ICLR 2025 Papers

We introduce the GEM (Generative Estimator for Mutual Information), an evaluation metric for assessing language generation by large language models (LLMs), particularly in generating informative judgments, without the need for a gold standard reference. GEM broadens the scenarios where we can benchmark LLM generation performance-from traditional ones, like machine translation and summarization, where gold standard references are readily available, to subjective tasks without clear gold standards, such as academic peer review. GEM uses a generative model to estimate mutual information between candidate and reference responses, without requiring the reference to be a gold standard. In experiments on two human-annotated datasets, GEM demonstrates competitive correlations with human scores compared to the state-of-the-art GPT-4o Examiner, and outperforms all other baselines. Additionally, GEM is more robust against strategic manipulation, such as rephrasing or elongation, which can artificially inflate scores under a GPT-4o Examiner. We also present GRE-bench (Generating Review Evaluation Benchmark) which evaluates LLMs based on how well they can generate high-quality peer reviews for academic research papers. Because GRE-bench is based upon GEM, it inherits its robustness properties. Additionally, GRE-bench circumvents data contamination problems (or data leakage) by using the continuous influx of new open-access research papers and peer reviews each year. We show GRE-bench results of various popular LLMs on their peer review capabilities using the ICLR2023 dataset.

Partial graph matching extends traditional graph matching by allowing some nodes to remain unmatched, enabling applications in more complex scenarios. However, this flexibility introduces additional complexity, as both the subset of nodes to match and the optimal mapping must be determined. While recent studies have explored deep learning techniques for partial graph matching, a significant limitation remains: the absence of an optimization objective that fully captures the problem’s intrinsic nature while enabling efficient solutions. In this paper, we propose a novel optimization framework for partial graph matching, inspired by optimal partial transport. Our approach formulates an objective that enables partial assignments while incorporating matching biases, using weighted total variation as the divergence function to guarantee optimal partial assignments. Our method can achieve efficient, exact solutions within cubic worst case time complexity. Our contributions are threefold: (i) we introduce a novel optimization objective that balances matched and unmatched nodes; (ii) we establish a connection between partial graph matching and linear sum assignment problem, enabling efficient solutions; (iii) we propose a deep graph matching architecture with a novel partial matching loss, providing an end-to-end solution. The empirical evaluations on standard graph matching benchmarks demonstrate the efficacy of the proposed approach.

Scaling laws offer valuable insights into the design of time series foundation models (TSFMs). However, previous research has largely focused on the scaling laws of TSFMs for in-distribution (ID) data, leaving their out-of-distribution (OOD) scaling behavior and the influence of model architectures less explored. In this work, we examine two common TSFM architectures—encoder-only and decoder-only Transformers—and investigate their scaling behavior on both ID and OOD data. These models are trained and evaluated across varying parameter counts, compute budgets, and dataset sizes. Our experiments reveal that the log-likelihood loss of TSFMs exhibits similar scaling behavior in both OOD and ID settings. We further compare the scaling properties across different architectures, incorporating two state-of-the-art TSFMs as case studies, showing that model architecture plays a significant role in scaling. The encoder-only Transformers demonstrate better scalability than the decoder-only Transformers, while the architectural enhancements in the two advanced TSFMs primarily improve ID performance but reduce OOD scalability. While scaling up TSFMs is expected to drive performance breakthroughs, the lack of a comprehensive understanding of TSFM scaling laws has hindered the development of a robust framework to guide model scaling. We fill this gap in this work by synthesizing our findings and providing practical guidelines for designing and scaling larger TSFMs with enhanced model capabilities.

Amortized simulation-based inference (SBI) methods train neural networks on simulated data to perform Bayesian inference. While this strategy avoids the need for tractable likelihoods, it often requires a large number of simulations and has been challenging to scale to time series data. Scientific simulators frequently emulate real-world dynamics through thousands of single-state transitions over time. We propose an SBI approach that can exploit such Markovian simulators by locally identifying parameters consistent with individual state transitions. We then compose these local results to obtain a posterior over parameters that align with the entire time series observation. We focus on applying this approach to neural posterior score estimation but also show how it can be applied, e.g., to neural likelihood (ratio) estimation. We demonstrate that our approach is more simulation-efficient than directly estimating the global posterior on several synthetic benchmark tasks and simulators used in ecology and epidemiology. Finally, we validate scalability and simulation efficiency of our approach by applying it to a high-dimensional Kolmogorov flow simulator with around one million data dimensions.

