GenAI4ELab/papercli-papers huggingface dataset:
Breaking Mental Set to Improve Reasoning through Diverse Multi-Agent Debate
Authors: Yexiang Liu; Jie Cao; Zekun Li; Ran He; Tieniu Tan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large Language Models (LLMs) have seen significant progress but continue to struggle with persistent reasoning mistakes.
Previous methods of *self-reflection* have been proven limited due to the models’ inherent fixed thinking patterns. 
While Multi-Agent Debate (MAD) attempts to mitigate this by incorporating multiple agents, it often employs the same reasoning methods, even though assigning different personas to models. This leads to a "fixed mental set", where models rely on homogeneous thought processes without exploring alternative perspectives.
In this paper, we introduce Diverse Multi-Agent Debate (DMAD), a method that encourages agents to think with distinct reasoning approaches. By leveraging diverse problem-solving strategies, each agent can gain insights from different perspectives, refining its responses through discussion and collectively arriving at the optimal solution. DMAD effectively breaks the limitations of fixed mental sets. We evaluate DMAD against various prompting techniques, including *self-reflection* and traditional MAD, across multiple benchmarks using both LLMs and Multimodal LLMs. Our experiments show that DMAD consistently outperforms other methods, delivering better results than MAD in fewer rounds. Code is available at https://github.com/MraDonkey/DMAD.
Tight Lower Bounds under Asymmetric High-Order Hölder Smoothness and Uniform Convexity
Authors: Site Bai; Brian Bullins
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: In this paper, we provide tight lower bounds for the oracle complexity of minimizing high-order Hölder smooth and uniformly convex functions. Specifically, for a function whose $p^{th}$-order derivatives are Hölder continuous with degree $\nu$ and parameter $H$, and that is uniformly convex with degree $q$ and parameter $\sigma$, we focus on two asymmetric cases: (1) $q > p + \nu$, and (2) $q < p+\nu$. Given up to $p^{th}$-order oracle access, we establish worst-case oracle complexities of $\Omega\left( \left( \frac{H}{\sigma}\right)^\frac{2}{3(p+\nu)-2}\left( \frac{\sigma}{\epsilon}\right)^\frac{2(q-p-\nu)}{q(3(p+\nu)-2)}\right)$ in the first case with an $\ell_\infty$-ball-truncated-Gaussian smoothed hard function and $\Omega\left(\left(\frac{H}{\sigma}\right)^\frac{2}{3(p+\nu)-2}+ \log\log\left(\left(\frac{\sigma^{p+\nu}}{H^q}\right)^\frac{1}{p+\nu-q}\frac{1}{\epsilon}\right)\right)$ in the second case, for reaching an $\epsilon$-approximate solution in terms of the optimality gap. Our analysis generalizes previous lower bounds for functions under first- and second-order smoothness as well as those for uniformly convex functions, and furthermore our results match the corresponding upper bounds in this general setting.
Resolution Attack: Exploiting Image Compression to Deceive Deep Neural Networks
Authors: Wangjia Yu; Xiaomeng Fu; Qiao Li; Jizhong Han; Xiaodan Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Model robustness is essential for ensuring the stability and reliability of machine learning systems. Despite extensive research on various aspects of model robustness, such as adversarial robustness and label noise robustness, the exploration of robustness towards different resolutions, remains less explored. To address this gap, we introduce a novel form of attack: the resolution attack. This attack aims to deceive both classifiers and human observers by generating images that exhibit different semantics across different resolutions. To implement the resolution attack, we propose an automated framework capable of generating dual-semantic images in a zero-shot manner. Specifically, we leverage large-scale diffusion models for their comprehensive ability to construct images and propose a staged denoising strategy to achieve a smoother transition across resolutions. Through the proposed framework, we conduct resolution attacks against various off-the-shelf classifiers. The experimental results exhibit high attack success rate, which not only validates the effectiveness of our proposed framework but also reveals the vulnerability of current classifiers towards different resolutions. Additionally, our framework, which incorporates features from two distinct objects, serves as a competitive tool for applications such as face swapping and facial camouflage. The code is available at https://github.com/ywj1/resolution-attack.
