GenAI4ELab/papercli-papers huggingface dataset:
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Authors: Yunyang Li; Zaishuo Xia; Lin Huang; Xinran Wei; Samuel Harshe; Han Yang; Erpai Luo; Zun Wang; Jia Zhang; Chang Liu; Bin Shao; Mark Gerstein
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is frequently limited by the substantial computational resources required to construct the Kohn-Sham Hamiltonian. In response to these limitations, current research has employed deep-learning models to efficiently predict molecular and solid Hamiltonians, with roto-translational symmetries encoded in their neural networks. However, the scalability of prior models may be problematic when applied to large molecules, resulting in non-physical predictions of ground-state properties. In this study, we generate a substantially larger training set (PubChemQH) than used previously and use it to create a scalable model for DFT calculations with physical accuracy. For our model, we introduce a loss function derived from physical principles, which we call Wavefunction Alignment Loss (WALoss). WALoss involves performing a basis change on the predicted Hamiltonian to align it with the observed one; thus, the resulting differences can serve as a surrogate for orbital energy differences, allowing models to make better predictions for molecular orbitals and total energies than previously possible. WALoss also substantially accelerates self-consistent-field (SCF) DFT calculations. Here, we show it achieves a reduction in total energy prediction error by a factor of 1347 and an SCF calculation speed-up by a factor of 18\%. These substantial improvements set new benchmarks for achieving accurate and applicable predictions in larger molecular systems.
Selective Task Group Updates for Multi-Task Optimization
Authors: Wooseong Jeong; Kuk-Jin Yoon
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Multi-task learning enables the acquisition of task-generic knowledge by training multiple tasks within a unified architecture. However, training all tasks together in a single architecture can lead to performance degradation, known as negative transfer, which is a main concern in multi-task learning. Previous works have addressed this issue by optimizing the multi-task network through gradient manipulation or weighted loss adjustments. However, their optimization strategy focuses on addressing task imbalance in shared parameters, neglecting the learning of task-specific parameters. As a result, they show limitations in mitigating negative transfer, since the learning of shared space and task-specific information influences each other during optimization. To address this, we propose a different approach to enhance multi-task performance by selectively grouping tasks and updating them for each batch during optimization. We introduce an algorithm that adaptively determines how to effectively group tasks and update them during the learning process. To track inter-task relations and optimize multi-task networks simultaneously, we propose proximal inter-task affinity, which can be measured during the optimization process. We provide a theoretical analysis on how dividing tasks into multiple groups and updating them sequentially significantly affects multi-task performance by enhancing the learning of task-specific parameters. Our methods substantially outperform previous multi-task optimization approaches and are scalable to different architectures and various numbers of tasks.
Speculative RAG: Enhancing Retrieval Augmented Generation through Drafting
Authors: Zilong Wang; Zifeng Wang; Long Le; Steven Zheng; Swaroop Mishra; Vincent Perot; Yuwei Zhang; Anush Mattapalli; Ankur Taly; Jingbo Shang; Chen-Yu Lee; Tomas Pfister
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Retrieval augmented generation (RAG) combines the generative abilities of large language models (LLMs) with external knowledge sources to provide more accurate and up-to-date responses. Recent RAG advancements focus on improving retrieval outcomes through iterative LLM refinement or self-critique capabilities acquired through additional instruction tuning of LLMs. In this work, we introduce Speculative RAG - a framework that leverages a larger generalist LM to efficiently verify multiple RAG drafts produced in parallel by a smaller, distilled specialist LM. Each draft is generated from a distinct subset of retrieved documents, offering diverse perspectives on the evidence while reducing input token counts per draft. This approach enhances comprehension of each subset and mitigates potential position bias over long context. Our method accelerates RAG by delegating drafting to the smaller specialist LM, with the larger generalist LM performing a single verification pass over the drafts. Extensive experiments demonstrate that Speculative RAG achieves state-of-the-art performance with reduced latency on TriviaQA, MuSiQue, PopQA, PubHealth, and ARC-Challenge benchmarks. It notably enhances accuracy by up to 12.97% while reducing latency by 50.83% compared to conventional RAG systems on PubHealth.
