GenAI4ELab/papercli-papers huggingface dataset:
How Discrete and Continuous Diffusion Meet: Comprehensive Analysis of Discrete Diffusion Models  via a Stochastic Integral Framework
Authors: Yinuo Ren; Haoxuan Chen; Grant M. Rotskoff; Lexing Ying
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Discrete diffusion models have gained increasing attention for their ability to model complex distributions with tractable sampling and inference. However, the error analysis for discrete diffusion models remains less well-understood. In this work, we propose a comprehensive framework for the error analysis of discrete diffusion models based on Lévy-type stochastic integrals. By generalizing the Poisson random measure to that with a time-independent and state-dependent intensity, we rigorously establish a stochastic integral formulation of discrete diffusion models and provide the corresponding change of measure theorems that are intriguingly analogous to Itô integrals and Girsanov's theorem for their continuous counterparts. Our framework unifies and strengthens the current theoretical results on discrete diffusion models and obtains the first error bound for the $\tau$-leaping scheme in KL divergence. With error sources clearly identified, our analysis gives new insight into the mathematical properties of discrete diffusion models and offers guidance for the design of efficient and accurate algorithms for real-world discrete diffusion model applications.
Balanced Ranking with Relative Centrality: A multi-core periphery perspective
Authors: Chandra Sekhar Mukherjee; Jiapeng Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Ranking of vertices in a graph for different objectives is one of the most fundamental tasks in computer science. It is known that traditional ranking algorithms can generate unbalanced ranking when the graph has underlying communities, resulting in loss of information, polarised opinions, and reduced diversity (Celis, Straszak \& Vishnoi [ICALP 2018]).

In this paper, we focus on *unsupervised ranking* on graphs and observe that popular centrality measure based ranking algorithms such as PageRank may often generate unbalanced ranking here as well. We address this issue by coining a new approach, which we term *relative centrality*. Our approach is based on an iterative graph-dependent local normalization of the centrality score, which promotes balancedness while maintaining the validity of the ranking.

We further quantify reasons behind this unbalancedness of centrality measures on a novel structure that we propose is called multi-core-periphery with communities (MCPC). We also provide theoretical and extensive simulation support for our approach towards resolving the unbalancedness in MCPC.

Finally, we consider graph embeddings of $11$ single-cell datasets. We observe that top-ranked as per existing centrality measures are better separable into the ground truth communities. However, due to the unbalanced ranking, the top nodes often do not contain points from some communities. Here, our relative-centrality-based approach generates a ranking that provides a similar improvement in clusterability while providing significantly higher balancedness.
Can Reinforcement Learning Solve Asymmetric Combinatorial-Continuous Zero-Sum Games?
Authors: Yuheng Li; Wang Panpan; Haipeng Chen
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: There have been extensive studies on learning in zero-sum games, focusing on the analysis of the existence and algorithmic convergence of Nash equilibrium (NE). Existing studies mainly focus on symmetric games where the strategy spaces of the players are of the same type and size. For the few studies that do consider asymmetric games, they are mostly restricted to matrix games. In this paper, we define and study a new practical class of asymmetric games called two-player Asymmetric Combinatorial-Continuous zEro-Sum (ACCES) games, featuring a combinatorial action space for one player and an infinite compact space for the other. Such ACCES games have broad implications in the real world, particularly in combinatorial optimization problems (COPs) where one player optimizes a solution in a combinatorial space, and the opponent plays against it in an infinite (continuous) compact space (e.g., a nature player deciding epistemic parameters of the environmental model). Our first key contribution is to prove the existence of NE for two-player ACCES games, using the idea of essentially finite game approximation. Building on the theoretical insights and double oracle (DO)-based solutions to complex zero-sum games, our second contribution is to design the novel algorithm, Combinatorial Continuous DO (CCDO), to solve ACCES games, and prove the convergence of the proposed algorithm. Considering the NP-hardness of most COPs and recent advancements in reinforcement learning (RL)-based solutions to COPs, our third contribution is to propose a practical algorithm to solve NE in the real world, CCDORL (based on CCDO) and provide the novel convergence analysis in the ACCES game. Experimental results across diverse instances of COPs demonstrate the empirical effectiveness of our algorithms.
