GenAI4ELab/papercli-papers huggingface dataset:
Deriving Causal Order from Single-Variable Interventions: Guarantees & Algorithm
Authors: Mathieu Chevalley; Patrick Schwab; Arash Mehrjou
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Targeted and uniform interventions to a system are crucial for unveiling causal relationships. While several methods have been developed to leverage interventional data for causal structure learning, their practical application in real-world scenarios often remains challenging. Recent benchmark studies have highlighted these difficulties, even when large numbers of single-variable intervention samples are available. In this work, we demonstrate, both theoretically and empirically, that such datasets contain a wealth of causal information that can be effectively extracted under realistic assumptions about the data distribution. More specifically, we introduce a novel variant of interventional faithfulness, which relies on comparisons between the marginal distributions of each variable across observational and interventional settings, and we introduce a score on causal orders. Under this assumption, we are able to prove strong theoretical guarantees on the optimum of our score that also hold for large-scale settings. To empirically verify our theory, we introduce Intersort, an algorithm designed to infer the causal order from datasets containing large numbers of single-variable interventions by approximately optimizing our score. Intersort outperforms baselines (GIES, DCDI, PC and EASE) on almost all simulated data settings replicating common benchmarks in the field. Our proposed novel approach to modeling interventional datasets thus offers a promising avenue for advancing causal inference, highlighting significant potential for further enhancements under realistic assumptions.
Making Transformer Decoders Better Differentiable Indexers
Authors: Wuchao Li; Kai Zheng; Defu Lian; Qi Liu; Wentian Bao; Enyun Yu; Yang Song; Han Li; Kun Gai
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Retrieval aims to find the top-k items most relevant to a query/user from a large dataset. Traditional retrieval models represent queries/users and items as embedding vectors and use Approximate Nearest Neighbor (ANN) search for retrieval. Recently, researchers have proposed a generative-based retrieval method that represents items as token sequences and uses a decoder model for autoregressive training. Compared to traditional methods, this approach uses more complex models and integrates index structure during training, leading to better performance. However, these methods remain two-stage processes, where index construction is separate from the retrieval model, limiting the model's overall capacity. Additionally, existing methods construct indices by clustering pre-trained item representations in Euclidean space. However, real-world scenarios are more complex, making this approach less accurate. To address these issues, we propose a \underline{U}nified framework for \underline{R}etrieval and \underline{I}ndexing, termed \textbf{URI}. URI ensures strong consistency between index construction and the retrieval model, typically a Transformer decoder. URI simultaneously builds the index and trains the decoder, constructing the index through the decoder itself. It no longer relies on one-sided item representations in Euclidean space but constructs the index within the interactive space between queries and items. Experimental comparisons on three real-world datasets show that URI significantly outperforms existing methods.
Sharpness-Aware Black-Box Optimization
Authors: Feiyang Ye; Yueming Lyu; Xuehao Wang; Masashi Sugiyama; Yu Zhang; Ivor Tsang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Black-box optimization algorithms have been widely used in various machine learning problems, including reinforcement learning and prompt fine-tuning. However, directly optimizing the training loss value, as commonly done in existing black-box optimization methods, could lead to suboptimal model quality and generalization performance. To address those problems in black-box optimization, we propose a novel Sharpness-Aware Black-box Optimization (SABO) algorithm, which applies a sharpness-aware minimization strategy to improve the model generalization. Specifically, the proposed SABO method first reparameterizes the objective function by its expectation over a Gaussian distribution. Then it iteratively updates the parameterized distribution by approximated stochastic gradients of the maximum objective value within a small neighborhood around the current solution in the Gaussian distribution space. Theoretically, we prove the convergence rate and generalization bound of the proposed SABO algorithm. Empirically, extensive experiments on the black-box prompt fine-tuning tasks demonstrate the effectiveness of the proposed SABO method in improving model generalization performance.