Algorithmic Stability Based Generalization Bounds for Adversarial Training
Authors: Runzhi Tian; Yongyi Mao
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: In this paper, we present a novel stability analysis of adversarial training and prove generalization upper bounds in terms of an expansiveness property of adversarial perturbations used during training and used for evaluation. These expansiveness parameters appear not only govern the vanishing rate of the generalization error but also govern its scaling constant. Our proof techniques do not rely on artificial assumptions of the adversarial loss, as are typically used in previous works. Our bound attributes the robust overfitting in PGD-based adversarial training to the sign function used in the PGD attack, resulting in a bad expansiveness parameter. The peculiar choice of sign function in the PGD attack appears to impact adversarial training both in terms of (inner) optimization and in terms of generalization, as shown in this work. This aspect has been largely overlooked to date. Going beyond the sign-function based PGD attacks, we further show that poor expansiveness properties exist in a wide family of PGD-like iterative attack algorithms, which may highlight an intrinsic difficulty in adversarial training.
Tracking objects that change in appearance with phase synchrony
Authors: Sabine Muzellec; Drew Linsley; Alekh Karkada Ashok; Ennio Mingolla; Girik Malik; Rufin VanRullen; Thomas Serre
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Objects we encounter often change appearance as we interact with them. Changes in illumination (shadows), object pose, or the movement of non-rigid objects can drastically alter available image features. How do biological visual systems track objects as they change? One plausible mechanism involves attentional mechanisms for reasoning about the locations of objects independently of their appearances --- a capability that prominent neuroscience theories have associated with computing through neural synchrony. Here, we describe a novel deep learning circuit that can learn to precisely control attention to features separately from their location in the world through neural synchrony: the complex-valued recurrent neural network (CV-RNN). Next, we compare object tracking in humans, the CV-RNN, and other deep neural networks (DNNs), using FeatureTracker: a large-scale challenge that asks observers to track objects as their locations and appearances change in precisely controlled ways. While humans effortlessly solved FeatureTracker, state-of-the-art DNNs did not. In contrast, our CV-RNN behaved similarly to humans on the challenge, providing a computational proof-of-concept for the role of phase synchronization as a neural substrate for tracking appearance-morphing objects as they move about.
GSE: Group-wise Sparse and Explainable Adversarial Attacks
Authors: Shpresim Sadiku; Moritz Wagner; Sebastian Pokutta
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Sparse adversarial attacks fool deep neural networks (DNNs) through minimal pixel perturbations, often regularized by the $\ell_0$ norm. Recent efforts have replaced this norm with a structural sparsity regularizer, such as the nuclear group norm, to craft group-wise sparse adversarial attacks. The resulting perturbations are thus explainable and hold significant practical relevance, shedding light on an even greater vulnerability of DNNs. However, crafting such attacks poses an optimization challenge, as it involves computing norms for groups of pixels within a non-convex objective. We address this by presenting a two-phase algorithm that generates group-wise sparse attacks within semantically meaningful areas of an image. Initially, we optimize a quasinorm adversarial loss using the $1/2$-quasinorm proximal operator tailored for non-convex programming. Subsequently, the algorithm transitions to a projected Nesterov's accelerated gradient descent with $2$-norm regularization applied to perturbation magnitudes. Rigorous evaluations on CIFAR-10 and ImageNet datasets demonstrate a remarkable increase in group-wise sparsity, e.g., $50.9\%$ on CIFAR-10 and $38.4\%$ on ImageNet (average case, targeted attack). This performance improvement is accompanied by significantly faster computation times, improved interpretability, and a $100\%$ attack success rate.
Dense Video Object Captioning from Disjoint Supervision
Authors: Xingyi Zhou; Anurag Arnab; Chen Sun; Cordelia Schmid
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: We propose a new task and model for dense video object captioning -- detecting, tracking and captioning trajectories of objects in a video. This task unifies spatial and temporal localization in video, whilst also requiring fine-grained visual understanding that is best described by natural language. We propose a unified model, and demonstrate how our end-to-end approach is more accurate and temporally coherent than a multi-stage pipeline combining state-of-the-art detection, tracking, and captioning models. Moreover, we propose a training strategy based on a mixture of disjoint tasks, which allows us to leverage diverse, large-scale datasets which supervise different parts of our model. Although each pretraining task only provides weak supervision, they are complementary and, when combined, result in noteworthy zero-shot ability and serve as strong initialization for additional finetuning to further improve accuracy. We carefully design new metrics capturing all components of our task, and show how we can repurpose existing video grounding datasets (e.g. VidSTG and VLN) for our new task. We show that our model improves upon a number of strong baselines for this new task. Furthermore, we can apply our model to the task of spatial grounding, outperforming prior state-of-the-art on VidSTG and VLN, without explicitly training for it. Our code is available at https://github.com/google-research/scenic.
