Daily Papers

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

By reinterpreting a robust discriminative classifier as Energy-based Model (EBM), we offer a new take on the dynamics of adversarial training (AT). Our analysis of the energy landscape during AT reveals that untargeted attacks generate adversarial images much more in-distribution (lower energy) than the original data from the point of view of the model. Conversely, we observe the opposite for targeted attacks. On the ground of our thorough analysis, we present new theoretical and practical results that show how interpreting AT energy dynamics unlocks a better understanding: (1) AT dynamic is governed by three phases and robust overfitting occurs in the third phase with a drastic divergence between natural and adversarial energies (2) by rewriting the loss of TRadeoff-inspired Adversarial DEfense via Surrogate-loss minimization (TRADES) in terms of energies, we show that TRADES implicitly alleviates overfitting by means of aligning the natural energy with the adversarial one (3) we empirically show that all recent state-of-the-art robust classifiers are smoothing the energy landscape and we reconcile a variety of studies about understanding AT and weighting the loss function under the umbrella of EBMs. Motivated by rigorous evidence, we propose Weighted Energy Adversarial Training (WEAT), a novel sample weighting scheme that yields robust accuracy matching the state-of-the-art on multiple benchmarks such as CIFAR-10 and SVHN and going beyond in CIFAR-100 and Tiny-ImageNet. We further show that robust classifiers vary in the intensity and quality of their generative capabilities, and offer a simple method to push this capability, reaching a remarkable Inception Score (IS) and FID using a robust classifier without training for generative modeling. The code to reproduce our results is available at http://github.com/OmnAI-Lab/Robust-Classifiers-under-the-lens-of-EBM/ .

This paper focuses on multimodal alignment within the realm of Artificial Intelligence, particularly in text and image modalities. The semantic gap between the textual and visual modality poses a discrepancy problem towards the effectiveness of multi-modalities fusion. Therefore, we introduce Text-Image Joint Embedding Predictive Architecture (TI-JEPA), an innovative pre-training strategy that leverages energy-based model (EBM) framework to capture complex cross-modal relationships. TI-JEPA combines the flexibility of EBM in self-supervised learning to facilitate the compatibility between textual and visual elements. Through extensive experiments across multiple benchmarks, we demonstrate that TI-JEPA achieves state-of-the-art performance on multimodal sentiment analysis task (and potentially on a wide range of multimodal-based tasks, such as Visual Question Answering), outperforming existing pre-training methodologies. Our findings highlight the potential of using energy-based framework in advancing multimodal fusion and suggest significant improvements for downstream applications.

Data poisoning attacks pose a significant threat to the integrity of machine learning models by leading to misclassification of target distribution data by injecting adversarial examples during training. Existing state-of-the-art (SoTA) defense methods suffer from limitations, such as significantly reduced generalization performance and significant overhead during training, making them impractical or limited for real-world applications. In response to this challenge, we introduce a universal data purification method that defends naturally trained classifiers from malicious white-, gray-, and black-box image poisons by applying a universal stochastic preprocessing step Psi_{T}(x), realized by iterative Langevin sampling of a convergent Energy Based Model (EBM) initialized with an image x. Mid-run dynamics of Psi_{T}(x) purify poison information with minimal impact on features important to the generalization of a classifier network. We show that EBMs remain universal purifiers, even in the presence of poisoned EBM training data, and achieve SoTA defense on leading triggered and triggerless poisons. This work is a subset of a larger framework introduced in \pgen with a more detailed focus on EBM purification and poison defense.

Out-of-distribution (OOD) detection is a critical requirement for the deployment of deep neural networks. This paper introduces the HEAT model, a new post-hoc OOD detection method estimating the density of in-distribution (ID) samples using hybrid energy-based models (EBM) in the feature space of a pre-trained backbone. HEAT complements prior density estimators of the ID density, e.g. parametric models like the Gaussian Mixture Model (GMM), to provide an accurate yet robust density estimation. A second contribution is to leverage the EBM framework to provide a unified density estimation and to compose several energy terms. Extensive experiments demonstrate the significance of the two contributions. HEAT sets new state-of-the-art OOD detection results on the CIFAR-10 / CIFAR-100 benchmark as well as on the large-scale Imagenet benchmark. The code is available at: https://github.com/MarcLafon/heatood.

We propose a Distributional Approach for addressing Controlled Text Generation from pre-trained Language Models (LMs). This approach permits to specify, in a single formal framework, both "pointwise" and "distributional" constraints over the target LM -- to our knowledge, the first model with such generality -- while minimizing KL divergence from the initial LM distribution. The optimal target distribution is then uniquely determined as an explicit EBM (Energy-Based Model) representation. From that optimal representation we then train a target controlled Autoregressive LM through an adaptive distributional variant of Policy Gradient. We conduct a first set of experiments over pointwise constraints showing the advantages of our approach over a set of baselines, in terms of obtaining a controlled LM balancing constraint satisfaction with divergence from the initial LM. We then perform experiments over distributional constraints, a unique feature of our approach, demonstrating its potential as a remedy to the problem of Bias in Language Models. Through an ablation study, we show the effectiveness of our adaptive technique for obtaining faster convergence. (Code available at https://github.com/naver/gdc)

Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To close this gap, inspired by the recent efforts of learning EBMs by maximizing diffusion recovery likelihood (DRL), we propose cooperative diffusion recovery likelihood (CDRL), an effective approach to tractably learn and sample from a series of EBMs defined on increasingly noisy versions of a dataset, paired with an initializer model for each EBM. At each noise level, the two models are jointly estimated within a cooperative training framework: samples from the initializer serve as starting points that are refined by a few MCMC sampling steps from the EBM. The EBM is then optimized by maximizing recovery likelihood, while the initializer model is optimized by learning from the difference between the refined samples and the initial samples. In addition, we made several practical designs for EBM training to further improve the sample quality. Combining these advances, our approach significantly boost the generation performance compared to existing EBM methods on CIFAR-10 and ImageNet datasets. We also demonstrate the effectiveness of our models for several downstream tasks, including classifier-free guided generation, compositional generation, image inpainting and out-of-distribution detection.

Despite remarkable progress in autoregressive language models, alternative generative paradigms beyond left-to-right generation are still being actively explored. Discrete diffusion models, with the capacity for parallel generation, have recently emerged as a promising alternative. Unfortunately, these models still underperform the autoregressive counterparts, with the performance gap increasing when reducing the number of sampling steps. Our analysis reveals that this degradation is a consequence of an imperfect approximation used by diffusion models. In this work, we propose Energy-based Diffusion Language Model (EDLM), an energy-based model operating at the full sequence level for each diffusion step, introduced to improve the underlying approximation used by diffusion models. More specifically, we introduce an EBM in a residual form, and show that its parameters can be obtained by leveraging a pretrained autoregressive model or by finetuning a bidirectional transformer via noise contrastive estimation. We also propose an efficient generation algorithm via parallel important sampling. Comprehensive experiments on language modeling benchmarks show that our model can consistently outperform state-of-the-art diffusion models by a significant margin, and approaches autoregressive models' perplexity. We further show that, without any generation performance drop, our framework offers a 1.3times sampling speedup over existing diffusion models.

Data collection is often difficult in critical fields such as medicine, physics, and chemistry. As a result, classification methods usually perform poorly with these small datasets, leading to weak predictive performance. Increasing the training set with additional synthetic data, similar to data augmentation in images, is commonly believed to improve downstream classification performance. However, current tabular generative methods that learn either the joint distribution p(x, y) or the class-conditional distribution p(x mid y) often overfit on small datasets, resulting in poor-quality synthetic data, usually worsening classification performance compared to using real data alone. To solve these challenges, we introduce TabEBM, a novel class-conditional generative method using Energy-Based Models (EBMs). Unlike existing methods that use a shared model to approximate all class-conditional densities, our key innovation is to create distinct EBM generative models for each class, each modelling its class-specific data distribution individually. This approach creates robust energy landscapes, even in ambiguous class distributions. Our experiments show that TabEBM generates synthetic data with higher quality and better statistical fidelity than existing methods. When used for data augmentation, our synthetic data consistently improves the classification performance across diverse datasets of various sizes, especially small ones. Code is available at https://github.com/andreimargeloiu/TabEBM.

Text generation is ubiquitous in many NLP tasks, from summarization, to dialogue and machine translation. The dominant parametric approach is based on locally normalized models which predict one word at a time. While these work remarkably well, they are plagued by exposure bias due to the greedy nature of the generation process. In this work, we investigate un-normalized energy-based models (EBMs) which operate not at the token but at the sequence level. In order to make training tractable, we first work in the residual of a pretrained locally normalized language model and second we train using noise contrastive estimation. Furthermore, since the EBM works at the sequence level, we can leverage pretrained bi-directional contextual representations, such as BERT and RoBERTa. Our experiments on two large language modeling datasets show that residual EBMs yield lower perplexity compared to locally normalized baselines. Moreover, generation via importance sampling is very efficient and of higher quality than the baseline models according to human evaluation.

Energy-Based Models (EBMs) have emerged as a powerful framework in the realm of generative modeling, offering a unique perspective that aligns closely with principles of statistical mechanics. This review aims to provide physicists with a comprehensive understanding of EBMs, delineating their connection to other generative models such as Generative Adversarial Networks (GANs), Variational Autoencoders (VAEs), and Normalizing Flows. We explore the sampling techniques crucial for EBMs, including Markov Chain Monte Carlo (MCMC) methods, and draw parallels between EBM concepts and statistical mechanics, highlighting the significance of energy functions and partition functions. Furthermore, we delve into state-of-the-art training methodologies for EBMs, covering recent advancements and their implications for enhanced model performance and efficiency. This review is designed to clarify the often complex interconnections between these models, which can be challenging due to the diverse communities working on the topic.

Generative models (e.g., GANs, diffusion models) learn the underlying data distribution in an unsupervised manner. However, many applications of interest require sampling from a particular region of the output space or sampling evenly over a range of characteristics. For efficient sampling in these scenarios, we propose Generative Visual Prompt (PromptGen), a framework for distributional control over pre-trained generative models by incorporating knowledge of other off-the-shelf models. PromptGen defines control as energy-based models (EBMs) and samples images in a feed-forward manner by approximating the EBM with invertible neural networks, avoiding optimization at inference. Our experiments demonstrate how PromptGen can efficiently sample from several unconditional generative models (e.g., StyleGAN2, StyleNeRF, diffusion autoencoder, NVAE) in a controlled or/and de-biased manner using various off-the-shelf models: (1) with the CLIP model as control, PromptGen can sample images guided by text, (2) with image classifiers as control, PromptGen can de-bias generative models across a set of attributes or attribute combinations, and (3) with inverse graphics models as control, PromptGen can sample images of the same identity in different poses. (4) Finally, PromptGen reveals that the CLIP model shows a "reporting bias" when used as control, and PromptGen can further de-bias this controlled distribution in an iterative manner. The code is available at https://github.com/ChenWu98/Generative-Visual-Prompt.

We motivate Energy-Based Models (EBMs) as a promising model class for continual learning problems. Instead of tackling continual learning via the use of external memory, growing models, or regularization, EBMs change the underlying training objective to cause less interference with previously learned information. Our proposed version of EBMs for continual learning is simple, efficient, and outperforms baseline methods by a large margin on several benchmarks. Moreover, our proposed contrastive divergence-based training objective can be combined with other continual learning methods, resulting in substantial boosts in their performance. We further show that EBMs are adaptable to a more general continual learning setting where the data distribution changes without the notion of explicitly delineated tasks. These observations point towards EBMs as a useful building block for future continual learning methods.

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ 512times 512 unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Generative Pre-trained Transformer (GPT) architectures are the most popular design for language modeling. Energy-based modeling is a different paradigm that views inference as a dynamical process operating on an energy landscape. We propose a minimal modification of the GPT setting to unify it with the EBM framework. The inference step of our model, which we call eNeRgy-GPT (NRGPT), is conceptualized as an exploration of the tokens on the energy landscape. We prove, and verify empirically, that under certain circumstances this exploration becomes gradient descent, although they don't necessarily lead to the best performing models. We demonstrate that our model performs well for simple language (Shakespeare dataset), algebraic ListOPS tasks, and richer settings such as OpenWebText language modeling. We also observe that our models may be more resistant to overfitting, doing so only during very long training.

Inference-time computation techniques, analogous to human System 2 Thinking, have recently become popular for improving model performances. However, most existing approaches suffer from several limitations: they are modality-specific (e.g., working only in text), problem-specific (e.g., verifiable domains like math and coding), or require additional supervision/training on top of unsupervised pretraining (e.g., verifiers or verifiable rewards). In this paper, we ask the question "Is it possible to generalize these System 2 Thinking approaches, and develop models that learn to think solely from unsupervised learning?" Interestingly, we find the answer is yes, by learning to explicitly verify the compatibility between inputs and candidate-predictions, and then re-framing prediction problems as optimization with respect to this verifier. Specifically, we train Energy-Based Transformers (EBTs) -- a new class of Energy-Based Models (EBMs) -- to assign an energy value to every input and candidate-prediction pair, enabling predictions through gradient descent-based energy minimization until convergence. Across both discrete (text) and continuous (visual) modalities, we find EBTs scale faster than the dominant Transformer++ approach during training, achieving an up to 35% higher scaling rate with respect to data, batch size, parameters, FLOPs, and depth. During inference, EBTs improve performance with System 2 Thinking by 29% more than the Transformer++ on language tasks, and EBTs outperform Diffusion Transformers on image denoising while using fewer forward passes. Further, we find that EBTs achieve better results than existing models on most downstream tasks given the same or worse pretraining performance, suggesting that EBTs generalize better than existing approaches. Consequently, EBTs are a promising new paradigm for scaling both the learning and thinking capabilities of models.

Existing methods, such as concept bottleneck models (CBMs), have been successful in providing concept-based interpretations for black-box deep learning models. They typically work by predicting concepts given the input and then predicting the final class label given the predicted concepts. However, (1) they often fail to capture the high-order, nonlinear interaction between concepts, e.g., correcting a predicted concept (e.g., "yellow breast") does not help correct highly correlated concepts (e.g., "yellow belly"), leading to suboptimal final accuracy; (2) they cannot naturally quantify the complex conditional dependencies between different concepts and class labels (e.g., for an image with the class label "Kentucky Warbler" and a concept "black bill", what is the probability that the model correctly predicts another concept "black crown"), therefore failing to provide deeper insight into how a black-box model works. In response to these limitations, we propose Energy-based Concept Bottleneck Models (ECBMs). Our ECBMs use a set of neural networks to define the joint energy of candidate (input, concept, class) tuples. With such a unified interface, prediction, concept correction, and conditional dependency quantification are then represented as conditional probabilities, which are generated by composing different energy functions. Our ECBMs address both limitations of existing CBMs, providing higher accuracy and richer concept interpretations. Empirical results show that our approach outperforms the state-of-the-art on real-world datasets.