OmniBind: Large-scale Omni Multimodal Representation via Binding Spaces
Authors: Zehan Wang; Ziang Zhang; Minjie Hong; Hang Zhang; Luping Liu; Rongjie Huang; Xize Cheng; Shengpeng Ji; Tao Jin; Hengshuang Zhao; Zhou Zhao
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Recently, human-computer interaction with various modalities has shown promising applications, like GPT-4o and Gemini. Meanwhile, multimodal representation models have emerged as the foundation for these versatile multimodal understanding and generation pipeline. Models like CLIP, CLAP and ImageBind can map their specialized modalities into respective joint spaces. To construct a high-quality omni representation space that can be shared and expert in any modality, we propose to merge these advanced models into a unified space in scale. With this insight, we present \textbf{OmniBind}, advanced multimodal joint representation models via fusing knowledge of 14 pre-trained spaces, which support 3D, audio, image, video and language inputs. To alleviate the interference between different knowledge sources in integrated space, we dynamically assign weights to different spaces by learning routers with two objectives: cross-modal overall alignment and language representation decoupling. Notably, since binding and routing spaces only require lightweight networks, OmniBind is extremely training-efficient. Extensive experiments demonstrate the versatility and superiority of OmniBind as an omni representation model, highlighting its great potential for diverse applications, such as any-query and composable multimodal understanding.
From Tokens to Words: On the Inner Lexicon of LLMs
Authors: Guy Kaplan; Matanel Oren; Yuval Reif; Roy Schwartz
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Natural language is composed of words, but modern large language models (LLMs) process sub-words as input. A natural question raised by this discrepancy is whether LLMs encode words internally, and if so how. We present evidence that LLMs engage in an intrinsic detokenization process, where subword sequences are combined into coherent whole-word representations at their last token. Our experiments show that this process primarily takes place within the early and middle layers of the model. We further demonstrate its robustness to arbitrary splits (e.g., “cats” to “ca” and “ts”), typos, and importantly—to out-of-vocabulary words: when feeding the last token internal representations of such words to the model as input, it can “understand” them as the complete word despite never seeing such representations as input during training. Our findings suggest that LLMs maintain a latent vocabulary beyond the tokenizer’s scope. These insights provide a practical, finetuning-free application for expanding the vocabulary of pre-trained models. By enabling the addition of new vocabulary words, we reduce input length and inference iterations, which reduces both space and model latency, with little to no loss in model accuracy.
GLoRa: A Benchmark to Evaluate the Ability to Learn Long-Range Dependencies in Graphs
Authors: Dongzhuoran Zhou; Evgeny Kharlamov; Egor V. Kostylev
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Learning on graphs is one of the most active research topics in machine learning (ML). Among the key challenges in this field, effectively learning long-range dependencies in graphs has been particularly difficult. It has been observed that, in practice, the performance of many ML approaches, including various types of graph neural networks (GNNs), degrades significantly when the learning task involves long-range dependencies—that is, when the answer is determined by the presence of a certain path of significant length in the graph. This issue has been attributed to several phenomena, including over-smoothing, over-squashing, and vanishing gradient. A number of solutions have been proposed to mitigate these causes. However, evaluation of these solutions is currently challenging because existing benchmarks do not effectively test systems for their ability to learn tasks based on long-range dependencies in a transparent manner. In this paper, we introduce GLoRa, a synthetic benchmark that allows testing of systems for this ability in a systematic way. We then evaluate state-of-the-art systems using GLoRa and conclude that none of them can confidently claim to learn long-range dependencies well. We also observe that this weak performance cannot be attributed to any of the three causes, highlighting the need for further investigation.