SLMRec: Distilling Large Language Models into Small for Sequential Recommendation
Authors: Wujiang Xu; Qitian Wu; Zujie Liang; Jiaojiao Han; Xuying Ning; Yunxiao Shi; Wenfang Lin; Yongfeng Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Sequential Recommendation (SR) task involves predicting the next item a user is likely to interact with, given their past interactions. 
The SR models examine the sequence of a user's actions to discern more complex behavioral patterns and temporal dynamics. 
Recent research demonstrates the great impact of LLMs on sequential recommendation systems, either viewing sequential recommendation as language modeling or serving as the backbone for user representation. Although these methods deliver outstanding performance, there is scant evidence of the necessity of a large language model and how large the language model is needed, especially in the sequential recommendation scene. Meanwhile, due to the huge size of LLMs, it is inefficient and impractical to apply a LLM-based model in real-world platforms that often need to process billions of traffic logs daily. In this paper, we explore the influence of LLMs' depth by conducting extensive experiments on large-scale industry datasets. Surprisingly, our motivational experiments reveal that most intermediate layers of LLMs are redundant, indicating that pruning the remaining layers can still maintain strong performance.
Motivated by this insight, we empower small language models for SR, namely SLMRec, which adopt a simple yet effective knowledge distillation method. Moreover, SLMRec is orthogonal to other post-training efficiency techniques, such as quantization and pruning, so that they can be leveraged in combination. Comprehensive experimental results illustrate that the proposed SLMRec model attains the best performance using only 13\% of the parameters found in LLM-based recommendation models while simultaneously achieving up to 6.6x and 8.0x speedups in training and inference time costs, respectively. Besides, we provide a theoretical justification for why small language models can perform comparably to large language models in SR.
How Do Large Language Models Understand Graph Patterns? A Benchmark for Graph Pattern Comprehension
Authors: Xinnan Dai; Haohao Qu; Yifei Shen; Bohang Zhang; Qihao Wen; Wenqi Fan; Dongsheng Li; Jiliang Tang; Caihua Shan
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Benchmarking the capabilities and limitations of large language models (LLMs) in graph-related tasks is becoming an increasingly popular and crucial area of research. Recent studies have shown that LLMs exhibit a preliminary ability to understand graph structures and node features. However, the potential of LLMs in graph pattern mining remains largely unexplored. This is a key component in fields such as computational chemistry, biology, and social network analysis. To bridge this gap, this work introduces a comprehensive benchmark to assess LLMs' capabilities in graph pattern tasks. We have developed a benchmark that evaluates whether LLMs can understand graph patterns based on either terminological or topological descriptions. Additionally, our benchmark tests the LLMs' capacity to autonomously discover graph patterns from data. The benchmark encompasses both synthetic and real datasets, and a variety of models, with a total of 11 tasks and 7 models. Our experimental framework is designed for easy expansion to accommodate new models and datasets. Our findings reveal that: (1) LLMs have preliminary abilities to understand graph patterns, with O1-mini outperforming in the majority of tasks; (2) Formatting input graph data to align with the knowledge acquired during pretraining can enhance performance; (3) LLMs employ diverse
potential algorithms to solve one task, with performance varying based on their execution capabilities.