The availability of clean and diverse labeled data is a major roadblock for training models on complex tasks such as visual question answering (VQA). The extensive work on large vision-and-language models has shown that self-supervised learning is effective for pretraining multimodal interactions. In this technical report, we focus on visual representations. We review and evaluate self-supervised methods to leverage unlabeled images and pretrain a model, which we then fine-tune on a custom VQA task that allows controlled evaluation and diagnosis. We compare energy-based models (EBMs) with contrastive learning (CL). While EBMs are growing in popularity, they lack an evaluation on downstream tasks. We find that both EBMs and CL can learn representations from unlabeled images that enable training a VQA model on very little annotated data. In a simple setting similar to CLEVR, we find that CL representations also improve systematic generalization, and even match the performance of representations from a larger, supervised, ImageNet-pretrained model. However, we find EBMs to be difficult to train because of instabilities and high variability in their results. Although EBMs prove useful for OOD detection, other results on supervised energy-based training and uncertainty calibration are largely negative. Overall, CL currently seems a preferable option over EBMs.

Simultaneously achieving robust classification and high-fidelity generative modeling within a single framework presents a significant challenge. Hybrid approaches, such as Joint Energy-Based Models (JEM), interpret classifiers as EBMs but are often limited by the instability and poor sample quality inherent in SGLD-based training. We address these limitations by proposing a novel training framework that integrates adversarial training (AT) principles for both discriminative robustness and stable generative learning. The proposed method introduces three key innovations: (1) the replacement of SGLD-based JEM learning with a stable, AT-based approach that optimizes the energy function by discriminating between real data and PGD-generated contrastive samples using the BCE loss; (2) synergistic adversarial training for the discriminative component that enhances classification robustness while eliminating the need for explicit gradient penalties; and (3) a two-stage training procedure to resolve the incompatibility between batch normalization and EBM training. Experiments on CIFAR-10, CIFAR-100, and ImageNet demonstrate that our method substantially improves adversarial robustness over existing hybrid models while maintaining competitive generative performance. On ImageNet, when optimized for generative modeling, our model's generative fidelity surpasses that of BigGAN and approaches diffusion models, representing the first MCMC-based EBM approach to achieve high-quality generation on complex, high-resolution datasets. Our approach addresses key stability issues that have limited JEM scaling and demonstrates that adversarial training can serve as an effective foundation for unified frameworks capable of generating and robustly classifying visual data.

Reward models (RMs) are essential for aligning Large Language Models (LLMs) with human preferences. However, they often struggle with capturing complex human preferences and generalizing to unseen data. To address these challenges, we introduce Energy-Based Reward Model (EBRM), a lightweight post-hoc refinement framework that enhances RM robustness and generalization. EBRM models the reward distribution explicitly, capturing uncertainty in human preferences and mitigating the impact of noisy or misaligned annotations. It achieves this through conflict-aware data filtering, label-noise-aware contrastive training, and hybrid initialization. Notably, EBRM enhances RMs without retraining, making it computationally efficient and adaptable across different models and tasks. Empirical evaluations on RM benchmarks demonstrate significant improvements in both robustness and generalization, achieving up to a 5.97% improvement in safety-critical alignment tasks compared to standard RMs. Furthermore, reinforcement learning experiments confirm that our refined rewards enhance alignment quality, effectively delaying reward hacking. These results demonstrate our approach as a scalable and effective enhancement for existing RMs and alignment pipelines. The code is available at EBRM.

Generative artificial intelligence (AI) has made unprecedented advances in vision language models over the past two years. During the generative process, new samples (images) are generated from an unknown high-dimensional distribution. Markov Chain Monte Carlo (MCMC) methods are particularly effective in drawing samples from such complex, high-dimensional distributions. This makes MCMC methods an integral component for models like EBMs, ensuring accurate sample generation. Gradient-based optimization is at the core of modern generative models. The update step during the optimization forms a Markov chain where the new update depends only on the current state. This allows exploration of the parameter space in a memoryless manner, thus combining the benefits of gradient-based optimization and MCMC sampling. MCMC methods have shown an equally important role in physically based rendering where complex light paths are otherwise quite challenging to sample from simple importance sampling techniques. A lot of research is dedicated towards bringing physical realism to samples (images) generated from diffusion-based generative models in a data-driven manner, however, a unified framework connecting these techniques is still missing. In this course, we take the first steps toward understanding each of these components and exploring how MCMC could potentially serve as a bridge, linking these closely related areas of research. Our course aims to provide necessary theoretical and practical tools to guide students, researchers and practitioners towards the common goal of generative physically based rendering. All Jupyter notebooks with demonstrations associated to this tutorial can be found on the project webpage: https://sinbag.github.io/mcmc/

We introduce a new visual-interactive tool: Explainable Labeling Assistant (XLabel) that takes an explainable machine learning approach to data labeling. The main component of XLabel is the Explainable Boosting Machine (EBM), a predictive model that can calculate the contribution of each input feature towards the final prediction. As a case study, we use XLabel to predict the labels of four non-communicable diseases (NCDs): diabetes, hypertension, chronic kidney disease, and dyslipidemia. We demonstrate that EBM is an excellent choice of predictive model by comparing it against a rule-based and four other machine learning models. By performing 5-fold cross-validation on 427 medical records, EBM's prediction accuracy, precision, and F1-score are greater than 0.95 in all four NCDs. It performed as well as two black-box models and outperformed the other models in these metrics. In an additional experiment, when 40% of the records were intentionally mislabeled, EBM could recall the correct labels of more than 90% of these records.

In social sciences, researchers often face challenges when conducting large-scale experiments, particularly due to the simulations' complexity and the lack of technical expertise required to develop such frameworks. Agent-Based Modeling (ABM) is a computational approach that simulates agents' actions and interactions to evaluate how their behaviors influence the outcomes. However, the traditional implementation of ABM can be demanding and complex. Generative Agent-Based Modeling (GABM) offers a solution by enabling scholars to create simulations where AI-driven agents can generate complex behaviors based on underlying rules and interactions. This paper introduces a framework for designing reliable experiments using GABM, making sophisticated simulation techniques more accessible to researchers across various fields. We provide a step-by-step guide for selecting appropriate tools, designing the model, establishing experimentation protocols, and validating results.

In this paper, we establish a connection between the parameterization of flow-based and energy-based generative models, and present a new flow-based modeling approach called energy-based normalizing flow (EBFlow). We demonstrate that by optimizing EBFlow with score-matching objectives, the computation of Jacobian determinants for linear transformations can be entirely bypassed. This feature enables the use of arbitrary linear layers in the construction of flow-based models without increasing the computational time complexity of each training iteration from O(D^2L) to O(D^3L) for an L-layered model that accepts D-dimensional inputs. This makes the training of EBFlow more efficient than the commonly-adopted maximum likelihood training method. In addition to the reduction in runtime, we enhance the training stability and empirical performance of EBFlow through a number of techniques developed based on our analysis of the score-matching methods. The experimental results demonstrate that our approach achieves a significant speedup compared to maximum likelihood estimation while outperforming prior methods with a noticeable margin in terms of negative log-likelihood (NLL).

State-of-the-art deep learning models have achieved significant performance levels on various benchmarks. However, the excellent performance comes at a cost of inefficient computational cost. Light-weight architectures, on the other hand, achieve moderate accuracies, but at a much more desirable latency. This paper presents a new method of jointly using the large accurate models together with the small fast ones. To this end, we propose an Energy-Based Joint Reasoning (EBJR) framework that adaptively distributes the samples between shallow and deep models to achieve an accuracy close to the deep model, but latency close to the shallow one. Our method is applicable to out-of-the-box pre-trained models as it does not require an architecture change nor re-training. Moreover, it is easy to use and deploy, especially for cloud services. Through a comprehensive set of experiments on different down-stream tasks, we show that our method outperforms strong state-of-the-art approaches with a considerable margin. In addition, we propose specialized EBJR, an extension of our method where we create a smaller specialized side model that performs the target task only partially, but yields an even higher accuracy and faster inference. We verify the strengths of our methods with both theoretical and experimental evaluations.

Existing Score-Based Models (SBMs) can be categorized into constrained SBMs (CSBMs) or unconstrained SBMs (USBMs) according to their parameterization approaches. CSBMs model probability density functions as Boltzmann distributions, and assign their predictions as the negative gradients of some scalar-valued energy functions. On the other hand, USBMs employ flexible architectures capable of directly estimating scores without the need to explicitly model energy functions. In this paper, we demonstrate that the architectural constraints of CSBMs may limit their modeling ability. In addition, we show that USBMs' inability to preserve the property of conservativeness may lead to degraded performance in practice. To address the above issues, we propose Quasi-Conservative Score-Based Models (QCSBMs) for keeping the advantages of both CSBMs and USBMs. Our theoretical derivations demonstrate that the training objective of QCSBMs can be efficiently integrated into the training processes by leveraging the Hutchinson's trace estimator. In addition, our experimental results on the CIFAR-10, CIFAR-100, ImageNet, and SVHN datasets validate the effectiveness of QCSBMs. Finally, we justify the advantage of QCSBMs using an example of a one-layered autoencoder.

Generative Agent-Based Modeling (GABM) is an emerging simulation paradigm that combines the reasoning abilities of Large Language Models with traditional Agent-Based Modeling to replicate complex social behaviors, including interactions on social media. While prior work has focused on localized phenomena such as opinion formation and information spread, its potential to capture global network dynamics remains underexplored. This paper addresses this gap by analyzing GABM-based social media simulations through the lens of the Friendship Paradox (FP), a counterintuitive phenomenon where individuals, on average, have fewer friends than their friends. We propose a GABM framework for social media simulations, featuring generative agents that emulate real users with distinct personalities and interests. Using Twitter datasets on the US 2020 Election and the QAnon conspiracy, we show that the FP emerges naturally in GABM simulations. Consistent with real-world observations, the simulations unveil a hierarchical structure, where agents preferentially connect with others displaying higher activity or influence. Additionally, we find that infrequent connections primarily drive the FP, reflecting patterns in real networks. These findings validate GABM as a robust tool for modeling global social media phenomena and highlight its potential for advancing social science by enabling nuanced analysis of user behavior.

Large language models (LLMs) have attracted considerable attention in various fields for their cost-effective solutions to diverse challenges, especially with advancements in instruction tuning and quantization. E-commerce, with its complex tasks and extensive product-user interactions, presents a promising application area for LLMs. However, the domain-specific concepts and knowledge inherent in e-commerce pose significant challenges for adapting general LLMs. To address this issue, we developed EC-Guide https://github.com/fzp0424/EC-Guide-KDDUP-2024, a comprehensive e-commerce guide for instruction tuning and quantization of LLMs. We also heuristically integrated Chain-of-Thought (CoT) during inference to enhance arithmetic performance. Our approach achieved the 2nd place in Track 2 and 5th place in Track 5 at the Amazon KDD Cup'24 https://www.aicrowd.com/challenges/amazon-kdd-cup-2024-multi-task-online-shopping-challenge-for-llms. Additionally, our solution is model-agnostic, enabling effective scalability across larger systems.

LLMs have transformed NLP, yet deploying them on edge devices poses great carbon challenges. Prior estimators remain incomplete, neglecting peripheral energy use, distinct prefill/decode behaviors, and SoC design complexity. This paper presents CO2-Meter, a unified framework for estimating operational and embodied carbon in LLM edge inference. Contributions include: (1) equation-based peripheral energy models and datasets; (2) a GNN-based predictor with phase-specific LLM energy data; (3) a unit-level embodied carbon model for SoC bottleneck analysis; and (4) validation showing superior accuracy over prior methods. Case studies show CO2-Meter's effectiveness in identifying carbon hotspots and guiding sustainable LLM design on edge platforms. Source code: https://github.com/fuzhenxiao/CO2-Meter

Learning image classification and image generation using the same set of network parameters is a challenging problem. Recent advanced approaches perform well in one task often exhibit poor performance in the other. This work introduces an energy-based classifier and generator, namely EGC, which can achieve superior performance in both tasks using a single neural network. Unlike a conventional classifier that outputs a label given an image (i.e., a conditional distribution p(y|x)), the forward pass in EGC is a classifier that outputs a joint distribution p(x,y), enabling an image generator in its backward pass by marginalizing out the label y. This is done by estimating the energy and classification probability given a noisy image in the forward pass, while denoising it using the score function estimated in the backward pass. EGC achieves competitive generation results compared with state-of-the-art approaches on ImageNet-1k, CelebA-HQ and LSUN Church, while achieving superior classification accuracy and robustness against adversarial attacks on CIFAR-10. This work represents the first successful attempt to simultaneously excel in both tasks using a single set of network parameters. We believe that EGC bridges the gap between discriminative and generative learning.

Recent work in scientific machine learning (SciML) has focused on incorporating partial differential equation (PDE) information into the learning process. Much of this work has focused on relatively ``easy'' PDE operators (e.g., elliptic and parabolic), with less emphasis on relatively ``hard'' PDE operators (e.g., hyperbolic). Within numerical PDEs, the latter problem class requires control of a type of volume element or conservation constraint, which is known to be challenging. Delivering on the promise of SciML requires seamlessly incorporating both types of problems into the learning process. To address this issue, we propose ProbConserv, a framework for incorporating conservation constraints into a generic SciML architecture. To do so, ProbConserv combines the integral form of a conservation law with a Bayesian update. We provide a detailed analysis of ProbConserv on learning with the Generalized Porous Medium Equation (GPME), a widely-applicable parameterized family of PDEs that illustrates the qualitative properties of both easier and harder PDEs. ProbConserv is effective for easy GPME variants, performing well with state-of-the-art competitors; and for harder GPME variants it outperforms other approaches that do not guarantee volume conservation. ProbConserv seamlessly enforces physical conservation constraints, maintains probabilistic uncertainty quantification (UQ), and deals well with shocks and heteroscedasticities. In each case, it achieves superior predictive performance on downstream tasks.