B-STaR: Monitoring and Balancing Exploration and Exploitation in Self-Taught Reasoners
Authors: Weihao Zeng; Yuzhen Huang; Lulu Zhao; Yijun Wang; Zifei Shan; Junxian He
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: In the absence of extensive human-annotated data for complex reasoning tasks, self-improvement -- where models are trained on their own outputs -- has emerged as a primary method for enhancing performance. Recently, the approach to self-improvement has shifted toward a more dynamic, online fashion through iterative training processes. However, the critical factors underlying the mechanism of these self-improving methods remain poorly understood, such as under what conditions self-improvement is effective, and what are the bottlenecks in the current iterations.
In this work, we identify and propose methods to monitor two pivotal factors in this iterative process: (1) the model's ability to explore and generate high-quality responses among multiple candidates (exploration); and (2) the reliability of external rewards in selecting the best responses from the generated outputs (exploitation).
These factors are inherently moving targets throughout the self-improvement cycles, yet their dynamics are rarely discussed in prior research -- It remains unclear what impedes continual model enhancement after only a few iterations. 
Using mathematical reasoning as a case study, we begin with a quantitative analysis to track the dynamics of exploration and exploitation, discovering that a model's exploratory capabilities rapidly deteriorate over iterations, and the effectiveness of exploiting external rewards diminishes as well due to shifts in distribution from the original policy.
Motivated by these findings, we introduce B-STaR, a Self-Taught Reasoning framework that autonomously adjusts configurations across iterations to Balance exploration and exploitation, thereby optimizing the self-teaching effectiveness based on the current policy model and available rewards.
Our experiments in mathematical reasoning demonstrate that B-STaR not only enhances the model's exploratory capabilities throughout training but also achieves a more effective balance between exploration and exploitation, leading to superior performance. Crucially, this work deconstructs the opaque nature of self-training algorithms, elucidating the interpretable dynamics throughout the process and highlighting current limitations for future research to address.
AdaRankGrad: Adaptive Gradient Rank and Moments for Memory-Efficient LLMs Training and Fine-Tuning
Authors: Yehonathan Refael; Jonathan Svirsky; Boris Shustin; Wasim Huleihel; Ofir Lindenbaum
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Training and fine-tuning large language models (LLMs) come with challenges related to memory and computational requirements due to the increasing size of the model weights and the optimizer states. To tackle these challenges, various techniques have been developed, such as low-rank adaptation (LoRA), which involves introducing a parallel trainable low-rank matrix to the fixed pre-trained weights at each layer. However, these methods often fall short compared to the full-rank weight training approach, as they restrict the parameter search to a low-rank subspace. This limitation can disrupt training dynamics and may require a full-rank warm start to mitigate the impact. 
In this paper, we introduce a new method inspired by a phenomenon we formally prove: as training progresses, the rank of the estimated layer gradients gradually decreases and asymptotically approaches rank one. Leveraging this, our approach involves adaptively reducing the rank of the gradients during Adam optimization steps, using an efficient online-updating low-rank projections rule. We further present a randomized-svd scheme for efficiently finding the projection matrix. 
Our technique enables full-parameter fine-tuning with adaptive low-rank gradient updates, significantly reducing overall memory requirements during training compared to state-of-the-art methods while improving model performance in both pretraining and fine-tuning. Finally, we provide a convergence analysis of our method and demonstrate its merits for training and fine-tuning language and biological foundation models.
ThinkBot: Embodied Instruction Following with Thought Chain Reasoning
Authors: Guanxing Lu; Ziwei Wang; Changliu Liu; Jiwen Lu; Yansong Tang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Embodied Instruction Following (EIF) requires agents to complete human instruction by interacting objects in complicated surrounding environments. Conventional methods directly consider the sparse human instruction to generate action plans for agents, which usually fail to achieve human goals because of the instruction incoherence in action descriptions. On the contrary, we propose ThinkBot that reasons the thought chain in human instruction to recover the missing action descriptions, so that the agent can successfully complete human goals by following the coherent instruction. Specifically, we first design an instruction completer based on large language models to recover the missing actions with interacted objects between consecutive human instruction, where the perceived surrounding environments and the completed sub-goals are considered for instruction completion. Based on the partially observed scene semantic maps, we present an object localizer to infer the position of interacted objects and the related Bayesian uncertainty for close-loop planning. Extensive experiments in the simulated environment show that our ThinkBot outperforms the state-of-the-art EIF methods by a sizable margin in both success rate and execution efficiency. Project page: https://guanxinglu.github.io/thinkbot/.