Learning Robust Representations with Long-Term Information for Generalization in Visual Reinforcement Learning
Authors: Rui Yang; Jie Wang; Qijie Peng; Ruibo Guo; Guoping Wu; Bin Li
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Generalization in visual reinforcement learning (VRL) aims to learn agents that can adapt to test environments with unseen visual distractions. Despite advances in robust representations learning, many methods do not take into account the essential downstream task of sequential decision-making. This leads to representations that lack critical long-term information, impairing decision-making abilities in test environments. To tackle this problem, we propose a novel robust action-value representation learning (ROUSER) under the information bottleneck (IB) framework. ROUSER learns robust representations to capture long-term information from the decision-making objective (i.e., action values). Specifically, ROUSER uses IB to encode robust representations by maximizing their mutual information with action values for long-term information, while minimizing mutual information with state-action pairs to discard irrelevant features. As action values are unknown, ROUSER proposes to decompose robust representations of state-action pairs into one-step rewards and robust representations of subsequent pairs. Thus, it can use known rewards to compute the loss for robust representation learning. Moreover, we show that ROUSER accurately estimates action values using learned robust representations, making it applicable to various VRL algorithms. Experiments demonstrate that ROUSER outperforms several state-of-the-art methods in eleven out of twelve tasks, across both unseen background and color distractions.
Zeroth-Order Fine-Tuning of LLMs with Transferable Static Sparsity
Authors: Wentao Guo; Jikai Long; Yimeng Zeng; Zirui Liu; Xinyu Yang; Yide Ran; Jacob R. Gardner; Osbert Bastani; Christopher De Sa; Xiaodong Yu; Beidi Chen; Zhaozhuo Xu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Zeroth-order optimization (ZO) is a memory-efficient strategy for fine-tuning Large Language Models using only forward passes. However, applying ZO fine-tuning in memory-constrained settings such as mobile phones and laptops remains challenging since these settings often involve weight quantization, while ZO requires full-precision perturbation and update. In this study, we address this limitation by combining static sparse ZO fine-tuning with quantization. Our approach transfers a small, static subset (0.1%) of "sensitive" parameters from pre-training to downstream tasks, focusing fine-tuning on this sparse set of parameters. The remaining untuned parameters are quantized, reducing memory demands. Our proposed workflow enables efficient ZO fine-tuning of an Llama2-7B model on a GPU device with less than 8GB of memory while outperforming full model ZO fine-tuning performance and in-context learning.
Bootstrapped Model Predictive Control
Authors: Yuhang Wang; Hanwei Guo; Sizhe Wang; Long Qian; Xuguang Lan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Model Predictive Control (MPC) has been demonstrated to be effective in continuous control tasks. When a world model and a value function are available, planning a sequence of actions ahead of time leads to a better policy. Existing methods typically obtain the value function and the corresponding policy in a model-free manner. However, we find that such an approach struggles with complex tasks, resulting in poor policy learning and inaccurate value estimation. To address this problem, we leverage the strengths of MPC itself. In this work, we introduce Bootstrapped Model Predictive Control (BMPC), a novel algorithm that performs policy learning in a bootstrapped manner. BMPC learns a network policy by imitating an MPC expert, and in turn, uses this policy to guide the MPC process. Combined with model-based TD-learning, our policy learning yields better value estimation and further boosts the efficiency of MPC. We also introduce a lazy reanalyze mechanism, which enables computationally efficient imitation learning. Our method achieves superior performance over prior works on diverse continuous control tasks. In particular, on challenging high-dimensional locomotion tasks, BMPC significantly improves data efficiency while also enhancing asymptotic performance and training stability, with comparable training time and smaller network sizes. Code is available at https://github.com/wertyuilife2/bmpc.