Diffusion models may be formulated as a time-indexed sequence of energy-based models, where the score corresponds to the negative gradient of an energy function. As opposed to learning the score directly, an energy parameterization is attractive as the energy itself can be used to control generation via Monte Carlo samplers. Architectural constraints and training instability in energy parameterized models have so far yielded inferior performance compared to directly approximating the score or denoiser. We address these deficiencies by introducing a novel training regime for the energy function through distillation of pre-trained diffusion models, resembling a Helmholtz decomposition of the score vector field. We further showcase the synergies between energy and score by casting the diffusion sampling procedure as a Feynman Kac model where sampling is controlled using potentials from the learnt energy functions. The Feynman Kac model formalism enables composition and low temperature sampling through sequential Monte Carlo.

Agent-based modeling has been around for decades, and applied widely across the social and natural sciences. The scope of this research method is now poised to grow dramatically as it absorbs the new affordances provided by Large Language Models (LLM)s. Generative Agent-Based Models (GABM) are not just classic Agent-Based Models (ABM)s where the agents talk to one another. Rather, GABMs are constructed using an LLM to apply common sense to situations, act "reasonably", recall common semantic knowledge, produce API calls to control digital technologies like apps, and communicate both within the simulation and to researchers viewing it from the outside. Here we present Concordia, a library to facilitate constructing and working with GABMs. Concordia makes it easy to construct language-mediated simulations of physically- or digitally-grounded environments. Concordia agents produce their behavior using a flexible component system which mediates between two fundamental operations: LLM calls and associative memory retrieval. A special agent called the Game Master (GM), which was inspired by tabletop role-playing games, is responsible for simulating the environment where the agents interact. Agents take actions by describing what they want to do in natural language. The GM then translates their actions into appropriate implementations. In a simulated physical world, the GM checks the physical plausibility of agent actions and describes their effects. In digital environments simulating technologies such as apps and services, the GM may handle API calls to integrate with external tools such as general AI assistants (e.g., Bard, ChatGPT), and digital apps (e.g., Calendar, Email, Search, etc.). Concordia was designed to support a wide array of applications both in scientific research and for evaluating performance of real digital services by simulating users and/or generating synthetic data.

We introduce marginalization models (MaMs), a new family of generative models for high-dimensional discrete data. They offer scalable and flexible generative modeling with tractable likelihoods by explicitly modeling all induced marginal distributions. Marginalization models enable fast evaluation of arbitrary marginal probabilities with a single forward pass of the neural network, which overcomes a major limitation of methods with exact marginal inference, such as autoregressive models (ARMs). We propose scalable methods for learning the marginals, grounded in the concept of "marginalization self-consistency". Unlike previous methods, MaMs support scalable training of any-order generative models for high-dimensional problems under the setting of energy-based training, where the goal is to match the learned distribution to a given desired probability (specified by an unnormalized (log) probability function such as energy function or reward function). We demonstrate the effectiveness of the proposed model on a variety of discrete data distributions, including binary images, language, physical systems, and molecules, for maximum likelihood and energy-based training settings. MaMs achieve orders of magnitude speedup in evaluating the marginal probabilities on both settings. For energy-based training tasks, MaMs enable any-order generative modeling of high-dimensional problems beyond the capability of previous methods. Code is at https://github.com/PrincetonLIPS/MaM.

The evaluation of large language models is a complex task, in which several approaches have been proposed. The most common is the use of automated benchmarks in which LLMs have to answer multiple-choice questions of different topics. However, this method has certain limitations, being the most concerning, the poor correlation with the humans. An alternative approach, is to have humans evaluate the LLMs. This poses scalability issues as there is a large and growing number of models to evaluate making it impractical (and costly) to run traditional studies based on recruiting a number of evaluators and having them rank the responses of the models. An alternative approach is the use of public arenas, such as the popular LM arena, on which any user can freely evaluate models on any question and rank the responses of two models. The results are then elaborated into a model ranking. An increasingly important aspect of LLMs is their energy consumption and, therefore, evaluating how energy awareness influences the decisions of humans in selecting a model is of interest. In this paper, we present GEA, the Generative Energy Arena, an arena that incorporates information on the energy consumption of the model in the evaluation process. Preliminary results obtained with GEA are also presented, showing that for most questions, when users are aware of the energy consumption, they favor smaller and more energy efficient models. This suggests that for most user interactions, the extra cost and energy incurred by the more complex and top-performing models do not provide an increase in the perceived quality of the responses that justifies their use.

In the domain of model-based engineering, models are essential components that enable system design and analysis. Traditionally, the creation of these models has been a manual process requiring not only deep modeling expertise but also substantial domain knowledge of target systems. With the rapid advancement of generative artificial intelligence, large language models (LLMs) show potential for automating model generation. This work explores the generation of instance models using LLMs, focusing specifically on producing XMI-based instance models from Ecore metamodels and natural language specifications. We observe that current LLMs struggle to directly generate valid XMI models. To address this, we propose a two-step approach: first, using LLMs to produce a simplified structured output containing all necessary instance model information, namely a conceptual instance model, and then compiling this intermediate representation into a valid XMI file. The conceptual instance model is format-independent, allowing it to be transformed into various modeling formats via different compilers. The feasibility of the proposed method has been demonstrated using several LLMs, including GPT-4o, o1-preview, Llama 3.1 (8B and 70B). Results show that the proposed method significantly improves the usability of LLMs for instance model generation tasks. Notably, the smaller open-source model, Llama 3.1 70B, demonstrated performance comparable to proprietary GPT models within the proposed framework.

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real world applications. The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels. Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost. In that regard, we propose a novel measure -- Meta-Distribution Energy (MDE) -- that allows the AutoEval framework to be both more efficient and effective. The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning. We further provide our theoretical insights by connecting the MDE with the classification loss. We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches. We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels. Code and data are available: https://github.com/pengr/Energy_AutoEval

Recent advances in foundation models have shown great promise in domains such as natural language processing and computer vision, and similar efforts are now emerging in the Earth Observation community. These models aim to generalize across tasks with limited supervision, reducing the need for training separate models for each task. However, current strategies, which largely focus on scaling model size and dataset volume, require prohibitive computational and data resources, limiting accessibility to only a few large institutions. Moreover, this paradigm of ever-larger models stands in stark contrast with the principles of sustainable and environmentally responsible AI, as it leads to immense carbon footprints and resource inefficiency. In this work, we present a novel and efficient alternative: an Ensemble-of-Specialists framework for building Remote Sensing Foundation Models (RSFMs). Our method decomposes the training process into lightweight, task-specific ConvNeXtV2 specialists that can be frozen and reused. This modular approach offers strong advantages in efficiency, interpretability, and extensibility. Moreover, it naturally supports federated training, pruning, and continuous specialist integration, making it particularly well-suited for collaborative and resource-constrained settings. Our framework sets a new direction for building scalable and efficient RSFMs. All codes and pretrained models are available at https://github.com/pierreadorni/EoS-FM.

Large Language Models (LLMs) are becoming integral to daily life, showcasing their vast potential across various Natural Language Processing (NLP) tasks. Beyond NLP, LLMs are increasingly used in software development tasks, such as code completion, modification, bug fixing, and code translation. Software engineers widely use tools like GitHub Copilot and Amazon Q, streamlining workflows and automating tasks with high accuracy. While the resource and energy intensity of LLM training is often highlighted, inference can be even more resource-intensive over time, as it's a continuous process with a high number of invocations. Therefore, developing resource-efficient alternatives for LLM inference is crucial for sustainability. This work proposes GREEN-CODE, a framework for energy-aware code generation in LLMs. GREEN-CODE performs dynamic early exit during LLM inference. We train a Reinforcement Learning (RL) agent that learns to balance the trade-offs between accuracy, latency, and energy consumption. Our approach is evaluated on two open-source LLMs, Llama 3.2 3B and OPT 2.7B, using the JavaCorpus and PY150 datasets. Results show that our method reduces the energy consumption between 23-50 % on average for code generation tasks without significantly affecting accuracy.

Large language models (LLMs), as a novel information technology, are seeing increasing adoption in the Architecture, Engineering, and Construction (AEC) field. They have shown their potential to streamline processes throughout the building lifecycle. However, the robustness and reliability of LLMs in such a specialized and safety-critical domain remain to be evaluated. To address this challenge, this paper establishes AECBench, a comprehensive benchmark designed to quantify the strengths and limitations of current LLMs in the AEC domain. The benchmark defines 23 representative tasks within a five-level cognition-oriented evaluation framework encompassing Knowledge Memorization, Understanding, Reasoning, Calculation, and Application. These tasks were derived from authentic AEC practice, with scope ranging from codes retrieval to specialized documents generation. Subsequently, a 4,800-question dataset encompassing diverse formats, including open-ended questions, was crafted primarily by engineers and validated through a two-round expert review. Furthermore, an LLM-as-a-Judge approach was introduced to provide a scalable and consistent methodology for evaluating complex, long-form responses leveraging expert-derived rubrics. Through the evaluation of nine LLMs, a clear performance decline across five cognitive levels was revealed. Despite demonstrating proficiency in foundational tasks at the Knowledge Memorization and Understanding levels, the models showed significant performance deficits, particularly in interpreting knowledge from tables in building codes, executing complex reasoning and calculation, and generating domain-specific documents. Consequently, this study lays the groundwork for future research and development aimed at the robust and reliable integration of LLMs into safety-critical engineering practices.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.

The carbon footprint associated with large language models (LLMs) is a significant concern, encompassing emissions from their training, inference, experimentation, and storage processes, including operational and embodied carbon emissions. An essential aspect is accurately estimating the carbon impact of emerging LLMs even before their training, which heavily relies on GPU usage. Existing studies have reported the carbon footprint of LLM training, but only one tool, mlco2, can predict the carbon footprint of new neural networks prior to physical training. However, mlco2 has several serious limitations. It cannot extend its estimation to dense or mixture-of-experts (MoE) LLMs, disregards critical architectural parameters, focuses solely on GPUs, and cannot model embodied carbon footprints. Addressing these gaps, we introduce \carb, an end-to-end carbon footprint projection model designed for both dense and MoE LLMs. Compared to mlco2, \carb~significantly enhances the accuracy of carbon footprint estimations for various LLMs. The source code is released at https://github.com/SotaroKaneda/MLCarbon.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

Artificial intelligence systems significantly impact the environment, particularly in natural language processing (NLP) tasks. These tasks often require extensive computational resources to train deep neural networks, including large-scale language models containing billions of parameters. This study analyzes the trade-offs between energy consumption and performance across three neural language models: two pre-trained models (T5-base and BART-base), and one large language model (LLaMA 3-8B). These models were fine-tuned for the text summarization task, focusing on generating research paper highlights that encapsulate the core themes of each paper. A wide range of evaluation metrics, including ROUGE, METEOR, MoverScore, BERTScore, and SciBERTScore, were employed to assess their performance. Furthermore, the carbon footprint associated with fine-tuning each model was measured, offering a comprehensive assessment of their environmental impact. This research underscores the importance of incorporating environmental considerations into the design and implementation of neural language models and calls for the advancement of energy-efficient AI methodologies.

Traditional foundation models are pre-trained on broad datasets to reduce the training resources (e.g., time, energy, labeled samples) needed for fine-tuning a wide range of downstream tasks. However, traditional foundation models struggle with out-of-distribution prediction and can produce outputs that are unrealistic and physically infeasible. We propose the notation of physics-guided foundation models (PGFM), that is, foundation models integrated with broad or general domain (e.g., scientific) physical knowledge applicable to a wide range of downstream tasks.

The environmental impact of Artificial Intelligence (AI) is emerging as a significant global concern, particularly regarding model training. In this paper, we introduce GREEN (Guided Recommendations of Energy-Efficient Networks), a novel, inference-time approach for recommending Pareto-optimal AI model configurations that optimize validation performance and energy consumption across diverse AI domains and tasks. Our approach directly addresses the limitations of current eco-efficient neural architecture search methods, which are often restricted to specific architectures or tasks. Central to this work is EcoTaskSet, a dataset comprising training dynamics from over 1767 experiments across computer vision, natural language processing, and recommendation systems using both widely used and cutting-edge architectures. Leveraging this dataset and a prediction model, our approach demonstrates effectiveness in selecting the best model configuration based on user preferences. Experimental results show that our method successfully identifies energy-efficient configurations while ensuring competitive performance.

Discovering the intended items of user queries from a massive repository of items is one of the main goals of an e-commerce search system. Relevance prediction is essential to the search system since it helps improve performance. When online serving a relevance model, the model is required to perform fast and accurate inference. Currently, the widely used models such as Bi-encoder and Cross-encoder have their limitations in accuracy or inference speed respectively. In this work, we propose a novel model called the Entity-Based Relevance Model (EBRM). We identify the entities contained in an item and decompose the QI (query-item) relevance problem into multiple QE (query-entity) relevance problems; we then aggregate their results to form the QI prediction using a soft logic formulation. The decomposition allows us to use a Cross-encoder QE relevance module for high accuracy as well as cache QE predictions for fast online inference. Utilizing soft logic makes the prediction procedure interpretable and intervenable. We also show that pretraining the QE module with auto-generated QE data from user logs can further improve the overall performance. The proposed method is evaluated on labeled data from e-commerce websites. Empirical results show that it achieves promising improvements with computation efficiency.

In the rapidly evolving realm of artificial intelligence, deploying large language models (LLMs) poses increasingly pressing computational and environmental challenges. This paper introduces MELODI - Monitoring Energy Levels and Optimization for Data-driven Inference - a multifaceted framework crafted to monitor and analyze the energy consumed during LLM inference processes. MELODI enables detailed observations of power consumption dynamics and facilitates the creation of a comprehensive dataset reflective of energy efficiency across varied deployment scenarios. The dataset, generated using MELODI, encompasses a broad spectrum of LLM deployment frameworks, multiple language models, and extensive prompt datasets, enabling a comparative analysis of energy use. Using the dataset, we investigate how prompt attributes, including length and complexity, correlate with energy expenditure. Our findings indicate substantial disparities in energy efficiency, suggesting ample scope for optimization and adoption of sustainable measures in LLM deployment. Our contribution lies not only in the MELODI framework but also in the novel dataset, a resource that can be expanded by other researchers. Thus, MELODI is a foundational tool and dataset for advancing research into energy-conscious LLM deployment, steering the field toward a more sustainable future.