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
Authors: Keir Adams; Kento Abeywardane; Jenna Fromer; Connor W. Coley
Venue: ICLR 2025 (ICLR 2025 Oral)

Abstract: Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogues of known bioactive hits are often identified by virtually screening chemical libraries with shape, electrostatic, and pharmacophore similarity scoring functions. We instead hypothesize that a generative model which learns the joint distribution over 3D molecular structures and their interaction profiles may facilitate 3D interaction-aware chemical design. We specifically design ShEPhERD, an SE(3)-equivariant diffusion model which jointly diffuses/denoises 3D molecular graphs and representations of their shapes, electrostatic potential surfaces, and (directional) pharmacophores to/from Gaussian noise. Inspired by traditional ligand discovery, we compose 3D similarity scoring functions to assess ShEPhERD’s ability to conditionally generate novel molecules with desired interaction profiles. We demonstrate ShEPhERD’s potential for impact via exemplary drug design tasks including natural product ligand hopping, protein-blind bioactive hit diversification, and bioisosteric fragment merging.
CEB: Compositional Evaluation Benchmark for Fairness in Large Language Models
Authors: Song Wang; Peng Wang; Tong Zhou; Yushun Dong; Zhen Tan; Jundong Li
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: As Large Language Models (LLMs) are increasingly deployed to handle various natural language processing (NLP) tasks, concerns regarding the potential negative societal impacts of LLM-generated content have also arisen. To evaluate the biases exhibited by LLMs, researchers have recently proposed a variety of datasets. However, existing bias evaluation efforts often focus on only a particular type of bias and employ inconsistent evaluation metrics, leading to difficulties in comparison across different datasets and LLMs. To address these limitations, we collect a variety of datasets designed for the bias evaluation of LLMs, and further propose CEB, a Compositional Evaluation Bechmark that covers different types of bias across different social groups and tasks. The curation of CEB is based on our newly proposed compositional taxonomy, which characterizes each dataset from three dimensions: bias types, social groups, and tasks. By combining the three dimensions, we develop a comprehensive evaluation strategy for the bias in LLMs. Our experiments demonstrate that the levels of bias vary across these dimensions, thereby providing guidance for the development of specific bias mitigation methods.
TabWak: A Watermark for Tabular Diffusion Models
Authors: Chaoyi Zhu; Jiayi Tang; Jeroen M. Galjaard; Pin-Yu Chen; Robert Birke; Cornelis Bos; Lydia Y. Chen
Venue: ICLR 2025 (ICLR 2025 Spotlight)

Abstract: Synthetic data offers alternatives for data augmentation and sharing. Till date, it remains unknown how to use watermarking techniques to trace and audit synthetic tables generated by tabular diffusion models to mitigate potential misuses. In this paper, we design TabWak, the first watermarking method to embed invisible signatures that control the sampling of Gaussian latent codes used to synthesize table rows via the diffusion backbone. TabWak has two key features. Different from existing image watermarking techniques, TabWak uses self-cloning and shuffling to embed the secret key in positional information of random seeds that control the Gaussian latents, allowing to use different seeds at each row for high inter-row diversity and enabling row-wise detectability. To further boost the robustness of watermark detection against post-editing attacks, TabWak uses a valid-bit mechanism that focuses on the tail of the latent code distribution for superior noise resilience. We provide theoretical guarantees on the row diversity and effectiveness of detectability. We evaluate TabWak on five datasets against baselines to show that the quality of watermarked tables remains nearly indistinguishable from non-watermarked tables while achieving high detectability in the presence of strong post-editing attacks, with a 100% true positive rate at a 0.1% false positive rate on synthetic tables with fewer than 300 rows. Our code is available at the following anonymized repository https://github.com/chaoyitud/TabWak.
Efficient Active Imitation Learning with Random Network Distillation
Authors: Emilien Biré; Anthony Kobanda; Ludovic Denoyer; Rémy Portelas
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Developing agents for complex and underspecified tasks, where no clear objective exists, remains challenging but offers many opportunities. This is especially true in video games, where simulated players (bots) need to play realistically, and there is no clear reward to evaluate them. While imitation learning has shown promise in such domains, these methods often fail when agents encounter out-of-distribution scenarios during deployment. Expanding the training dataset is a common solution, but it becomes impractical or costly when relying on human demonstrations. This article addresses active imitation learning, aiming to trigger expert intervention only when necessary, reducing the need for constant expert input along training. We introduce Random Network Distillation DAgger (RND-DAgger), a new active imitation learning method that limits expert querying by using a learned state-based out-of-distribution measure to trigger interventions. This approach avoids frequent expert-agent action comparisons, thus making the expert intervene only when it is useful. We evaluate RND-DAgger against traditional imitation learning and other active approaches in 3D video games (racing and third-person navigation) and in a robotic locomotion task and show that RND-DAgger surpasses previous methods by reducing expert queries.