Group Ligands Docking to Protein Pockets
Authors: Jiaqi Guan; Jiahan Li; Xiangxin Zhou; Xingang Peng; Sheng Wang; Yunan Luo; Jian Peng; Jianzhu Ma
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Molecular docking is a key task in computational biology that has attracted increasing interest from the machine learning community. While existing methods have achieved success, they generally treat each protein-ligand pair in isolation. Inspired by the biochemical observation that ligands binding to the same target protein tend to adopt similar poses, we propose \textsc{GroupBind}, a novel molecular docking framework that simultaneously considers multiple ligands docking to a protein. This is achieved by introducing an interaction layer for the group of ligands and a triangle attention module for embedding protein-ligand and group-ligand pairs. By integrating our approach with diffusion based docking model, we set a new state-of-the-art performance on the PDBBind blind docking benchmark, demonstrating the effectiveness of our paradigm in enhancing molecular docking accuracy.
Revisiting Mode Connectivity in Neural Networks with Bezier Surface
Authors: Jie Ren; Pin-Yu Chen; Ren Wang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Understanding the loss landscapes of neural networks (NNs) is critical for optimizing model performance. Previous research has identified the phenomenon of mode connectivity on curves, where two well-trained NNs can be connected by a continuous path in parameter space where the path maintains nearly constant loss. In this work, we extend the concept of mode connectivity to explore connectivity on surfaces, significantly broadening its applicability and unlocking new opportunities. While initial attempts to connect models via linear surfaces in parameter space were unsuccessful, we propose a novel optimization technique that consistently discovers Bézier surfaces with low-loss and high-accuracy connecting multiple NNs in a nonlinear manner. We further demonstrate that even without optimization, mode connectivity exists in certain cases of Bézier surfaces, where the models are carefully selected and combined linearly. This approach provides a deeper and more comprehensive understanding of the loss landscape and offers a novel way to identify models with enhanced performance for model averaging and output ensembling. We demonstrate the effectiveness of our method on CIFAR-10, CIFAR-100, and Tiny-ImageNet datasets using VGG16, ResNet18, and ViT architectures.
Benchmarking Multimodal Retrieval Augmented Generation with Dynamic VQA Dataset and Self-adaptive Planning Agent
Authors: Yangning Li; Yinghui Li; Xinyu Wang; Yong Jiang; Zhen Zhang; Xinran Zheng; Hui Wang; Hai-Tao Zheng; Fei Huang; Jingren Zhou; Philip S. Yu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Multimodal Retrieval Augmented Generation (mRAG) plays an important role in mitigating the “hallucination” issue inherent in multimodal large language models (MLLMs). Although promising, existing heuristic mRAGs typically predefined fixed retrieval processes, which causes two issues: (1) Non-adaptive Retrieval Queries. (2) Overloaded Retrieval Queries. However, these flaws cannot be adequately reflected by current knowledge-seeking visual question answering (VQA) datasets, since the most required knowledge can be readily obtained with a standard two-step retrieval. To bridge the dataset gap, we first construct Dyn-VQA dataset, consisting of three types of ``dynamic'' questions, which require complex knowledge retrieval strategies variable in query, tool, and time: (1) Questions with rapidly changing answers. (2) Questions requiring multi-modal knowledge. (3) Multi-hop questions. Experiments on Dyn-VQA reveal that existing heuristic mRAGs struggle to provide sufficient and precisely relevant knowledge for dynamic questions due to their rigid retrieval processes. Hence, we further propose the first self-adaptive planning agent for multimodal retrieval, **OmniSearch**. The underlying idea is to emulate the human behavior in question solution which dynamically decomposes complex multimodal questions into sub-question chains with retrieval action. Extensive experiments prove the effectiveness of our OmniSearch, also provide direction for advancing mRAG. Code and dataset will be open-sourced.