State-of-art NPUs are typically architected as a self-contained sub-system with multiple heterogeneous hardware computing modules, and a dataflow-driven programming model. There lacks well-established methodology and tools in the industry to evaluate and compare the performance of NPUs from different architectures. We present an event-based performance modeling framework, VPU-EM, targeting scalable performance evaluation of modern NPUs across diversified AI workloads. The framework adopts high-level event-based system-simulation methodology to abstract away design details for speed, while maintaining hardware pipelining, concurrency and interaction with software task scheduling. It is natively developed in Python and built to interface directly with AI frameworks such as Tensorflow, PyTorch, ONNX and OpenVINO, linking various in-house NPU graph compilers to achieve optimized full model performance. Furthermore, VPU-EM also provides the capability to model power characteristics of NPU in Power-EM mode to enable joint performance/power analysis. Using VPU-EM, we conduct performance/power analysis of models from representative neural network architecture. We demonstrate that even though this framework is developed for Intel VPU, an Intel in-house NPU IP technology, the methodology can be generalized for analysis of modern NPUs.

Recent advancements in large language models (LLMs) have led to significant successes across various applications, where the most noticeable is to a series of emerging capabilities, particularly in the areas of In-Context Learning (ICL) and Chain-of-Thought (CoT). To better understand and control model performance, many studies have begun investigating the underlying causes of these phenomena and their impact on task outcomes. However, existing explanatory frameworks predominantly focus on isolating and explaining ICL and CoT independently, leading to an incomplete understanding of their combined influence on model performance. To address this gap, we propose the Electronic Circuit Model (ECM), which provides a foundation for developing scalable, learnable policies and improving the management of AI-generated content. Specifically, ECM conceptualizes model behavior as an electronic circuit: ICL is represented as semantic magnetic field to providing an additional voltage following Faraday's Law, while CoT is modeled as series resistors to constrain the model output performance following Ohm's Law. Experimental results demonstrate that the ECM effectively predicts and explains LLM performance across a variety of prompting strategies. Furthermore, we apply ECM to advanced reasoning strategy optimization on a series of tasks, such as the International Olympiad in Informatics (IOI) and the International Mathematical Olympiad (IMO), achieving competitive performance that surpasses nearly 80% of top human competitors.

Expectation maximization (EM) algorithm is to find maximum likelihood solution for models having latent variables. A typical example is Gaussian Mixture Model (GMM) which requires Gaussian assumption, however, natural images are highly non-Gaussian so that GMM cannot be applied to perform clustering task on pixel space. To overcome such limitation, we propose a GAN based EM learning framework that can maximize the likelihood of images and estimate the latent variables with only the constraint of L-Lipschitz continuity. We call this model GAN-EM, which is a framework for image clustering, semi-supervised classification and dimensionality reduction. In M-step, we design a novel loss function for discriminator of GAN to perform maximum likelihood estimation (MLE) on data with soft class label assignments. Specifically, a conditional generator captures data distribution for K classes, and a discriminator tells whether a sample is real or fake for each class. Since our model is unsupervised, the class label of real data is regarded as latent variable, which is estimated by an additional network (E-net) in E-step. The proposed GAN-EM achieves state-of-the-art clustering and semi-supervised classification results on MNIST, SVHN and CelebA, as well as comparable quality of generated images to other recently developed generative models.

Model predictive control (MPC)-based energy management systems (EMS) are essential for ensuring optimal, secure, and stable operation in microgrids with high penetrations of distributed energy resources. However, due to the high computational cost for the decision-making, the conventional MPC-based EMS typically adopts a simplified integrated-bus power balance model. While this simplification is effective for small networks, large-scale systems require a more detailed branch flow model to account for the increased impact of grid power losses and security constraints. This work proposes an efficient and reliable MPC-based EMS that incorporates power-loss effects and grid-security constraints. %, while adaptively shaping the battery power profile in response to online renewable inputs, achieving reduced operational costs. It enhances system reliability, reduces operational costs, and shows strong potential for online implementation due to its reduced computational effort. Specifically, a second-order cone program (SOCP) branch flow relaxation is integrated into the constraint set, yielding a convex formulation that guarantees globally optimal solutions with high computational efficiency. Owing to the radial topology of the microgrid, this relaxation is practically tight, ensuring equivalence to the original problem. Building on this foundation, an online demand response (DR) module is designed to further reduce the operation cost through peak shaving. To the best of our knowledge, no prior MPC-EMS framework has simultaneously modeled losses and security constraints while coordinating flexible loads within a unified architecture. The developed framework enables secure operation with effective peak shaving and reduced total cost. The effectiveness of the proposed method is validated on 10-bus, 18-bus, and 33-bus systems.

Large Language Models (LLMs) have recently shown remarkable capabilities in various software engineering tasks, spurring the rapid growth of the Large Language Models for Software Engineering (LLM4SE) area. However, limited attention has been paid to developing efficient LLM4SE techniques that demand minimal computational cost, time, and memory resources, as well as green LLM4SE solutions that reduce energy consumption, water usage, and carbon emissions. This paper aims to redirect the focus of the research community towards the efficiency and greenness of LLM4SE, while also sharing potential research directions to achieve this goal. It commences with a brief overview of the significance of LLM4SE and highlights the need for efficient and green LLM4SE solutions. Subsequently, the paper presents a vision for a future where efficient and green LLM4SE revolutionizes the LLM-based software engineering tool landscape, benefiting various stakeholders, including industry, individual practitioners, and society. The paper then delineates a roadmap for future research, outlining specific research paths and potential solutions for the research community to pursue. While not intended to be a definitive guide, the paper aims to inspire further progress, with the ultimate goal of establishing efficient and green LLM4SE as a central element in the future of software engineering.

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular systems. However, while classical diffusion sampling usually recovers the training distribution, the corresponding energy-based interpretation of the learned score is often inconsistent with this distribution, even for low-dimensional toy systems. We trace this inconsistency to inaccuracies of the learned score at very small diffusion timesteps, where the model must capture the correct evolution of the data distribution. In this regime, diffusion models fail to satisfy the Fokker--Planck equation, which governs the evolution of the score. We interpret this deviation as one source of the observed inconsistencies and propose an energy-based diffusion model with a Fokker--Planck-derived regularization term to enforce consistency. We demonstrate our approach by sampling and simulating multiple biomolecular systems, including fast-folding proteins, and by introducing a state-of-the-art transferable Boltzmann emulator for dipeptides that supports simulation and achieves improved consistency and efficient sampling. Our code, model weights, and self-contained JAX and PyTorch notebooks are available at https://github.com/noegroup/ScoreMD.

Entity matching (EM), the task of identifying whether two descriptions refer to the same entity, is essential in data management. Traditional methods have evolved from rule-based to AI-driven approaches, yet current techniques using large language models (LLMs) often fall short due to their reliance on static knowledge and rigid, predefined prompts. In this paper, we introduce Libem, a compound AI system designed to address these limitations by incorporating a flexible, tool-oriented approach. Libem supports entity matching through dynamic tool use, self-refinement, and optimization, allowing it to adapt and refine its process based on the dataset and performance metrics. Unlike traditional solo-AI EM systems, which often suffer from a lack of modularity that hinders iterative design improvements and system optimization, Libem offers a composable and reusable toolchain. This approach aims to contribute to ongoing discussions and developments in AI-driven data management.

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

Unsupervised domain adaptation has recently emerged as an effective paradigm for generalizing deep neural networks to new target domains. However, there is still enormous potential to be tapped to reach the fully supervised performance. In this paper, we present a novel active learning strategy to assist knowledge transfer in the target domain, dubbed active domain adaptation. We start from an observation that energy-based models exhibit free energy biases when training (source) and test (target) data come from different distributions. Inspired by this inherent mechanism, we empirically reveal that a simple yet efficient energy-based sampling strategy sheds light on selecting the most valuable target samples than existing approaches requiring particular architectures or computation of the distances. Our algorithm, Energy-based Active Domain Adaptation (EADA), queries groups of target data that incorporate both domain characteristic and instance uncertainty into every selection round. Meanwhile, by aligning the free energy of target data compact around the source domain via a regularization term, domain gap can be implicitly diminished. Through extensive experiments, we show that EADA surpasses state-of-the-art methods on well-known challenging benchmarks with substantial improvements, making it a useful option in the open world. Code is available at https://github.com/BIT-DA/EADA.

The widespread adoption of electric vehicles (EVs) has increased the importance of demand response in smart grids. This paper proposes a two-layer demand response optimization framework for EV users and aggregators, leveraging large language models (LLMs) to balance electricity supply and demand and optimize energy utilization during EV charging. The upper-layer model, focusing on the aggregator, aims to maximize profits by adjusting retail electricity prices. The lower-layer model targets EV users, using LLMs to simulate charging demands under varying electricity prices and optimize both costs and user comfort. The study employs a multi-threaded LLM decision generator to dynamically analyze user behavior, charging preferences, and psychological factors. The framework utilizes the PSO method to optimize electricity prices, ensuring user needs are met while increasing aggregator profits. Simulation results show that the proposed model improves EV charging efficiency, alleviates peak power loads, and stabilizes smart grid operations.

A major challenge in deploying world models is the trade-off between size and performance. Large world models can capture rich physical dynamics but require massive computing resources, making them impractical for edge devices. Small world models are easier to deploy but often struggle to learn accurate physics, leading to poor predictions. We propose the Physics-Informed BEV World Model (PIWM), a compact model designed to efficiently capture physical interactions in bird's-eye-view (BEV) representations. PIWM uses Soft Mask during training to improve dynamic object modeling and future prediction. We also introduce a simple yet effective technique, Warm Start, for inference to enhance prediction quality with a zero-shot model. Experiments show that at the same parameter scale (400M), PIWM surpasses the baseline by 60.6% in weighted overall score. Moreover, even when compared with the largest baseline model (400M), the smallest PIWM (130M Soft Mask) achieves a 7.4% higher weighted overall score with a 28% faster inference speed.

Foundation models, or large atomistic models (LAMs), aim to universally represent the ground-state potential energy surface (PES) of atomistic systems as defined by density functional theory (DFT). The scaling law is pivotal in the development of large models, suggesting that their generalizability in downstream tasks consistently improves with increased model size, expanded training datasets, and larger computational budgets. In this study, we present DPA3, a multi-layer graph neural network founded on line graph series (LiGS), designed explicitly for the era of LAMs. We demonstrate that the generalization error of the DPA3 model adheres to the scaling law. The scalability in the number of model parameters is attained by stacking additional layers within DPA3. Additionally, the model employs a dataset encoding mechanism that decouples the scaling of training data size from the model size within its multi-task training framework. When trained as problem-oriented potential energy models, the DPA3 model exhibits superior accuracy in the majority of benchmark cases, encompassing systems with diverse features, including molecules, bulk materials, surface and cluster catalysts, two-dimensional materials, and battery materials. When trained as a LAM on the OpenLAM-v1 dataset, the DPA-3.1-3M model exhibits state-of-the-art performance in the LAMBench benchmark suite for LAMs, demonstrating lowest overall zero-shot generalization error across 17 downstream tasks from a broad spectrum of research domains. This performance suggests superior accuracy as an out-of-the-box potential model, requiring minimal fine-tuning data for downstream scientific applications.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

As the adoption of Generative AI in real-world services grow explosively, energy has emerged as a critical bottleneck resource. However, energy remains a metric that is often overlooked, under-explored, or poorly understood in the context of building ML systems. We present the ML.ENERGY Benchmark, a benchmark suite and tool for measuring inference energy consumption under realistic service environments, and the corresponding ML.ENERGY Leaderboard, which have served as a valuable resource for those hoping to understand and optimize the energy consumption of their generative AI services. In this paper, we explain four key design principles for benchmarking ML energy we have acquired over time, and then describe how they are implemented in the ML.ENERGY Benchmark. We then highlight results from the latest iteration of the benchmark, including energy measurements of 40 widely used model architectures across 6 different tasks, case studies of how ML design choices impact energy consumption, and how automated optimization recommendations can lead to significant (sometimes more than 40%) energy savings without changing what is being computed by the model. The ML.ENERGY Benchmark is open-source and can be easily extended to various customized models and application scenarios.

This paper will discuss the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describe experimental observables useful for understanding detector performance. The scintillation and ionization yield distributions for signal and background will be presented using the Noble Element Simulation Technique (NEST), which is a toolkit based on experimental data and simple, empirical formulae, which mimic previous microphysics modeling, but are guided by data. The NEST models for light and charge production as a function of the particle type, energy, and electric field will be reviewed, as well as models for energy resolution and final pulse areas. NEST will be compared to other models or sets of models, and vetted against real data, with several specific examples pulled from XENON, ZEPLIN, LUX, LZ, PandaX, and table-top experiments used for calibrations.

Providing effective treatment and making informed clinical decisions are essential goals of modern medicine and clinical care. We are interested in simulating disease dynamics for clinical decision-making, leveraging recent advances in large generative models. To this end, we introduce the Medical World Model (MeWM), the first world model in medicine that visually predicts future disease states based on clinical decisions. MeWM comprises (i) vision-language models to serve as policy models, and (ii) tumor generative models as dynamics models. The policy model generates action plans, such as clinical treatments, while the dynamics model simulates tumor progression or regression under given treatment conditions. Building on this, we propose the inverse dynamics model that applies survival analysis to the simulated post-treatment tumor, enabling the evaluation of treatment efficacy and the selection of the optimal clinical action plan. As a result, the proposed MeWM simulates disease dynamics by synthesizing post-treatment tumors, with state-of-the-art specificity in Turing tests evaluated by radiologists. Simultaneously, its inverse dynamics model outperforms medical-specialized GPTs in optimizing individualized treatment protocols across all metrics. Notably, MeWM improves clinical decision-making for interventional physicians, boosting F1-score in selecting the optimal TACE protocol by 13%, paving the way for future integration of medical world models as the second readers.