https://sites.google.com/view/rnd-dagger
Model-based RL as a Minimalist Approach to Horizon-Free and Second-Order Bounds
Authors: Zhiyong Wang; Dongruo Zhou; John C.S. Lui; Wen Sun
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Learning a transition model via Maximum Likelihood Estimation (MLE) followed by planning inside the learned model is perhaps the most standard and simplest Model-based Reinforcement Learning (RL) framework. In this work, we show that such a simple Model-based RL scheme, when equipped with optimistic and pessimistic planning procedures, achieves strong regret and sample complexity bounds in online and offline RL settings. Particularly, we demonstrate that under the conditions where the trajectory-wise reward is normalized between zero and one and the transition is time-homogenous, it achieves nearly horizon-free and second-order bounds.
What Do You See in Common? Learning Hierarchical Prototypes over Tree-of-Life to Discover Evolutionary Traits
Authors: Harish Babu Manogaran; M. Maruf; Arka Daw; Kazi Sajeed Mehrab; Caleb Patrick Charpentier; Josef Uyeda; Wasila M Dahdul; Matthew J Thompson; Elizabeth G Campolongo; Kaiya L Provost; Wei-Lun Chao; Tanya Berger-Wolf; Paula Mabee; Hilmar Lapp; Anuj Karpatne
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: A grand challenge in biology is to discover evolutionary traits---features of organisms common to a group of species with a shared ancestor in the tree of life (also referred to as phylogenetic tree). With the growing availability of image repositories in biology, there is a tremendous opportunity to discover evolutionary traits directly from images in the form of a hierarchy of prototypes. However, current prototype-based methods are mostly designed to operate over a flat structure of classes and face several challenges in discovering hierarchical prototypes, including the issue of learning over-specific prototypes at internal nodes. To overcome these challenges, we introduce the framework of Hierarchy aligned Commonality through Prototypical Networks (HComP-Net). The key novelties in HComP-Net include a novel over-specificity loss to avoid learning over-specific prototypes, a novel discriminative loss to ensure prototypes at an internal node are absent in the contrasting set of species with different ancestry, and a novel masking module to allow for the exclusion of over-specific prototypes at higher levels of the tree without hampering classification performance.  We empirically show that HComP-Net learns prototypes that are accurate, semantically consistent, and generalizable to unseen species in comparison to baselines. Our code is publicly accessible at Imageomics Institute Github site: https://github.com/Imageomics/HComPNet.
Montessori-Instruct: Generate Influential Training Data Tailored for Student Learning
Authors: Xiaochuan Li; Zichun Yu; Chenyan Xiong
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Synthetic data has been widely used to train large language models, but their generative nature inevitably introduces noisy, non-informative, and misleading learning signals. In this paper, we propose Montessori-Instruct, a novel data synthesis framework that tailors the data synthesis ability of the teacher language model toward the student language model's learning process. Specifically, we utilize local data influence of synthetic training data points on students to characterize students' learning preferences. Then, we train the teacher model with Direct Preference Optimization (DPO) to generate synthetic data tailored toward student learning preferences. Experiments with Llama3-8B-Instruct (teacher) and Llama3-8B (student) on Alpaca Eval and MT-Bench demonstrate that Montessori-Instruct significantly outperforms standard synthesis methods by 18.35\% and 46.24\% relatively. Our method also beats data synthesized by a stronger teacher model, GPT-4o. Further analysis confirms the benefits of teacher's learning to generate more influential training data in the student's improved learning, the advantages of local data influence in accurately measuring student preferences, and the robustness of Montessori-Instruct across different student models. Our code and data are open-sourced at https://github.com/cxcscmu/Montessori-Instruct.