Faster Cascades via Speculative Decoding
Authors: Harikrishna Narasimhan; Wittawat Jitkrittum; Ankit Singh Rawat; Seungyeon Kim; Neha Gupta; Aditya Krishna Menon; Sanjiv Kumar
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: Cascades and speculative decoding are two common approaches to improving language models' inference efficiency.  Both approaches interleave two models, but via fundamentally distinct mechanisms: deferral rule that invokes the larger model only for “hard” inputs, while  speculative decoding uses speculative execution to primarily invoke the larger model in parallel scoring mode. These mechanisms offer different benefits: empirically, cascades offer compelling cost-quality trade-offs, often even outperforming the large model; speculative cascades offer impressive speed-ups, while guaranteeing quality-neutrality. In this paper, we leverage the best of both these approaches by designing new speculative cascading techniques that implement their deferral rule through speculative execution. We characterize the optimal deferral rule for our speculative cascades, and employ a plug-in approximation to the optimal rule.  Experiments with Gemma and T5 models on a range of language benchmarks show that our approach yields better cost quality trade-offs than cascading and speculative decoding baselines.
CoTFormer: A Chain of Thought Driven Architecture with Budget-Adaptive Computation Cost at Inference
Authors: Amirkeivan Mohtashami; Matteo Pagliardini; Martin Jaggi
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Scaling language models to larger and deeper sizes has led to significant boosts in performance. Even though the size of these models limits their application in compute-constrained environments, the race to continually develop ever larger and deeper foundational models is underway. At the same time---regardless of the model size---task-specific techniques continue to play a pivotal role in achieving optimal downstream performance. One of these techniques, called Chain-of-Thought (CoT), is particularly interesting since, as we point out in this work, it resembles employing a deeper transformer through re-applying the model multiple times. However, a key subtlety in computing the attention of past tokens differentiates CoT from simply applying the model several times. Based on this insight, we propose CoTFormer, a novel architecture which closely mimics CoT at the token level, allowing us to obtain significantly improved accuracies close to much larger models. While applying CoT introduces additional computation costs, we compensate for it by leveraging CoTFormer's special compatibility with token-wise variable depth. Through a compute adaptive model---which automatically allocates the compute to tokens that need it most---we show that it is possible to reduce the computation cost significantly without any reduction in accuracy, and with further compute cost reductions possible while maintaining a competitive accuracy.
Adaptive Pruning of Pretrained Transformer via Differential Inclusions
Authors: Yizhuo Ding; Ke Fan; Yikai Wang; Xinwei Sun; Yanwei Fu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large transformers have demonstrated remarkable success, making it necessary to compress these models to reduce inference costs while preserving their performance. Current compression algorithms prune transformers at fixed compression ratios, requiring a unique pruning process for each ratio, which results in high computational costs. In contrast, we propose pruning of pretrained transformers at any desired ratio within a single pruning stage, based on a differential inclusion for a mask parameter. This dynamic can generate the whole regularization solution path of the mask parameter, whose support set identifies the network structure. Therefore, the solution path identifies a Transformer weight family with various sparsity levels, offering greater flexibility and customization.In this paper, weintroduce such an effective pruning method, termed SPP (Solution Path Pruning). To achieve effective pruning, we segment the transformers into paired modules, including query-key pairs, value-projection pairs, and sequential linear layers, and apply low-rank compression to these pairs, maintaining the output structure while enabling structural compression within the inner states. Extensive experiments conducted on various well-known transformer backbones have demonstrated the efficacy of SPP.
Convergence of Distributed Adaptive Optimization with Local Updates
Authors: Ziheng Cheng; Margalit Glasgow
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We study distributed adaptive algorithms with local updates (intermittent communication). Despite the great empirical success of adaptive methods in distributed training of modern machine learning models, the theoretical benefits of local updates within adaptive methods, particularly in terms of reducing communication complexity, have not been fully understood yet. In this paper, for the first time, we prove that \em Local SGD \em with momentum (\em Local \em  SGDM) and \em Local \em  Adam can outperform their minibatch counterparts in convex and weakly convex settings in certain regimes, respectively. Our analysis relies on a novel technique to prove contraction during local iterations, which is a crucial yet challenging step to show the advantages of local updates, under generalized smoothness assumption and gradient clipping strategy.