The widespread adoption of large language models (LLMs) has raised concerns about their safety and reliability, particularly regarding their vulnerability to adversarial attacks. In this paper, we propose a new perspective that attributes this vulnerability to reward misspecification during the alignment process. This misspecification occurs when the reward function fails to accurately capture the intended behavior, leading to misaligned model outputs. We introduce a metric ReGap to quantify the extent of reward misspecification and demonstrate its effectiveness and robustness in detecting harmful backdoor prompts. Building upon these insights, we present ReMiss, a system for automated red teaming that generates adversarial prompts in a reward-misspecified space. ReMiss achieves state-of-the-art attack success rates on the AdvBench benchmark against various target aligned LLMs while preserving the human readability of the generated prompts. Furthermore, these attacks on open-source models demonstrate high transferability to closed-source models like GPT-4o and out-of-distribution tasks from HarmBench. Detailed analysis highlights the unique advantages of the proposed reward misspecification objective compared to previous methods, offering new insights for improving LLM safety and robustness.

This paper systematically explores neural functional networks (NFN) for transformer architectures. NFN are specialized neural networks that treat the weights, gradients, or sparsity patterns of a deep neural network (DNN) as input data and have proven valuable for tasks such as learnable optimizers, implicit data representations, and weight editing. While NFN have been extensively developed for MLP and CNN, no prior work has addressed their design for transformers, despite the importance of transformers in modern deep learning. This paper aims to address this gap by providing a systematic study of NFN for transformers. We first determine the maximal symmetric group of the weights in a multi-head attention module as well as a necessary and sufficient condition under which two sets of hyperparameters of the multi-head attention module define the same function. We then define the weight space of transformer architectures and its associated group action, which leads to the design principles for NFN in transformers. Based on these, we introduce Transformer-NFN, an NFN that is equivariant under this group action. Additionally, we release a dataset of more than 125,000 Transformers model checkpoints trained on two datasets with two different tasks, providing a benchmark for evaluating Transformer-NFN and encouraging further research on transformer training and performance.

Large Language Models (LLMs) are computationally intensive, particularly during inference. Neuron-adaptive techniques, which selectively activate neurons in Multi-Layer Perceptron (MLP) layers, offer some speedups but suffer from limitations in modern Transformers. These include reliance on sparse activations, incompatibility with attention layers, and the use of costly neuron masking techniques. To address these issues, we propose the Adaptive Rank Allocation framework and introduce the Rank and Neuron Allocator (RaNA) adapter. RaNA adapters leverage rank adapters, which operate on linear layers by applying both low-rank matrix decompositions and adaptive masking to efficiently allocate compute without depending on activation sparsity. This enables RaNA to be generally applied to MLPs and linear components of attention modules, while eliminating the need for expensive maskers found in neuron-adaptive methods. Notably, when compared to neuron adapters, RaNA improves perplexity by up to 7 points and increases accuracy by up to 8 percentage-points when reducing FLOPs by $\sim$44\% in state-of-the-art Transformer architectures. These results position RaNA as a robust solution for improving inference efficiency in modern Transformer architectures.

Large language models (LLMs) have been shown to face hallucination issues due to the data they trained on often containing human bias; whether this is reflected in the decision-making process of LLM agents remains under-explored. As LLM Agents are increasingly employed in intricate social environments, a pressing and natural question emerges: Can we utilize LLM Agents' systematic hallucinations to mirror human cognitive biases, thus exhibiting irrational social intelligence? In this paper, we probe the irrational behavior among contemporary LLM agents by melding practical social science experiments with theoretical insights. Specifically, we propose CogMir, an open-ended Multi-LLM Agents framework that utilizes hallucination properties to assess and enhance LLM Agents’ social intelligence through cognitive biases. Experimental results on CogMir subsets show that LLM Agents and humans exhibit high consistency in irrational and prosocial decision-making under uncertain conditions, underscoring the prosociality of LLM Agents as social entities and highlighting the significance of hallucination properties. Additionally, CogMir framework demonstrates its potential as a valuable platform for encouraging more research into the social intelligence of LLM Agents.

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.

Large Language Models (LLMs) have transformed natural language processing, but face significant challenges in widespread deployment due to their high runtime cost. In this paper, we introduce SeedLM, a novel post-training compression method that uses seeds of a pseudo-random generator to encode and compress model weights. Specifically, for each block of weights, we find a seed that is fed into a Linear Feedback Shift Register (LFSR) during inference to efficiently generate a random matrix. This matrix is then linearly combined with compressed coefficients to reconstruct the weight block. SeedLM reduces memory access and leverages idle compute cycles during inference, effectively speeding up memory-bound tasks by trading compute for fewer memory accesses. Unlike state-of-the-art methods that rely on calibration data, our approach is data-free and generalizes well across diverse tasks. Our experiments with Llama3 70B, which is particularly challenging, show zero-shot accuracy retention at 4- and 3-bit compression to be on par with or better than state-of-the-art methods, while maintaining performance comparable to FP16 baselines. Additionally, FPGA-based tests demonstrate that 4-bit SeedLM, as model size increases, approaches a 4x speed-up over an FP16 Llama 2/3 baseline.