Affine Steerable Equivariant Layer for Canonicalization of Neural Networks
Authors: Yikang Li; Yeqing Qiu; Yuxuan Chen; Zhouchen Lin
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: In the field of equivariant networks, achieving affine equivariance, particularly for general group representations, has long been a challenge.
In this paper, we propose the steerable EquivarLayer, a generalization of InvarLayer (Li et al., 2024), by building on the concept of equivariants beyond invariants.
The steerable EquivarLayer supports affine equivariance with arbitrary input and output representations, marking the first model to incorporate steerability into networks for the affine group.
To integrate it with canonicalization, a promising approach for making pre-trained models equivariant, we introduce a novel Det-Pooling module, expanding the applicability of EquivarLayer and the range of groups suitable for canonicalization.
We conduct experiments on image classification tasks involving group transformations to validate the steerable EquivarLayer in the role of a canonicalization function, demonstrating its effectiveness over data augmentation.
Has the Deep Neural Network learned the Stochastic Process? An Evaluation Viewpoint
Authors: Harshit Kumar; Beomseok Kang; Biswadeep Chakraborty; Saibal Mukhopadhyay
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: This paper presents the first systematic study of evaluating Deep Neural Networks (DNNs) designed to forecast the evolution of stochastic complex systems. We show that traditional evaluation methods like threshold-based classification metrics and error-based scoring rules assess a DNN's ability to replicate the observed ground truth but fail to measure the DNN's learning of the underlying stochastic process. To address this gap, we propose a new evaluation criteria called _Fidelity to Stochastic Process (F2SP)_, representing the DNN's ability to predict the system property _Statistic-GT_—the ground truth of the stochastic process—and introduce an evaluation metric that exclusively assesses F2SP. We formalize F2SP within a stochastic framework and establish criteria for validly measuring it. We formally show that Expected Calibration Error (ECE) satisfies the necessary condition for testing F2SP, unlike traditional evaluation methods. Empirical experiments on synthetic datasets, including wildfire, host-pathogen, and stock market models, demonstrate that ECE uniquely captures F2SP. We further extend our study to real-world wildfire data, highlighting the limitations of conventional evaluation and discuss the practical utility of incorporating F2SP into model assessment. This work offers a new perspective on evaluating DNNs modeling complex systems by emphasizing the importance of capturing underlying the stochastic process.
LICORICE: Label-Efficient Concept-Based Interpretable Reinforcement Learning
Authors: Zhuorui Ye; Stephanie Milani; Geoffrey J. Gordon; Fei Fang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Recent advances in reinforcement learning (RL) have predominantly leveraged neural network policies for decision-making, yet these models often lack interpretability, posing challenges for stakeholder comprehension and trust. Concept bottleneck models offer an interpretable alternative by integrating human-understandable concepts into policies. However, prior work assumes that concept annotations are readily available during training. For RL, this requirement poses a significant limitation: it necessitates continuous real-time concept annotation, which either places an impractical burden on human annotators or incurs substantial costs in API queries and inference time when employing automated labeling methods. To overcome this limitation, we introduce a novel training scheme that enables RL agents to efficiently learn a concept-based policy by only querying annotators to label a small set of data. Our algorithm, LICORICE, involves three main contributions: interleaving concept learning and RL training, using an ensemble to actively select informative data points for labeling, and decorrelating the concept data. We show how LICORICE reduces human labeling efforts to 500 or fewer concept labels in three environments, and 5000 or fewer in two more complex environments, all at no cost to performance. We also explore the use of VLMs as automated concept annotators, finding them effective in some cases but imperfect in others. Our work significantly reduces the annotation burden for interpretable RL, making it more practical for real-world applications that necessitate transparency. Our code is released.