AdaGrad under Anisotropic Smoothness
Authors: Yuxing Liu; Rui Pan; Tong Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Adaptive gradient methods have been widely adopted in training large-scale deep neural networks, especially large foundation models. Despite the huge success in practice, their theoretical advantages over classical gradient methods with uniform step sizes across all coordinates (e.g. SGD) have not been fully understood, especially in the large batch-size setting commonly used in practice. This is because the only theoretical result that can demonstrate this benefit was obtained in the original paper of Adagrad for convex nonsmooth objective functions, which is insufficient for large batch algorithms. In this work, we attempt to resolve this gap between theory and practice by proposing a novel anisotropic generalized smoothness assumption and providing corresponding analysis of Adagrad. It is shown that under anisotropic smoothness and noise conditions, AdaGrad can achieve faster convergence guarantees in terms of better dimensional dependence than algorithms with uniform step sizes across all coordinates. Experiments in logistic regression and instruction following fine-tuning tasks provide strong evidence to support our novel assumption and theoretical analysis.
Geometry of Long-Tailed Representation Learning: Rebalancing Features for Skewed Distributions
Authors: Lingjie Yi; Jiachen Yao; Weimin Lyu; Haibin Ling; Raphael Douady; Chao Chen
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Deep learning has achieved significant success by training on balanced datasets. However, real-world data often exhibit long-tailed distributions. Empirical studies have revealed that long-tailed data skew data representations, where head classes dominate the feature space. Many methods have been proposed to empirically rectify the skewed representations. However, a clear understanding of the underlying cause and extent of this skew remains lacking. In this study, we provide a comprehensive theoretical analysis to elucidate how long-tailed data affect feature distributions, deriving the conditions under which centers of tail classes shrink together or even collapse into a single point. This results in overlapping feature distributions of tail classes, making features in the overlapping regions inseparable. Moreover, we demonstrate that merely empirically correcting the skewed representations of the training data is insufficient to separate the overlapping features due to distribution shifts between the training and real data. To address these challenges, we propose a novel long-tailed representation learning method, FeatRecon. It reconstructs the feature space in order to arrange features from different classes into symmetricial and linearly separable regions. This, in turn, enhances the model’s robustness to long-tailed data. We validate the effectiveness of our method through extensive experiments on the CIFAR-10-LT, CIFAR-100-LT, ImageNet-LT, and iNaturalist 2018 datasets.
IMDPrompter: Adapting SAM to Image Manipulation Detection by Cross-View Automated Prompt Learning
Authors: Quan Zhang; Yuxin Qi; Xi Tang; Jinwei Fang; Xi Lin; Ke Zhang; Chun Yuan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Using extensive training data from SA-1B, the Segment Anything Model (SAM) has demonstrated exceptional generalization and zero-shot capabilities, attracting widespread attention in areas such as medical image segmentation and remote sensing image segmentation. However, its performance in the field of image manipulation detection remains largely unexplored and unconfirmed. There are two main challenges in applying SAM to image manipulation detection: a) reliance on manual prompts, and b) the difficulty of single-view information in supporting cross-dataset generalization. To address these challenges, we develops a cross-view prompt learning paradigm called IMDPrompter based on SAM. Benefiting from the design of automated prompts, IMDPrompter no longer relies on manual guidance, enabling automated detection and localization. Additionally, we propose components such as Cross-view Feature Perception, Optimal Prompt Selection, and Cross-View Prompt Consistency, which facilitate cross-view perceptual learning and guide SAM to generate accurate masks. Extensive experimental results from five datasets (CASIA, Columbia, Coverage, IMD2020, and NIST16) validate the effectiveness of our proposed method.
Is Your Multimodal Language Model Oversensitive to Safe Queries?
Authors: Xirui Li; Hengguang Zhou; Ruochen Wang; Tianyi Zhou; Minhao Cheng; Cho-Jui Hsieh
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Humans are prone to cognitive distortions — biased thinking patterns that lead to exaggerated responses to specific stimuli, albeit in very different contexts.
This paper demonstrates that advanced Multimodal Large Language Models (MLLMs) exhibit similar tendencies.
While these models are designed to respond queries under safety mechanism, they sometimes reject harmless queries in the presence of certain visual stimuli, disregarding the benign nature of their contexts.