Mathematical modeling is a cornerstone of scientific discovery and engineering practice, enabling the translation of real-world problems into formal systems across domains such as physics, biology, and economics. Unlike mathematical reasoning, which assumes a predefined formulation, modeling requires open-ended problem analysis, abstraction, and principled formalization. While Large Language Models (LLMs) have shown strong reasoning capabilities, they fall short in rigorous model construction, limiting their utility in real-world problem-solving. To this end, we formalize the task of LLM-powered real-world mathematical modeling, where agents must analyze problems, construct domain-appropriate formulations, and generate complete end-to-end solutions. We introduce MM-Bench, a curated benchmark of 111 problems from the Mathematical Contest in Modeling (MCM/ICM), spanning the years 2000 to 2025 and across ten diverse domains such as physics, biology, and economics. To tackle this task, we propose MM-Agent, an expert-inspired framework that decomposes mathematical modeling into four stages: open-ended problem analysis, structured model formulation, computational problem solving, and report generation. Experiments on MM-Bench show that MM-Agent significantly outperforms baseline agents, achieving an 11.88\% improvement over human expert solutions while requiring only 15 minutes and \$0.88 per task using GPT-4o. Furthermore, under official MCM/ICM protocols, MM-Agent assisted two undergraduate teams in winning the Finalist Award (top 2.0\% among 27,456 teams) in MCM/ICM 2025, demonstrating its practical effectiveness as a modeling copilot. Our code is available at https://github.com/usail-hkust/LLM-MM-Agent

Shannon, in his seminal paper introducing information theory, divided the communication into three levels: technical, semantic, and effectivenss. While the technical level is concerned with accurate reconstruction of transmitted symbols, the semantic and effectiveness levels deal with the inferred meaning and its effect on the receiver. Thanks to telecommunications, the first level problem has produced great advances like the internet. Large Language Models (LLMs) make some progress towards the second goal, but the third level still remains largely untouched. The third problem deals with predicting and optimizing communication for desired receiver behavior. LLMs, while showing wide generalization capabilities across a wide range of tasks, are unable to solve for this. One reason for the underperformance could be a lack of "behavior tokens" in LLMs' training corpora. Behavior tokens define receiver behavior over a communication, such as shares, likes, clicks, purchases, retweets, etc. While preprocessing data for LLM training, behavior tokens are often removed from the corpora as noise. Therefore, in this paper, we make some initial progress towards reintroducing behavior tokens in LLM training. The trained models, other than showing similar performance to LLMs on content understanding tasks, show generalization capabilities on behavior simulation, content simulation, behavior understanding, and behavior domain adaptation. Using a wide range of tasks on two corpora, we show results on all these capabilities. We call these models Large Content and Behavior Models (LCBMs). Further, to spur more research on LCBMs, we release our new Content Behavior Corpus (CBC), a repository containing communicator, message, and corresponding receiver behavior.

Agent-based modeling (ABM) seeks to understand the behavior of complex systems by simulating a collection of agents that act and interact within an environment. Their practical utility requires capturing realistic environment dynamics and adaptive agent behavior while efficiently simulating million-size populations. Recent advancements in large language models (LLMs) present an opportunity to enhance ABMs by using LLMs as agents with further potential to capture adaptive behavior. However, the computational infeasibility of using LLMs for large populations has hindered their widespread adoption. In this paper, we introduce AgentTorch -- a framework that scales ABMs to millions of agents while capturing high-resolution agent behavior using LLMs. We benchmark the utility of LLMs as ABM agents, exploring the trade-off between simulation scale and individual agency. Using the COVID-19 pandemic as a case study, we demonstrate how AgentTorch can simulate 8.4 million agents representing New York City, capturing the impact of isolation and employment behavior on health and economic outcomes. We compare the performance of different agent architectures based on heuristic and LLM agents in predicting disease waves and unemployment rates. Furthermore, we showcase AgentTorch's capabilities for retrospective, counterfactual, and prospective analyses, highlighting how adaptive agent behavior can help overcome the limitations of historical data in policy design. AgentTorch is an open-source project actively being used for policy-making and scientific discovery around the world. The framework is available here: github.com/AgentTorch/AgentTorch.

Training large AI models on numerous GPUs consumes a massive amount of energy. We observe that not all energy consumed during training directly contributes to end-to-end training throughput, and a significant portion can be removed without slowing down training, which we call energy bloat. In this work, we identify two independent sources of energy bloat in large model training, intrinsic and extrinsic, and propose Perseus, a unified optimization framework that mitigates both. Perseus obtains the "iteration time-energy" Pareto frontier of any large model training job using an efficient iterative graph cut-based algorithm and schedules energy consumption of its forward and backward computations across time to remove intrinsic and extrinsic energy bloat. Evaluation on large models like GPT-3 and Bloom shows that Perseus reduces energy consumption of large model training by up to 30%, enabling savings otherwise unobtainable before.

Context. LLM-based autonomous agents in software engineering rely on large, proprietary models, limiting local deployment. This has spurred interest in Small Language Models (SLMs), but their practical effectiveness and efficiency within complex agentic frameworks for automated issue resolution remain poorly understood. Goal. We investigate the performance, energy efficiency, and resource consumption of four leading agentic issue resolution frameworks when deliberately constrained to using SLMs. We aim to assess the viability of these systems for this task in resource-limited settings and characterize the resulting trade-offs. Method. We conduct a controlled evaluation of four leading agentic frameworks (SWE-Agent, OpenHands, Mini SWE Agent, AutoCodeRover) using two SLMs (Gemma-3 4B, Qwen-3 1.7B) on the SWE-bench Verified Mini benchmark. On fixed hardware, we measure energy, duration, token usage, and memory over 150 runs per configuration. Results. We find that framework architecture is the primary driver of energy consumption. The most energy-intensive framework, AutoCodeRover (Gemma), consumed 9.4x more energy on average than the least energy-intensive, OpenHands (Gemma). However, this energy is largely wasted. Task resolution rates were near-zero, demonstrating that current frameworks, when paired with SLMs, consume significant energy on unproductive reasoning loops. The SLM's limited reasoning was the bottleneck for success, but the framework's design was the bottleneck for efficiency. Conclusions. Current agentic frameworks, designed for powerful LLMs, fail to operate efficiently with SLMs. We find that framework architecture is the primary driver of energy consumption, but this energy is largely wasted due to the SLMs' limited reasoning. Viable low-energy solutions require shifting from passive orchestration to architectures that actively manage SLM weaknesses.

Machine learning inference occurs at a massive scale, yet its environmental impact remains poorly quantified, especially on low-resource hardware. We present ML-EcoLyzer, a cross-framework tool for measuring the carbon, energy, thermal, and water costs of inference across CPUs, consumer GPUs, and datacenter accelerators. The tool supports both classical and modern models, applying adaptive monitoring and hardware-aware evaluation. We introduce the Environmental Sustainability Score (ESS), which quantifies the number of effective parameters served per gram of CO_2 emitted. Our evaluation covers over 1,900 inference configurations, spanning diverse model architectures, task modalities (text, vision, audio, tabular), hardware types, and precision levels. These rigorous and reliable measurements demonstrate that quantization enhances ESS, huge accelerators can be inefficient for lightweight applications, and even small models may incur significant costs when implemented suboptimally. ML-EcoLyzer sets a standard for sustainability-conscious model selection and offers an extensive empirical evaluation of environmental costs during inference.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

We derive a Fast Multipole Method (FMM) where a low-rank approximation of the kernel is obtained using the Empirical Interpolation Method (EIM). Contrary to classical interpolation-based FMM, where the interpolation points and basis are fixed beforehand, the EIM is a nonlinear approximation method which constructs interpolation points and basis which are adapted to the kernel under consideration. The basis functions are obtained using evaluations of the kernel itself. We restrict ourselves to translation-invariant kernels, for which a modified version of the EIM approximation can be used in a multilevel FMM context; we call the obtained algorithm Empirical Interpolation Fast Multipole Method (EIFMM). An important feature of the EIFMM is a built-in error estimation of the interpolation error made by the low-rank approximation of the far-field behavior of the kernel: the algorithm selects the optimal number of interpolation points required to ensure a given accuracy for the result, leading to important gains for inhomogeneous kernels.

Large Language Models (LLMs) are increasingly being used to simulate human-like decision making in agent-based financial market models (ABMs). As models become more powerful and accessible, researchers can now incorporate individual LLM decisions into ABM environments. However, integration may introduce inherent biases that need careful evaluation. In this paper we test three state-of-the-art GPT models for bias using two model sampling approaches: one-shot and few-shot API queries. We observe significant variations in distributions of outputs between specific models, and model sub versions, with GPT-4o-Mini-2024-07-18 showing notably better performance (32-43% yes responses) compared to GPT-4-0125-preview's extreme bias (98-99% yes responses). We show that sampling methods and model sub-versions significantly impact results: repeated independent API calls produce different distributions compared to batch sampling within a single call. While no current GPT model can simultaneously achieve a uniform distribution and Markovian properties in one-shot testing, few-shot sampling can approach uniform distributions under certain conditions. We explore the Temperature parameter, providing a definition and comparative results. We further compare our results to true random binary series and test specifically for the common human bias of Negative Recency - finding LLMs have a mixed ability to 'beat' humans in this one regard. These findings emphasise the critical importance of careful LLM integration into ABMs for financial markets and more broadly.

We propose a novel interpretation technique to explain the behavior of structured output models, which learn mappings between an input vector to a set of output variables simultaneously. Because of the complex relationship between the computational path of output variables in structured models, a feature can affect the value of output through other ones. We focus on one of the outputs as the target and try to find the most important features utilized by the structured model to decide on the target in each locality of the input space. In this paper, we assume an arbitrary structured output model is available as a black box and argue how considering the correlations between output variables can improve the explanation performance. The goal is to train a function as an interpreter for the target output variable over the input space. We introduce an energy-based training process for the interpreter function, which effectively considers the structural information incorporated into the model to be explained. The effectiveness of the proposed method is confirmed using a variety of simulated and real data sets.

Industrial Non-Intrusive Load Monitoring (NILM) is limited by the scarcity of high-quality datasets and the complex variability of industrial energy consumption patterns. To address data scarcity and privacy issues, we introduce the Synthetic Industrial Dataset for Energy Disaggregation (SIDED), an open-source dataset generated using Digital Twin simulations. SIDED includes three types of industrial facilities across three different geographic locations, capturing diverse appliance behaviors, weather conditions, and load profiles. We also propose the Appliance-Modulated Data Augmentation (AMDA) method, a computationally efficient technique that enhances NILM model generalization by intelligently scaling appliance power contributions based on their relative impact. We show in experiments that NILM models trained with AMDA-augmented data significantly improve the disaggregation of energy consumption of complex industrial appliances like combined heat and power systems. Specifically, in our out-of-sample scenarios, models trained with AMDA achieved a Normalized Disaggregation Error of 0.093, outperforming models trained without data augmentation (0.451) and those trained with random data augmentation (0.290). Data distribution analyses confirm that AMDA effectively aligns training and test data distributions, enhancing model generalization.

This paper introduces ClimateGPT, a model family of domain-specific large language models that synthesize interdisciplinary research on climate change. We trained two 7B models from scratch on a science-oriented dataset of 300B tokens. For the first model, the 4.2B domain-specific tokens were included during pre-training and the second was adapted to the climate domain after pre-training. Additionally, ClimateGPT-7B, 13B and 70B are continuously pre-trained from Llama~2 on a domain-specific dataset of 4.2B tokens. Each model is instruction fine-tuned on a high-quality and human-generated domain-specific dataset that has been created in close cooperation with climate scientists. To reduce the number of hallucinations, we optimize the model for retrieval augmentation and propose a hierarchical retrieval strategy. To increase the accessibility of our model to non-English speakers, we propose to make use of cascaded machine translation and show that this approach can perform comparably to natively multilingual models while being easier to scale to a large number of languages. Further, to address the intrinsic interdisciplinary aspect of climate change we consider different research perspectives. Therefore, the model can produce in-depth answers focusing on different perspectives in addition to an overall answer. We propose a suite of automatic climate-specific benchmarks to evaluate LLMs. On these benchmarks, ClimateGPT-7B performs on par with the ten times larger Llama-2-70B Chat model while not degrading results on general domain benchmarks. Our human evaluation confirms the trends we saw in our benchmarks. All models were trained and evaluated using renewable energy and are released publicly.

Neural architectures that learn potential energy surfaces from molecular data have undergone fast improvement in recent years. A key driver of this success is the Message Passing Neural Network (MPNN) paradigm. Its favorable scaling with system size partly relies upon a spatial distance limit on messages. While this focus on locality is a useful inductive bias, it also impedes the learning of long-range interactions such as electrostatics and van der Waals forces. To address this drawback, we propose Ewald message passing: a nonlocal Fourier space scheme which limits interactions via a cutoff on frequency instead of distance, and is theoretically well-founded in the Ewald summation method. It can serve as an augmentation on top of existing MPNN architectures as it is computationally inexpensive and agnostic to architectural details. We test the approach with four baseline models and two datasets containing diverse periodic (OC20) and aperiodic structures (OE62). We observe robust improvements in energy mean absolute errors across all models and datasets, averaging 10% on OC20 and 16% on OE62. Our analysis shows an outsize impact of these improvements on structures with high long-range contributions to the ground truth energy.

We describe a family of architectures to support transductive inference by allowing memory to grow to a finite but a-priori unknown bound while making efficient use of finite resources for inference. Current architectures use such resources to represent data either eidetically over a finite span ("context" in Transformers), or fading over an infinite span (in State Space Models, or SSMs). Recent hybrid architectures have combined eidetic and fading memory, but with limitations that do not allow the designer or the learning process to seamlessly modulate the two, nor to extend the eidetic memory span. We leverage ideas from Stochastic Realization Theory to develop a class of models called B'MOJO to seamlessly combine eidetic and fading memory within an elementary composable module. The overall architecture can be used to implement models that can access short-term eidetic memory "in-context," permanent structural memory "in-weights," fading memory "in-state," and long-term eidetic memory "in-storage" by natively incorporating retrieval from an asynchronously updated memory. We show that Transformers, existing SSMs such as Mamba, and hybrid architectures such as Jamba are special cases of B'MOJO and describe a basic implementation, to be open sourced, that can be stacked and scaled efficiently in hardware. We test B'MOJO on transductive inference tasks, such as associative recall, where it outperforms existing SSMs and Hybrid models; as a baseline, we test ordinary language modeling where B'MOJO achieves perplexity comparable to similarly-sized Transformers and SSMs up to 1.4B parameters, while being up to 10% faster to train. Finally, we show that B'MOJO's ability to modulate eidetic and fading memory results in better inference on longer sequences tested up to 32K tokens, four-fold the length of the longest sequences seen during training.