Understanding Constraint Inference in Safety-Critical Inverse Reinforcement Learning
Authors: Bo Yue; Shufan Wang; Ashish Gaurav; Jian Li; Pascal Poupart; Guiliang Liu
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: In practical applications, the underlying constraint knowledge is often unknown and difficult to specify. To address this issue, recent advances in Inverse Constrained Reinforcement Learning (ICRL) have focused on inferring these constraints from expert demonstrations. However, the ICRL approach typically characterizes constraint learning as a tri-level optimization problem, which is inherently complex due to its interdependent variables and multiple layers of optimization.
Considering these challenges, a critical question arises: *Can we implicitly embed constraint signals into reward functions and effectively solve this problem using a classic reward inference algorithm?* The resulting method, known as Inverse Reward Correction (IRC), merits investigation. In this work, we conduct a theoretical analysis comparing the sample complexities of both solvers. Our findings confirm that the IRC solver achieves lower sample complexity than its ICRL counterpart.
Nevertheless, this reduction in complexity comes at the expense of generalizability. Specifically, in the target environment, the reward correction terms may fail to guarantee the safety of the resulting policy, whereas this issue can be effectively mitigated by transferring the constraints via the ICRL solver. 
Advancing our inquiry, we investigate conditions under which the ICRL solver ensures $\epsilon$-optimality when transferring to new environments. Empirical results across various environments validate our theoretical findings, underscoring the nuanced trade-offs between complexity reduction and generalizability in safety-critical applications.
Few for Many: Tchebycheff Set Scalarization for Many-Objective Optimization
Authors: Xi Lin; Yilu Liu; Xiaoyuan Zhang; Fei Liu; Zhenkun Wang; Qingfu Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Multi-objective optimization can be found in many real-world applications where some conflicting objectives can not be optimized by a single solution. Existing optimization methods often focus on finding a set of Pareto solutions with different optimal trade-offs among the objectives. However, the required number of solutions to well approximate the whole Pareto optimal set could be exponentially large with respect to the number of objectives, which makes these methods unsuitable for handling many optimization objectives. In this work, instead of finding a dense set of Pareto solutions, we propose a novel Tchebycheff set scalarization method to find a few representative solutions (e.g., 5) to cover a large number of objectives (e.g., $>100$) in a collaborative and complementary manner. In this way, each objective can be well addressed by at least one solution in the small solution set. In addition, we further develop a smooth Tchebycheff set scalarization approach for efficient optimization with good theoretical guarantees. Experimental studies on different problems with many optimization objectives demonstrate the effectiveness of our proposed method.
Forget the Data and Fine-Tuning! Just Fold the Network to Compress
Authors: Dong Wang; Haris Šikić; Lothar Thiele; Olga Saukh
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: We introduce model folding, a novel data-free model compression technique that merges structurally similar neurons across layers, significantly reducing the model size without the need for fine-tuning or access to training data. Unlike existing methods, model folding preserves data statistics during compression by leveraging k-means clustering, and using novel data-free techniques to prevent variance collapse or explosion. Our theoretical framework and experiments across standard benchmarks, including ResNet18 and LLaMA-7B, demonstrate that model folding achieves comparable performance to data-driven compression techniques and outperforms recently proposed data-free methods, especially at high sparsity levels. This approach is particularly effective for compressing large-scale models, making it suitable for deployment in resource-constrained environments.