As the initial step in investigating this behavior, we identify three representative types of stimuli that trigger the oversensitivity of existing MLLMs: $\textbf{\textit{Exaggerated Risk}}$, $\textbf{\textit{Negated Harm}}$, and $\textbf{\textit{Counterintuitive Interpretation}}$.
To systematically evaluate MLLMs' oversensitivity to these stimuli, we propose the $\textbf{M}$ultimodal $\textbf{O}$ver$\textbf{S}$en$\textbf{S}$itivity $\textbf{Bench}$mark (MOSSBench).
This toolkit consists of 300 manually collected benign multimodal queries, cross-verified by third-party reviewers (AMT).
Empirical studies using MOSSBench on 20 MLLMs reveal several insights:
(1). Oversensitivity is prevalent among SOTA MLLMs, with refusal rates reaching up to $\textbf{76}$\% for harmless queries.
(2). Safer models are more oversensitive: increasing safety may inadvertently raise caution and conservatism in the model’s responses.
(3). Different types of stimuli tend to cause errors at specific stages — perception, intent reasoning, and safety judgement — in the response process of MLLMs.
These findings highlight the need for refined safety mechanisms that balance caution with contextually appropriate responses, improving the reliability of MLLMs in real-world applications.
Grounding by Trying: LLMs with Reinforcement Learning-Enhanced Retrieval
Authors: Sheryl Hsu; Omar Khattab; Chelsea Finn; Archit Sharma
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The hallucinations of large language models (LLMs) are increasingly mitigated by allowing LLMs to search for information and to ground their answers in real sources. Unfortunately, LLMs often struggle with posing the right search queries, especially when dealing with complex or otherwise indirect topics. Observing that LLMs can learn to search for relevant facts by $\textit{trying}$ different queries and learning to up-weight queries that successfully produce relevant results, we introduce $\underline{Le}$arning to $\underline{Re}$trieve by $\underline{T}$rying (LeReT), a reinforcement learning framework that explores search queries and uses preference-based optimization to improve their quality. LeReT can improve the absolute retrieval accuracy by up to 29\% and the downstream generator evaluations by 17\%. The simplicity and flexibility of LeReT allows it to be applied to arbitrary off-the-shelf retrievers and makes it a promising technique for improving general LLM pipelines.
MMR: A Large-scale Benchmark Dataset for Multi-target and Multi-granularity Reasoning Segmentation
Authors: Donggon Jang; Yucheol Cho; Suin Lee; Taehyeon Kim; Daeshik Kim
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: The fusion of Large Language Models (LLMs) with vision models is pioneering new possibilities in user-interactive vision-language tasks. A notable application is reasoning segmentation, where models generate pixel-level segmentation masks by comprehending implicit meanings in human instructions. However, seamless human-AI interaction demands more than just object-level recognition; it requires understanding both objects and the functions of their detailed parts, particularly in multi-target scenarios. For example, when instructing a robot to \textit{“turn on the TV"}, there could be various ways to accomplish this command. Recognizing multiple objects capable of turning on the TV, such as the TV itself or a remote control (multi-target), provides more flexible options and aids in finding the optimized scenario. Furthermore, understanding specific parts of these objects, like the TV's button or the remote's button (part-level), is important for completing the action. Unfortunately, current reasoning segmentation datasets predominantly focus on a single target object-level reasoning, which limits the detailed recognition of an object's parts in multi-target contexts. To address this gap, we construct a large-scale dataset called Multi-target and Multi-granularity Reasoning (MMR). MMR comprises 194K complex and implicit instructions that consider multi-target, object-level, and part-level aspects, based on pre-existing image-mask sets. This dataset supports diverse and context-aware interactions by hierarchically providing object and part information. Moreover, we propose a straightforward yet effective framework for multi-target, object-level, and part-level reasoning segmentation. Experimental results on MMR show that the proposed method can reason effectively in multi-target and multi-granularity scenarios, while the existing reasoning segmentation model still has room for improvement. The dataset is available at \url{https://github.com/jdg900/MMR}.