Entity matching (EM) is a critical step in entity resolution (ER). Recently, entity matching based on large language models (LLMs) has shown great promise. However, current LLM-based entity matching approaches typically follow a binary matching paradigm that ignores the global consistency between record relationships. In this paper, we investigate various methodologies for LLM-based entity matching that incorporate record interactions from different perspectives. Specifically, we comprehensively compare three representative strategies: matching, comparing, and selecting, and analyze their respective advantages and challenges in diverse scenarios. Based on our findings, we further design a compound entity matching framework (ComEM) that leverages the composition of multiple strategies and LLMs. ComEM benefits from the advantages of different sides and achieves improvements in both effectiveness and efficiency. Experimental results on 8 ER datasets and 9 LLMs verify the superiority of incorporating record interactions through the selecting strategy, as well as the further cost-effectiveness brought by ComEM.

Hydrogen-electrical microgrids are increasingly assuming an important role on the pathway toward decarbonization of energy and transportation systems. This paper studies networked hydrogen-electrical microgrids planning (NHEMP), considering a critical but often-overlooked issue, i.e., the demand-inducing effect (DIE) associated with infrastructure development decisions. Specifically, higher refueling capacities will attract more refueling demand of hydrogen-powered vehicles (HVs). To capture such interactions between investment decisions and induced refueling demand, we introduce a decision-dependent uncertainty (DDU) set and build a trilevel stochastic-robust formulation. The upper-level determines optimal investment strategies for hydrogen-electrical microgrids, the lower-level optimizes the risk-aware operation schedules across a series of stochastic scenarios, and, for each scenario, the middle-level identifies the "worst" situation of refueling demand within an individual DDU set to ensure economic feasibility. Then, an adaptive and exact decomposition algorithm, based on Parametric Column-and-Constraint Generation (PC&CG), is customized and developed to address the computational challenge and to quantitatively analyze the impact of DIE. Case studies on an IEEE exemplary system validate the effectiveness of the proposed NHEMP model and the PC&CG algorithm. It is worth highlighting that DIE can make an important contribution to the economic benefits of NHEMP, yet its significance will gradually decrease when the main bottleneck transits to other system restrictions.

The rapid growth of artificial intelligence (AI), particularly Large Language Models (LLMs), has raised concerns regarding its global environmental impact that extends beyond greenhouse gas emissions to include consideration of hardware fabrication and end-of-life processes. The opacity from major providers hinders companies' abilities to evaluate their AI-related environmental impacts and achieve net-zero targets. In this paper, we propose a methodology to estimate the environmental impact of a company's AI portfolio, providing actionable insights without necessitating extensive AI and Life-Cycle Assessment (LCA) expertise. Results confirm that large generative AI models consume up to 4600x more energy than traditional models. Our modelling approach, which accounts for increased AI usage, hardware computing efficiency, and changes in electricity mix in line with IPCC scenarios, forecasts AI electricity use up to 2030. Under a high adoption scenario, driven by widespread Generative AI and agents adoption associated to increasingly complex models and frameworks, AI electricity use is projected to rise by a factor of 24.4. Mitigating the environmental impact of Generative AI by 2030 requires coordinated efforts across the AI value chain. Isolated measures in hardware efficiency, model efficiency, or grid improvements alone are insufficient. We advocate for standardized environmental assessment frameworks, greater transparency from the all actors of the value chain and the introduction of a "Return on Environment" metric to align AI development with net-zero goals.

Building huge and highly capable language models has been a trend in the past years. Despite their great performance, they incur high computational cost. A common solution is to apply model compression or choose light-weight architectures, which often need a separate fixed-size model for each desirable computational budget, and may lose performance in case of heavy compression. This paper proposes an effective dynamic inference approach, called E-LANG, which distributes the inference between large accurate Super-models and light-weight Swift models. To this end, a decision making module routes the inputs to Super or Swift models based on the energy characteristics of the representations in the latent space. This method is easily adoptable and architecture agnostic. As such, it can be applied to black-box pre-trained models without a need for architectural manipulations, reassembling of modules, or re-training. Unlike existing methods that are only applicable to encoder-only backbones and classification tasks, our method also works for encoder-decoder structures and sequence-to-sequence tasks such as translation. The E-LANG performance is verified through a set of experiments with T5 and BERT backbones on GLUE, SuperGLUE, and WMT. In particular, we outperform T5-11B with an average computations speed-up of 3.3times on GLUE and 2.9times on SuperGLUE. We also achieve BERT-based SOTA on GLUE with 3.2times less computations. Code and demo are available in the supplementary materials.

In hematology, computational models offer significant potential to improve diagnostic accuracy, streamline workflows, and reduce the tedious work of analyzing single cells in peripheral blood or bone marrow smears. However, clinical adoption of computational models has been hampered by the lack of generalization due to large batch effects, small dataset sizes, and poor performance in transfer learning from natural images. To address these challenges, we introduce DinoBloom, the first foundation model for single cell images in hematology, utilizing a tailored DINOv2 pipeline. Our model is built upon an extensive collection of 13 diverse, publicly available datasets of peripheral blood and bone marrow smears, the most substantial open-source cohort in hematology so far, comprising over 380,000 white blood cell images. To assess its generalization capability, we evaluate it on an external dataset with a challenging domain shift. We show that our model outperforms existing medical and non-medical vision models in (i) linear probing and k-nearest neighbor evaluations for cell-type classification on blood and bone marrow smears and (ii) weakly supervised multiple instance learning for acute myeloid leukemia subtyping by a large margin. A family of four DinoBloom models (small, base, large, and giant) can be adapted for a wide range of downstream applications, be a strong baseline for classification problems, and facilitate the assessment of batch effects in new datasets. All models are available at github.com/marrlab/DinoBloom.

Early exits (EEs) offer a promising approach to reducing computational costs and latency by dynamically terminating inference once a satisfactory prediction confidence on a data sample is achieved. Although many works integrate EEs into encoder-only Transformers, their application to decoder-only architectures and, more importantly, Mamba models, a novel family of state-space architectures in the LLM realm, remains insufficiently explored. This work introduces DYNAMAX, the first framework to exploit the unique properties of Mamba architectures for early exit mechanisms. We not only integrate EEs into Mamba but also repurpose Mamba as an efficient EE classifier for both Mamba-based and transformer-based LLMs, showcasing its versatility. Our experiments employ the Mistral 7B transformer compared to the Codestral 7B Mamba model, using data sets such as TruthfulQA, CoQA, and TriviaQA to evaluate computational savings, accuracy, and consistency. The results highlight the adaptability of Mamba as a powerful EE classifier and its efficiency in balancing computational cost and performance quality across NLP tasks. By leveraging Mamba's inherent design for dynamic processing, we open pathways for scalable and efficient inference in embedded applications and resource-constrained environments. This study underscores the transformative potential of Mamba in redefining dynamic computing paradigms for LLMs.

Generative models have become widely used in biomedical entity linking (BioEL) due to their excellent performance and efficient memory usage. However, these models are usually trained only with positive samples--entities that match the input mention's identifier--and do not explicitly learn from hard negative samples, which are entities that look similar but have different meanings. To address this limitation, we introduce ANGEL (Learning from Negative Samples in Generative Biomedical Entity Linking), the first framework that trains generative BioEL models using negative samples. Specifically, a generative model is initially trained to generate positive samples from the knowledge base for given input entities. Subsequently, both correct and incorrect outputs are gathered from the model's top-k predictions. The model is then updated to prioritize the correct predictions through direct preference optimization. Our models fine-tuned with ANGEL outperform the previous best baseline models by up to an average top-1 accuracy of 1.4% on five benchmarks. When incorporating our framework into pre-training, the performance improvement further increases to 1.7%, demonstrating its effectiveness in both the pre-training and fine-tuning stages. Our code is available at https://github.com/dmis-lab/ANGEL.

Large Language Models (LLMs) have achieved remarkable success in complex reasoning tasks, but their inference remains computationally inefficient. We observe a common failure mode in many prevalent LLMs, overthinking, where models generate verbose and tangential reasoning traces even for simple queries. Recent works have tried to mitigate this by enforcing fixed token budgets, however, this can lead to underthinking, especially on harder problems. Through empirical analysis, we identify that this inefficiency often stems from unclear problem-solving strategies. To formalize this, we develop a theoretical model, BBAM (Bayesian Budget Allocation Model), which models reasoning as a sequence of sub-questions with varying uncertainty, and introduce the E^3 metric to capture the trade-off between correctness and computation efficiency. Building on theoretical results from BBAM, we propose Plan-and-Budget, a model-agnostic, test-time framework that decomposes complex queries into sub-questions and allocates token budgets based on estimated complexity using adaptive scheduling. Plan-and-Budget improves reasoning efficiency across a range of tasks and models, achieving up to +70% accuracy gains, -39% token reduction, and +187.5% improvement in E^3. Notably, it elevates a smaller model (DS-Qwen-32B) to match the efficiency of a larger model (DS-LLaMA-70B)-demonstrating Plan-and-Budget's ability to close performance gaps without retraining. Our code is available at anonymous.4open.science/r/P-and-B-6513/.

Deep Boltzmann machines (DBMs), one of the first ``deep'' learning methods ever studied, are multi-layered probabilistic models governed by a pairwise energy function that describes the likelihood of all variables/nodes in the network. In practice, DBMs are often constrained, i.e., via the restricted Boltzmann machine (RBM) architecture (which does not permit intra-layer connections), in order to allow for more efficient inference. In this work, we revisit the generic DBM approach, and ask the question: are there other possible restrictions to their design that would enable efficient (approximate) inference? In particular, we develop a new class of restricted model, the monotone DBM, which allows for arbitrary self-connection in each layer, but restricts the weights in a manner that guarantees the existence and global uniqueness of a mean-field fixed point. To do this, we leverage tools from the recently-proposed monotone Deep Equilibrium model and show that a particular choice of activation results in a fixed-point iteration that gives a variational mean-field solution. While this approach is still largely conceptual, it is the first architecture that allows for efficient approximate inference in fully-general weight structures for DBMs. We apply this approach to simple deep convolutional Boltzmann architectures and demonstrate that it allows for tasks such as the joint completion and classification of images, within a single deep probabilistic setting, while avoiding the pitfalls of mean-field inference in traditional RBMs.

Progress in machine learning (ML) comes with a cost to the environment, given that training ML models requires significant computational resources, energy and materials. In the present article, we aim to quantify the carbon footprint of BLOOM, a 176-billion parameter language model, across its life cycle. We estimate that BLOOM's final training emitted approximately 24.7 tonnes of~\carboneq~if we consider only the dynamic power consumption, and 50.5 tonnes if we account for all processes ranging from equipment manufacturing to energy-based operational consumption. We also study the energy requirements and carbon emissions of its deployment for inference via an API endpoint receiving user queries in real-time. We conclude with a discussion regarding the difficulty of precisely estimating the carbon footprint of ML models and future research directions that can contribute towards improving carbon emissions reporting.

Concept Bottleneck Models (CBMs) map the inputs onto a set of interpretable concepts (``the bottleneck'') and use the concepts to make predictions. A concept bottleneck enhances interpretability since it can be investigated to understand what concepts the model "sees" in an input and which of these concepts are deemed important. However, CBMs are restrictive in practice as they require dense concept annotations in the training data to learn the bottleneck. Moreover, CBMs often do not match the accuracy of an unrestricted neural network, reducing the incentive to deploy them in practice. In this work, we address these limitations of CBMs by introducing Post-hoc Concept Bottleneck models (PCBMs). We show that we can turn any neural network into a PCBM without sacrificing model performance while still retaining the interpretability benefits. When concept annotations are not available on the training data, we show that PCBM can transfer concepts from other datasets or from natural language descriptions of concepts via multimodal models. A key benefit of PCBM is that it enables users to quickly debug and update the model to reduce spurious correlations and improve generalization to new distributions. PCBM allows for global model edits, which can be more efficient than previous works on local interventions that fix a specific prediction. Through a model-editing user study, we show that editing PCBMs via concept-level feedback can provide significant performance gains without using data from the target domain or model retraining.

Determining whether inputs are out-of-distribution (OOD) is an essential building block for safely deploying machine learning models in the open world. However, previous methods relying on the softmax confidence score suffer from overconfident posterior distributions for OOD data. We propose a unified framework for OOD detection that uses an energy score. We show that energy scores better distinguish in- and out-of-distribution samples than the traditional approach using the softmax scores. Unlike softmax confidence scores, energy scores are theoretically aligned with the probability density of the inputs and are less susceptible to the overconfidence issue. Within this framework, energy can be flexibly used as a scoring function for any pre-trained neural classifier as well as a trainable cost function to shape the energy surface explicitly for OOD detection. On a CIFAR-10 pre-trained WideResNet, using the energy score reduces the average FPR (at TPR 95%) by 18.03% compared to the softmax confidence score. With energy-based training, our method outperforms the state-of-the-art on common benchmarks.

Solving the inverse problem is the key step in evaluating the capacity of a physical model to describe real phenomena. In medical image computing, it aligns with the classical theme of image-based model personalization. Traditionally, a solution to the problem is obtained by performing either sampling or variational inference based methods. Both approaches aim to identify a set of free physical model parameters that results in a simulation best matching an empirical observation. When applied to brain tumor modeling, one of the instances of image-based model personalization in medical image computing, the overarching drawback of the methods is the time complexity for finding such a set. In a clinical setting with limited time between imaging and diagnosis or even intervention, this time complexity may prove critical. As the history of quantitative science is the history of compression, we align in this paper with the historical tendency and propose a method compressing complex traditional strategies for solving an inverse problem into a simple database query task. We evaluated different ways of performing the database query task assessing the trade-off between accuracy and execution time. On the exemplary task of brain tumor growth modeling, we prove that the proposed method achieves one order speed-up compared to existing approaches for solving the inverse problem. The resulting compute time offers critical means for relying on more complex and, hence, realistic models, for integrating image preprocessing and inverse modeling even deeper, or for implementing the current model into a clinical workflow.