Learning a Neural Solver for Parametric PDEs to Enhance Physics-Informed Methods
Authors: Lise Le Boudec; Emmanuel de Bezenac; Louis Serrano; Ramon Daniel Regueiro-Espino; Yuan Yin; Patrick Gallinari
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Physics-informed deep learning often faces optimization challenges due to the complexity of solving partial differential equations (PDEs), which involve exploring large solution spaces, require numerous iterations, and can lead to unstable training. These challenges arise particularly from the ill-conditioning of the optimization problem, caused by the differential terms in the loss function. To address these issues, we propose learning a solver, i.e., solving PDEs using a physics-informed iterative algorithm trained on data. Our method learns to condition a gradient descent algorithm that automatically adapts to each PDE instance, significantly accelerating and stabilizing the optimization process and enabling faster convergence of physics-aware models. Furthermore, while traditional physics-informed methods solve for a single PDE instance, our approach addresses parametric PDEs. Specifically, our method integrates the physical loss gradient with the PDE parameters to solve over a distribution of PDE parameters, including coefficients, initial conditions, or boundary conditions. We demonstrate the effectiveness of our method through empirical experiments on multiple datasets, comparing training and test-time optimization performance.
Theory on Score-Mismatched Diffusion Models and Zero-Shot Conditional Samplers
Authors: Yuchen Liang; Peizhong Ju; Yingbin Liang; Ness Shroff
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The denoising diffusion model has recently emerged as a powerful generative technique, capable of transforming noise into meaningful data. While theoretical convergence guarantees for diffusion models are well established when the target distribution aligns with the training distribution, practical scenarios often present mismatches. One common case is in the zero-shot conditional diffusion sampling, where the target conditional distribution is different from the (unconditional) training distribution. These score-mismatched diffusion models remain largely unexplored from a theoretical perspective. In this paper, we present the first performance guarantee with explicit dimensional dependencies for general score-mismatched diffusion samplers, focusing on target distributions with finite second moments. We show that score mismatches result in an asymptotic distributional bias between the target and sampling distributions, proportional to the accumulated mismatch between the target and training distributions. This result can be directly applied to zero-shot conditional samplers for any conditional model, irrespective of measurement noise. Interestingly, the derived convergence upper bound offers useful guidance for designing a novel bias-optimal zero-shot sampler in linear conditional models that minimizes the asymptotic bias. For such bias-optimal samplers, we further establish convergence guarantees with explicit dependencies on dimension and conditioning, applied to several interesting target distributions, including those with bounded support and Gaussian mixtures. Our findings are supported by numerical studies.
Towards Interpreting Visual Information Processing in Vision-Language Models
Authors: Clement Neo; Luke Ong; Philip Torr; Mor Geva; David Krueger; Fazl Barez
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Vision-Language Models (VLMs) are powerful tools for processing and understanding text and images. We study the processing of visual tokens in the language model component of LLaVA, a prominent VLM. Our approach focuses on analyzing the localization of object information, the evolution of visual token representations across layers, and the mechanism of integrating visual information for predictions. Through ablation studies, we demonstrated that object identification accuracy drops by over 70\% when object-specific tokens are removed. We observed that visual token representations become increasingly interpretable in the vocabulary space across layers, suggesting an alignment with textual tokens corresponding to image content. Finally, we found that the model extracts object information from these refined representations at the last token position for prediction, mirroring the process in text-only language models for factual association tasks. These findings provide crucial insights into how VLMs process and integrate visual information, bridging the gap between our understanding of language and vision models, and paving the way for more interpretable and controllable multimodal systems.
Adaptive $Q$-Network: On-the-fly Target Selection for Deep Reinforcement Learning
Authors: Théo Vincent; Fabian Wahren; Jan Peters; Boris Belousov; Carlo D'Eramo
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Deep Reinforcement Learning (RL) is well known for being highly sensitive to hyperparameters, requiring practitioners substantial efforts to optimize them for the problem at hand. This also limits the applicability of RL in real-world scenarios. In recent years, the field of automated Reinforcement Learning (AutoRL) has grown in popularity by trying to address this issue. However, these approaches typically hinge on additional samples to select well-performing hyperparameters, hindering sample-efficiency and practicality. Furthermore, most AutoRL methods are heavily based on already existing AutoML methods, which were originally developed neglecting the additional challenges inherent to RL due to its non-stationarities. In this work, we propose a new approach for AutoRL, called _Adaptive $Q$-Network_ (AdaQN), that is tailored to RL to take into account the non-stationarity of the optimization procedure without requiring additional samples. AdaQN learns several $Q$-functions, each one trained with different hyperparameters, which are updated online using the $Q$-function with the smallest approximation error as a shared target. Our selection scheme simultaneously handles different hyperparameters while coping with the non-stationarity induced by the RL optimization procedure and being orthogonal to any critic-based RL algorithm. We demonstrate that AdaQN is theoretically sound and empirically validate it in MuJoCo control problems and Atari $2600$ games, showing benefits in sample-efficiency, overall performance, robustness to stochasticity and training stability. Our code is available at *https://github.com/theovincent/AdaDQN*.