HeadMap: Locating and Enhancing Knowledge Circuits in LLMs
Authors: Xuehao Wang; Liyuan Wang; Binghuai Lin; Yu Zhang
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Large language models (LLMs), through pretraining on extensive corpora, encompass rich semantic knowledge and exhibit the potential for efficient adaptation to diverse downstream tasks. However, the intrinsic mechanisms underlying LLMs remain unexplored, limiting the efficacy of applying these models to downstream tasks. In this paper, we explore the intrinsic mechanisms of LLMs from the perspective of knowledge circuits. Specifically, considering layer dependencies, we propose a layer-conditioned locating algorithm to identify a series of attention heads, which is a knowledge circuit of some tasks. Experiments demonstrate that simply masking a small portion of attention heads in the knowledge circuit can significantly reduce the model's ability to make correct predictions. This suggests that the knowledge flow within the knowledge circuit plays a critical role when the model makes a correct prediction. Inspired by this observation, we propose a novel parameter-efficient fine-tuning method called HeadMap, which maps the activations of these critical heads in the located knowledge circuit to the residual stream by two linear layers, thus enhancing knowledge flow from the knowledge circuit in the residual stream. Extensive experiments conducted on diverse datasets demonstrate the efficiency and efficacy of the proposed method. Our code is available at https://github.com/XuehaoWangFi/HeadMap.
Optimization by Parallel Quasi-Quantum Annealing with Gradient-Based Sampling
Authors: Yuma Ichikawa; Yamato Arai
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: Learning-based methods have gained attention as general-purpose solvers due to their ability to automatically learn problem-specific heuristics, reducing the need for manually crafted heuristics. However, these methods often face scalability challenges. To address these issues, the improved Sampling algorithm for Combinatorial Optimization (iSCO), using discrete Langevin dynamics, has been proposed, demonstrating better performance than several learning-based solvers. This study proposes a different approach that integrates gradient-based update through continuous relaxation, combined with Quasi-Quantum Annealing (QQA). QQA smoothly transitions the objective function, starting from a simple convex function, minimized at half-integral values, to the original objective function, where the relaxed variables are minimized only in the discrete space. Furthermore, we incorporate parallel run communication leveraging GPUs to enhance exploration capabilities and accelerate convergence. Numerical experiments demonstrate that our method is a competitive general-purpose solver, achieving performance comparable to iSCO and learning-based solvers across various benchmark problems. Notably, our method exhibits superior speed-quality trade-offs for large-scale instances compared to iSCO, learning-based solvers, commercial solvers, and specialized algorithms.
Guaranteed Generation from Large Language Models
Authors: Minbeom Kim; Thibaut Thonet; Jos Rozen; Hwaran Lee; Kyomin Jung; Marc Dymetman
Venue: ICLR 2025 (ICLR 2025 Poster)

Abstract: As large language models (LLMs) are increasingly used across various applications, there is a growing need to control text generation to satisfy specific constraints or requirements. This raises a crucial question: Is it possible to guarantee strict constraint satisfaction in generated outputs while preserving the distribution of the original model as much as possible? We first define the ideal distribution — the one closest to the original model, which also always satisfies the expressed constraint — as the ultimate goal of guaranteed generation. We then state a fundamental limitation, namely that it is impossible to reach that goal through autoregressive training alone. This motivates the necessity of combining training-time and inference-time methods to enforce such guarantees. Based on this insight, we propose GUARD, a simple yet effective approach that combines an autoregressive proposal distribution with rejection sampling. Through GUARD’s theoretical properties, we show how controlling the KL divergence between a specific proposal and the target ideal distribution simultaneously optimizes inference speed and distributional closeness. To validate these theoretical concepts, we conduct extensive experiments on two text generation settings with hard-to-satisfy constraints: a lexical constraint scenario and a sentiment reversal scenario. These experiments show that GUARD achieves perfect constraint satisfaction while almost preserving the ideal distribution with highly improved inference efficiency. GUARD provides a principled approach to enforcing strict guarantees for LLMs without compromising their generative capabilities.