Large Language Models (LLMs) have made significant progress in advancing artificial general intelligence (AGI), leading to the development of increasingly large models such as GPT-4 and LLaMA-405B. However, scaling up model sizes results in exponentially higher computational costs and energy consumption, making these models impractical for academic researchers and businesses with limited resources. At the same time, Small Models (SMs) are frequently used in practical settings, although their significance is currently underestimated. This raises important questions about the role of small models in the era of LLMs, a topic that has received limited attention in prior research. In this work, we systematically examine the relationship between LLMs and SMs from two key perspectives: Collaboration and Competition. We hope this survey provides valuable insights for practitioners, fostering a deeper understanding of the contribution of small models and promoting more efficient use of computational resources. The code is available at https://github.com/tigerchen52/role_of_small_models

The burgeoning field of Large Language Models (LLMs), exemplified by sophisticated models like OpenAI's ChatGPT, represents a significant advancement in artificial intelligence. These models, however, bring forth substantial challenges in the high consumption of computational, memory, energy, and financial resources, especially in environments with limited resource capabilities. This survey aims to systematically address these challenges by reviewing a broad spectrum of techniques designed to enhance the resource efficiency of LLMs. We categorize methods based on their optimization focus: computational, memory, energy, financial, and network resources and their applicability across various stages of an LLM's lifecycle, including architecture design, pretraining, finetuning, and system design. Additionally, the survey introduces a nuanced categorization of resource efficiency techniques by their specific resource types, which uncovers the intricate relationships and mappings between various resources and corresponding optimization techniques. A standardized set of evaluation metrics and datasets is also presented to facilitate consistent and fair comparisons across different models and techniques. By offering a comprehensive overview of the current sota and identifying open research avenues, this survey serves as a foundational reference for researchers and practitioners, aiding them in developing more sustainable and efficient LLMs in a rapidly evolving landscape.

Clustering is a widely deployed unsupervised learning tool. Model-based clustering is a flexible framework to tackle data heterogeneity when the clusters have different shapes. Likelihood-based inference for mixture distributions often involves non-convex and high-dimensional objective functions, imposing difficult computational and statistical challenges. The classic expectation-maximization (EM) algorithm is a computationally thrifty iterative method that maximizes a surrogate function minorizing the log-likelihood of observed data in each iteration, which however suffers from bad local maxima even in the special case of the standard Gaussian mixture model with common isotropic covariance matrices. On the other hand, recent studies reveal that the unique global solution of a semidefinite programming (SDP) relaxed K-means achieves the information-theoretically sharp threshold for perfectly recovering the cluster labels under the standard Gaussian mixture model. In this paper, we extend the SDP approach to a general setting by integrating cluster labels as model parameters and propose an iterative likelihood adjusted SDP (iLA-SDP) method that directly maximizes the exact observed likelihood in the presence of data heterogeneity. By lifting the cluster assignment to group-specific membership matrices, iLA-SDP avoids centroids estimation -- a key feature that allows exact recovery under well-separateness of centroids without being trapped by their adversarial configurations. Thus iLA-SDP is less sensitive than EM to initialization and more stable on high-dimensional data. Our numeric experiments demonstrate that iLA-SDP can achieve lower mis-clustering errors over several widely used clustering methods including K-means, SDP and EM algorithms.

Models such as GPT-4 and Med-PaLM 2 have demonstrated impressive performance on a wide variety of biomedical NLP tasks. However, these models have hundreds of billions of parameters, are computationally expensive to run, require users to send their input data over the internet, and are trained on unknown data sources. Can smaller, more targeted models compete? To address this question, we build and release BioMedLM, a 2.7 billion parameter GPT-style autoregressive model trained exclusively on PubMed abstracts and full articles. When fine-tuned, BioMedLM can produce strong multiple-choice biomedical question-answering results competitive with much larger models, such as achieving a score of 57.3% on MedMCQA (dev) and 69.0% on the MMLU Medical Genetics exam. BioMedLM can also be fine-tuned to produce useful answers to patient questions on medical topics. This demonstrates that smaller models can potentially serve as transparent, privacy-preserving, economical and environmentally friendly foundations for particular NLP applications, such as in biomedicine. The model is available on the Hugging Face Hub: https://huggingface.co/stanford-crfm/BioMedLM.

Global climate models typically operate at a grid resolution of hundreds of kilometers and fail to resolve atmospheric mesoscale processes, e.g., clouds, precipitation, and gravity waves (GWs). Model representation of these processes and their sources is essential to the global circulation and planetary energy budget, but subgrid scale contributions from these processes are often only approximately represented in models using parameterizations. These parameterizations are subject to approximations and idealizations, which limit their capability and accuracy. The most drastic of these approximations is the "single-column approximation" which completely neglects the horizontal evolution of these processes, resulting in key biases in current climate models. With a focus on atmospheric GWs, we present the first-ever global simulation of atmospheric GW fluxes using machine learning (ML) models trained on the WINDSET dataset to emulate global GW emulation in the atmosphere, as an alternative to traditional single-column parameterizations. Using an Attention U-Net-based architecture trained on globally resolved GW momentum fluxes, we illustrate the importance and effectiveness of global nonlocality, when simulating GWs using data-driven schemes.

The Entropic Optimal Transport (EOT) problem and its dynamic counterpart, the Schrödinger bridge (SB) problem, play an important role in modern machine learning, linking generative modeling with optimal transport theory. While recent advances in discrete diffusion and flow models have sparked growing interest in applying SB methods to discrete domains, there is still no reliable way to evaluate how well these methods actually solve the underlying problem. We address this challenge by introducing a benchmark for SB on discrete spaces. Our construction yields pairs of probability distributions with analytically known SB solutions, enabling rigorous evaluation. As a byproduct of building this benchmark, we obtain two new SB algorithms, DLightSB and DLightSB-M, and additionally extend prior related work to construct the α-CSBM algorithm. We demonstrate the utility of our benchmark by evaluating both existing and new solvers in high-dimensional discrete settings. This work provides the first step toward proper evaluation of SB methods on discrete spaces, paving the way for more reproducible future studies.

Transformers have significantly advanced the modeling of Electronic Health Records (EHR), yet their deployment in real-world healthcare is limited by several key challenges. Firstly, the quadratic computational cost and insufficient context length of these models pose significant obstacles for hospitals in processing the extensive medical histories typical in EHR data. Additionally, existing models employ separate finetuning for each clinical task, complicating maintenance in healthcare environments. Moreover, these models focus exclusively on either clinical prediction or EHR forecasting, lacking the flexibility to perform well across both. To overcome these limitations, we introduce EHRMamba, a robust foundation model built on the Mamba architecture. EHRMamba can process sequences up to four times longer than previous models due to its linear computational cost. We also introduce a novel approach to Multitask Prompted Finetuning (MTF) for EHR data, which enables EHRMamba to simultaneously learn multiple clinical tasks in a single finetuning phase, significantly enhancing deployment and cross-task generalization. Furthermore, our model leverages the HL7 FHIR data standard to simplify integration into existing hospital systems. Alongside EHRMamba, we open-source Odyssey, a toolkit designed to support the development and deployment of EHR foundation models, with an emphasis on data standardization and interpretability. Our evaluations on the MIMIC-IV dataset demonstrate that EHRMamba advances state-of-the-art performance across 6 major clinical tasks and excels in EHR forecasting, marking a significant leap forward in the field.

This paper explores the advancements and applications of large-scale models in the medical field, with a particular focus on Medical Large Models (MedLMs). These models, encompassing Large Language Models (LLMs), Vision Models, 3D Large Models, and Multimodal Models, are revolutionizing healthcare by enhancing disease prediction, diagnostic assistance, personalized treatment planning, and drug discovery. The integration of graph neural networks in medical knowledge graphs and drug discovery highlights the potential of Large Graph Models (LGMs) in understanding complex biomedical relationships. The study also emphasizes the transformative role of Vision-Language Models (VLMs) and 3D Large Models in medical image analysis, anatomical modeling, and prosthetic design. Despite the challenges, these technologies are setting new benchmarks in medical innovation, improving diagnostic accuracy, and paving the way for personalized healthcare solutions. This paper aims to provide a comprehensive overview of the current state and future directions of large models in medicine, underscoring their significance in advancing global health.

The increasing complexity of advanced machine learning models requires innovative approaches to manage computational resources effectively. One such method is the Early Exit strategy, which allows for adaptive computation by providing a mechanism to shorten the processing path for simpler data instances. In this paper, we propose EERO, a new methodology to translate the problem of early exiting to a problem of using multiple classifiers with reject option in order to better select the exiting head for each instance. We calibrate the probabilities of exiting at the different heads using aggregation with exponential weights to guarantee a fixed budget .We consider factors such as Bayesian risk, budget constraints, and head-specific budget consumption. Experimental results, conducted using a ResNet-18 model and a ConvNext architecture on Cifar and ImageNet datasets, demonstrate that our method not only effectively manages budget allocation but also enhances accuracy in overthinking scenarios.

Fine-tuning is the most effective way of adapting pre-trained large language models (LLMs) to downstream applications. With the fast growth of LLM-enabled AI applications and democratization of open-souced LLMs, fine-tuning has become possible for non-expert individuals, but intensively performed LLM fine-tuning worldwide could result in significantly high energy consumption and carbon footprint, which may bring large environmental impact. Mitigating such environmental impact towards Green AI directly correlates to reducing the FLOPs of fine-tuning, but existing techniques on efficient LLM fine-tuning can only achieve limited reduction of such FLOPs, due to their ignorance of the backpropagation cost in fine-tuning. To address this limitation, in this paper we present GreenTrainer, a new LLM fine-tuning technique that adaptively evaluates different tensors' backpropagation costs and contributions to the fine-tuned model accuracy, to minimize the fine-tuning cost by selecting the most appropriate set of tensors in training. Such selection in GreenTrainer is made based on a given objective of FLOPs reduction, which can flexibly adapt to the carbon footprint in energy supply and the need in Green AI. Experiment results over multiple open-sourced LLM models and abstractive summarization datasets show that, compared to fine-tuning the whole LLM model, GreenTrainer can save up to 64% FLOPs in fine-tuning without any noticeable model accuracy loss. Compared to the existing fine-tuning techniques such as LoRa, GreenTrainer can achieve up to 4% improvement on model accuracy with on-par FLOPs reduction.

Structural biology relies on accurate three-dimensional biomolecular structures to advance our understanding of biological functions, disease mechanisms, and therapeutics. While recent advances in deep learning have enabled the development of all-atom foundation models for molecular modeling and generation, existing approaches face challenges in generalization due to the multi-modal nature of atomic data and the lack of comprehensive analysis of training and sampling strategies. To address these limitations, we propose PharMolixFM, a unified framework for constructing all-atom foundation models based on multi-modal generative techniques. Our framework includes three variants using state-of-the-art multi-modal generative models. By formulating molecular tasks as a generalized denoising process with task-specific priors, PharMolixFM achieves robust performance across various structural biology applications. Experimental results demonstrate that PharMolixFM-Diff achieves competitive prediction accuracy in protein-small-molecule docking (83.9% vs. 90.2% RMSD < 2Å, given pocket) with significantly improved inference speed. Moreover, we explore the empirical inference scaling law by introducing more sampling repeats or steps. Our code and model are available at https://github.com/PharMolix/OpenBioMed.

Existing computer-use agents primarily focus on general-purpose desktop automation tasks, with limited exploration of their application in highly specialized domains. In particular, the 3D building modeling process in the Architecture, Engineering, and Construction (AEC) sector involves open-ended design tasks and complex interaction patterns within Building Information Modeling (BIM) authoring software, which has yet to be thoroughly addressed by current studies. In this paper, we propose BIMgent, an agentic framework powered by multimodal large language models (LLMs), designed to enable autonomous building model authoring via graphical user interface (GUI) operations. BIMgent automates the architectural building modeling process, including multimodal input for conceptual design, planning of software-specific workflows, and efficient execution of the authoring GUI actions. We evaluate BIMgent on real-world building modeling tasks, including both text-based conceptual design generation and reconstruction from existing building design. The design quality achieved by BIMgent was found to be reasonable. Its operations achieved a 32% success rate, whereas all baseline models failed to complete the tasks (0% success rate). Results demonstrate that BIMgent effectively reduces manual workload while preserving design intent, highlighting its potential for practical deployment in real-world architectural modeling scenarios. Project page: https://tumcms.github.io/BIMgent.github.io/

With the growing popularity of various mobile devices, user targeting has received a growing amount of attention, which aims at effectively and efficiently locating target users that are interested in specific services. Most pioneering works for user targeting tasks commonly perform similarity-based expansion with a few active users as seeds, suffering from the following major issues: the unavailability of seed users for newcoming services and the unfriendliness of black-box procedures towards marketers. In this paper, we design an Entity Graph Learning (EGL) system to provide explainable user targeting ability meanwhile applicable to addressing the cold-start issue. EGL System follows the hybrid online-offline architecture to satisfy the requirements of scalability and timeliness. Specifically, in the offline stage, the system focuses on the heavyweight entity graph construction and user entity preference learning, in which we propose a Three-stage Relation Mining Procedure (TRMP), breaking loose from the expensive seed users. At the online stage, the system offers the ability of user targeting in real-time based on the entity graph from the offline stage. Since the user targeting process is based on graph reasoning, the whole process is transparent and operation-friendly to marketers. Finally, extensive offline experiments and online A/B testing demonstrate the superior performance of the proposed EGL System.

Linear time-invariant state space models (SSM) are a classical model from engineering and statistics, that have recently been shown to be very promising in machine learning through the Structured State Space sequence model (S4). A core component of S4 involves initializing the SSM state matrix to a particular matrix called a HiPPO matrix, which was empirically important for S4's ability to handle long sequences. However, the specific matrix that S4 uses was actually derived in previous work for a particular time-varying dynamical system, and the use of this matrix as a time-invariant SSM had no known mathematical interpretation. Consequently, the theoretical mechanism by which S4 models long-range dependencies actually remains unexplained. We derive a more general and intuitive formulation of the HiPPO framework, which provides a simple mathematical interpretation of S4 as a decomposition onto exponentially-warped Legendre polynomials, explaining its ability to capture long dependencies. Our generalization introduces a theoretically rich class of SSMs that also lets us derive more intuitive S4 variants for other bases such as the Fourier basis, and explains other aspects of training S4, such as how to initialize the important timescale parameter. These insights improve S4's performance to 86% on the Long Range Arena benchmark, with 96% on the most difficult Path-X task.

Deep generative models are a class of techniques that train deep neural networks to model the distribution of training samples. Research has fragmented into various interconnected approaches, each of which make trade-offs including run-time, diversity, and architectural restrictions. In particular, this compendium covers energy-based models, variational autoencoders, generative adversarial networks, autoregressive models, normalizing flows, in addition to numerous hybrid approaches. These techniques are compared and contrasted, explaining the premises behind each and how they are interrelated, while reviewing current state-of-the-art advances and implementations.

Large language models (LLMs) have demonstrated significant success in natural language processing (NLP) tasks and have shown promising results in other domains such as protein sequence generation. However, there remain salient differences between LLMs used for NLP, which effectively handle multiple tasks and are available in small sizes, and protein language models that are often specialized for specific tasks and only exist in larger sizes. In this work, we introduce two small protein language models, based on Llama-3-8B and Phi-3-mini, that are capable of both uncontrollable and controllable protein generation. For the uncontrollable generation task, our best model achieves an average pLDDT score of 69.75, demonstrating robust performance in generating viable protein structures. For the controllable generation task, in which the model generates proteins according to properties specified in the prompt, we achieve a remarkable average TM-Score of 0.84, indicating high structural similarity to target proteins. We chose 10 properties, including six classes of enzymes, to extend the capabilities of prior protein language models. Our approach utilizes the Low-Rank Adaptor (LoRA) technique, reducing trainable parameters to just 4% of the original model size, lowering computational requirements. By using a subset of the UniRef50 dataset and small models, we reduced the overall training time by 70% without compromising performance. Notably, Phi-3-mini reduced trainable parameters by 60%, decreasing training cost by 30% compared to Llama 3. Consequently, Phi-3 achieved a comparable TM-Score of 0.81, demonstrating that smaller models can match the performance of larger ones, like Llama 3. We also demonstrate the deployment of our models on the energy efficient ET-SoC-1 chip, significantly improving the TPS/W by a factor of 3.

Large Language Models (LLMs) are undergoing a period of rapid updates and changes, with state-of-the-art (SOTA) model frequently being replaced. When applying LLMs to a specific scientific field, it's challenging to acquire unique domain knowledge while keeping the model itself advanced. To address this challenge, a sophisticated large language model system named as Xiwu has been developed, allowing you switch between the most advanced foundation models and quickly teach the model domain knowledge. In this work, we will report on the best practices for applying LLMs in the field of high-energy physics (HEP), including: a seed fission technology is proposed and some data collection and cleaning tools are developed to quickly obtain domain AI-Ready dataset; a just-in-time learning system is implemented based on the vector store technology; an on-the-fly fine-tuning system has been developed to facilitate rapid training under a specified foundation model. The results show that Xiwu can smoothly switch between foundation models such as LLaMA, Vicuna, ChatGLM and Grok-1. The trained Xiwu model is significantly outperformed the benchmark model on the HEP knowledge question-and-answering and code generation. This strategy significantly enhances the potential for growth of our model's performance, with the hope of surpassing GPT-4 as it evolves with the development of open-source models. This work provides a customized LLM for the field of HEP, while also offering references for applying LLM to other fields, the corresponding codes are available on Github.

Full-complexity Earth system models (ESMs) are computationally very expensive, limiting their use in exploring the climate outcomes of multiple emission pathways. More efficient emulators that approximate ESMs can directly map emissions onto climate outcomes, and benchmarks are being used to evaluate their accuracy on standardized tasks and datasets. We investigate a popular benchmark in data-driven climate emulation, ClimateBench, on which deep learning-based emulators are currently achieving the best performance. We implement a linear regression-based emulator, akin to pattern scaling, and find that it outperforms the incumbent 100M-parameter deep learning foundation model, ClimaX, on 3 out of 4 regionally-resolved surface-level climate variables. While emulating surface temperature is expected to be predominantly linear, this result is surprising for emulating precipitation. We identify that this outcome is a result of high levels of internal variability in the benchmark targets. To address internal variability, we update the benchmark targets with ensemble averages from the MPI-ESM1.2-LR model that contain 50 instead of 3 climate simulations per emission pathway. Using the new targets, we show that linear pattern scaling continues to be more accurate on temperature, but can be outperformed by a deep learning-based model for emulating precipitation. We publish our code, data, and an interactive tutorial at github.com/blutjens/climate-emulator.

Self-supervised learning excels at learning representations from large amounts of data. At the same time, generative models offer the complementary property of learning information about the underlying data generation process. In this study, we aim at establishing a principled connection between these two paradigms and highlight the benefits of their complementarity. In particular, we perform an analysis of self-supervised learning objectives, elucidating the underlying probabilistic graphical models and presenting a standardized methodology for their derivation from first principles. The analysis suggests a natural means of integrating self-supervised learning with likelihood-based generative models. We instantiate this concept within the realm of cluster-based self-supervised learning and energy models, introducing a lower bound proven to reliably penalize the most important failure modes and unlocking full unification. Our theoretical findings are substantiated through experiments on synthetic and real-world data, including SVHN, CIFAR10, and CIFAR100, demonstrating that our objective function allows to jointly train a backbone network in a discriminative and generative fashion, consequently outperforming existing self-supervised learning strategies in terms of clustering, generation and out-of-distribution detection performance by a wide margin. We also demonstrate that the solution can be integrated into a neuro-symbolic framework to tackle a simple yet non-trivial instantiation of the symbol grounding problem. The code is publicly available at https://github.com/emsansone/GEDI.

Model-driven engineering (MDE) provides abstraction and analytical rigour, but industrial adoption in many domains has been limited by the cost of developing and maintaining models. Large language models (LLMs) can help shift this cost balance by supporting direct generation of models from natural-language (NL) descriptions. For domain-specific languages (DSLs), however, LLM-generated models may be less accurate than LLM-generated code in mainstream languages such as Python, due to the latter's dominance in LLM training corpora. We investigate this issue in mathematical optimization, with AMPL, a DSL with established industrial use. We introduce EXEOS, an LLM-based approach that derives AMPL models and Python code from NL problem descriptions and iteratively refines them with solver feedback. Using a public optimization dataset and real-world supply-chain cases from our industrial partner Kinaxis, we evaluate generated AMPL models against Python code in terms of executability and correctness. An ablation study with two LLM families shows that AMPL is competitive with, and sometimes better than, Python, and that our design choices in EXEOS improve the quality of generated specifications.

The Transformer architecture has shown a remarkable ability in modeling global relationships. However, it poses a significant computational challenge when processing high-dimensional medical images. This hinders its development and widespread adoption in this task. Mamba, as a State Space Model (SSM), recently emerged as a notable manner for long-range dependencies in sequential modeling, excelling in natural language processing filed with its remarkable memory efficiency and computational speed. Inspired by its success, we introduce SegMamba, a novel 3D medical image Segmentation Mamba model, designed to effectively capture long-range dependencies within whole volume features at every scale. Our SegMamba, in contrast to Transformer-based methods, excels in whole volume feature modeling from a state space model standpoint, maintaining superior processing speed, even with volume features at a resolution of {64times 64times 64}. Comprehensive experiments on the BraTS2023 dataset demonstrate the effectiveness and efficiency of our SegMamba. The code for SegMamba is available at: https://github.com/ge-xing/SegMamba

Large Language Models (LLM)-based systems, i.e. interconnected elements that include an LLM as a central component (e.g., conversational agents), are typically monolithic static architectures that rely on a single LLM for all user queries. However, they often require different preprocessing strategies, levels of reasoning, or knowledge. Generalist LLMs (i.e. GPT-4), trained on very large multi-topic corpora, can perform well in a variety of tasks. However, they require significant financial, energy, and hardware resources that may not be justified for basic tasks. This implies potentially investing in unnecessary costs for a given query. To overcome this problem, a routing mechanism routes user queries to the most suitable components, such as smaller LLMs or experts in specific topics. This approach may improve response quality while minimising costs. Routing can be expanded to other components of the conversational agent architecture, such as the selection of optimal embedding strategies. This paper explores key considerations for integrating routing into LLM-based systems, focusing on resource management, cost definition, and strategy selection. Our main contributions include a formalisation of the problem, a novel taxonomy of existing approaches emphasising relevance and resource efficiency, and a comparative analysis of these strategies in relation to industry practices. Finally, we identify critical challenges and directions for future research.

We present a neural network emulator to constrain the thermal parameters of the intergalactic medium (IGM) at 5.4z6.0 using the Lyman-displaystylealpha (Lydisplaystylealpha) forest flux auto-correlation function. Our auto-differentiable JAX-based framework accelerates the surrogate model generation process using approximately 100 sparsely sampled Nyx hydrodynamical simulations with varying combinations of thermal parameters, i.e., the temperature at mean density T_{{0}}, the slope of the temperaturedisplaystyle-density relation displaystylegamma, and the mean transmission flux langle{F}{rangle}. We show that this emulator has a typical accuracy of 1.0% across the specified redshift range. Bayesian inference of the IGM thermal parameters, incorporating emulator uncertainty propagation, is further expedited using NumPyro Hamiltonian Monte Carlo. We compare both the inference results and computational cost of our framework with the traditional nearest-neighbor interpolation approach applied to the same set of mock Lyalpha flux. By examining the credibility contours of the marginalized posteriors for T_{{0}},gamma,and{langle}{F}{rangle} obtained using the emulator, the statistical reliability of measurements is established through inference on 100 realistic mock data sets of the auto-correlation function.

In this technical report, we present Zamba, a novel 7B SSM-transformer hybrid model which achieves competitive performance against leading open-weight models at a comparable scale. Zamba is trained on 1T tokens from openly available datasets and is the best non-transformer model at this scale. Zamba pioneers a unique architecture combining a Mamba backbone with a single shared attention module, thus obtaining the benefits of attention at minimal parameter cost. Due to its architecture, Zamba is significantly faster at inference than comparable transformer models and requires substantially less memory for generation of long sequences. Zamba is pretrained in two phases: the first phase is based on existing web datasets, while the second one consists of annealing the model over high-quality instruct and synthetic datasets, and is characterized by a rapid learning rate decay. We open-source the weights and all checkpoints for Zamba, through both phase 1 and annealing phases.

The objective of personalized medicine is to tailor interventions to an individual patient's unique characteristics. A key technology for this purpose involves medical digital twins, computational models of human biology that can be personalized and dynamically updated to incorporate patient-specific data collected over time. Certain aspects of human biology, such as the immune system, are not easily captured with physics-based models, such as differential equations. Instead, they are often multi-scale, stochastic, and hybrid. This poses a challenge to existing model-based control and optimization approaches that cannot be readily applied to such models. Recent advances in automatic differentiation and neural-network control methods hold promise in addressing complex control problems. However, the application of these approaches to biomedical systems is still in its early stages. This work introduces dynamics-informed neural-network controllers as an alternative approach to control of medical digital twins. As a first use case for this method, the focus is on agent-based models, a versatile and increasingly common modeling platform in biomedicine. The effectiveness of the proposed neural-network control method is illustrated and benchmarked against other methods with two widely-used agent-based model types. The relevance of the method introduced here extends beyond medical digital twins to other complex dynamical systems.

Human-produced emissions are growing at an alarming rate, causing already observable changes in the climate and environment in general. Each year global carbon dioxide emissions hit a new record, and it is reported that 0.5% of total US greenhouse gas emissions are attributed to data centres as of 2021. The release of ChatGPT in late 2022 sparked social interest in Large Language Models (LLMs), the new generation of Language Models with a large number of parameters and trained on massive amounts of data. Currently, numerous companies are releasing products featuring various LLMs, with many more models in development and awaiting release. Deep Learning research is a competitive field, with only models that reach top performance attracting attention and being utilized. Hence, achieving better accuracy and results is often the first priority, while the model's efficiency and the environmental impact of the study are neglected. However, LLMs demand substantial computational resources and are very costly to train, both financially and environmentally. It becomes essential to raise awareness and promote conscious decisions about algorithmic and hardware choices. Providing information on training time, the approximate carbon dioxide emissions and power consumption would assist future studies in making necessary adjustments and determining the compatibility of available computational resources with model requirements. In this study, we infused T5 LLM with external knowledge and fine-tuned the model for Question-Answering task. Furthermore, we calculated and reported the approximate environmental impact for both steps. The findings demonstrate that the smaller models may not always be sustainable options, and increased training does not always imply better performance. The most optimal outcome is achieved by carefully considering both performance and efficiency factors.

As the capabilities of Large Language Models (LLMs) in healthcare and medicine continue to advance, there is a growing need for competitive open-source models that can safeguard public interest. With the increasing availability of highly competitive open base models, the impact of continued pre-training is increasingly uncertain. In this work, we explore the role of instruct tuning, model merging, alignment, red teaming and advanced inference schemes, as means to improve current open models. To that end, we introduce the Aloe family, a set of open medical LLMs highly competitive within its scale range. Aloe models are trained on the current best base models (Mistral, LLaMA 3), using a new custom dataset which combines public data sources improved with synthetic Chain of Thought (CoT). Aloe models undergo an alignment phase, becoming one of the first few policy-aligned open healthcare LLM using Direct Preference Optimization, setting a new standard for ethical performance in healthcare LLMs. Model evaluation expands to include various bias and toxicity datasets, a dedicated red teaming effort, and a much-needed risk assessment for healthcare LLMs. Finally, to explore the limits of current LLMs in inference, we study several advanced prompt engineering strategies to boost performance across benchmarks, yielding state-of-the-art results for open healthcare 7B LLMs, unprecedented at this scale.

The mixture model is undoubtedly one of the greatest contributions to clustering. For continuous data, Gaussian models are often used and the Expectation-Maximization (EM) algorithm is particularly suitable for estimating parameters from which clustering is inferred. If these models are particularly popular in various domains including image clustering, they however suffer from the dimensionality and also from the slowness of convergence of the EM algorithm. However, the Classification EM (CEM) algorithm, a classifying version, offers a fast convergence solution while dimensionality reduction still remains a challenge. Thus we propose in this paper an algorithm combining simultaneously and non-sequentially the two tasks --Data embedding and Clustering-- relying on Principal Component Analysis (PCA) and CEM. We demonstrate the interest of such approach in terms of clustering and data embedding. We also establish different connections with other clustering approaches.

In the shipping industry, fuel consumption and emissions are critical factors due to their significant impact on economic efficiency and environmental sustainability. Accurate prediction of ship fuel consumption is essential for further optimization of maritime operations. However, heterogeneous methodologies and limited high-quality datasets hinder direct comparison of modeling approaches. This paper makes three key contributions: (1) we introduce and release a new dataset (https://huggingface.co/datasets/krohnedigital/FuelCast) comprising operational and environmental data from three ships; (2) we define a standardized benchmark covering tabular regression and time-series regression (3) we investigate the application of in-context learning for ship consumption modeling using the TabPFN foundation model - a first in this domain to our knowledge. Our results demonstrate strong performance across all evaluated models, supporting the feasibility of onboard, data-driven fuel prediction. Models incorporating environmental conditions consistently outperform simple polynomial baselines relying solely on vessel speed. TabPFN slightly outperforms other techniques, highlighting the potential of foundation models with in-context learning capabilities for tabular prediction. Furthermore, including temporal context improves accuracy.