Foundation models, such as large language models, have achieved remarkable success in natural language processing and are evolving into models capable of handling multiple modalities. Listening ability, in particular, is crucial for many applications, leading to research on building speech foundation models. However, the high computational cost of these large models presents a significant challenge for real-world applications. Although substantial efforts have been made to reduce computational costs, such as through pruning techniques, the majority of these approaches are applied primarily during the training phase for specific downstream tasks. In this study, we hypothesize that optimal pruned networks may vary based on contextual factors such as speaker characteristics, languages, and tasks. To address this, we propose a dynamic pruning technique that adapts to these contexts during inference without altering the underlying model. We demonstrated that we could successfully reduce inference time by approximately 30\% while maintaining accuracy in multilingual/multi-task scenarios. We also found that the obtained pruned structure offers meaningful interpretations based on the context, e.g., task-related information emerging as the dominant factor for efficient pruning.

Momentum-based optimizers are widely adopted for training neural networks. However, the optimal selection of momentum coefficients remains elusive. This uncertainty impedes a clear understanding of the role of momentum in stochastic gradient methods. In this paper, we present a frequency domain analysis framework that interprets the momentum method as a time-variant filter for gradients, where adjustments to momentum coefficients modify the filter characteristics. Our experiments support this perspective and provide a deeper understanding of the mechanism involved. Moreover, our analysis reveals the following significant findings: high-frequency gradient components are undesired in the late stages of training; preserving the original gradient in the early stages, and gradually amplifying low-frequency gradient components during training both enhance performance. Based on these insights, we propose Frequency Stochastic Gradient Descent with Momentum (FSGDM), a heuristic optimizer that dynamically adjusts the momentum filtering characteristic with an empirically effective dynamic magnitude response. Experimental results demonstrate the superiority of FSGDM over conventional momentum optimizers.

The in-context learning (ICL) capability of large language models (LLMs) enables them to perform challenging tasks using provided demonstrations. However, ICL is highly sensitive to the ordering of demonstrations, leading to instability in predictions. This paper shows that this vulnerability can be exploited to design a natural attack—difficult for model providers to detect—that achieves nearly 80% success rate on LLaMA-3 by simply permuting the demonstrations. Existing mitigation methods primarily rely on post-processing and fail to enhance the model's inherent robustness to input permutations, raising concerns about safety and reliability of LLMs. To address this issue, we propose Permutation-resilient learning (PEARL), a novel framework based on distributionally robust optimization (DRO), which optimizes model performance against the worst-case input permutation. Specifically, PEARL consists of a permutation-proposal network (P-Net) and the LLM. The P-Net generates the most challenging permutations by treating it as an optimal transport problem, which is solved using an entropy-constrained Sinkhorn algorithm. Through minimax optimization, the P-Net and the LLM iteratively optimize against each other, progressively improving the LLM's robustness. Experiments on synthetic pre-training and real-world instruction tuning tasks demonstrate that PEARL effectively mitigates permutation attacks and enhances performance. Notably, despite being trained on fewer shots and shorter contexts, PEARL achieves performance gains of up to 40% when scaled to many-shot and long-context scenarios, highlighting its efficiency and generalization capabilities.

Differentially private diffusion models (DPDMs) harness the remarkable generative capabilities of diffusion models while enforcing differential privacy (DP) for sensitive data. However, existing DPDM training approaches often suffer from significant utility loss, large memory footprint, and expensive inference cost, impeding their practical uses. To overcome such limitations, we present RAPID: Retrieval Augmented PrIvate Diffusion model, a novel approach that integrates retrieval augmented generation (RAG) into DPDM training. Specifically, RAPID leverages available public data to build a knowledge base of sample trajectories; when training the diffusion model on private data, RAPID computes the early sampling steps as queries, retrieves similar trajectories from the knowledge base as surrogates, and focuses on training the later sampling steps in a differentially private manner. Extensive evaluation using benchmark datasets and models demonstrates that, with the same privacy guarantee, RAPID significantly outperforms state-of-the-art approaches by large margins in generative quality, memory footprint, and inference cost, suggesting that retrieval-augmented DP training represents a promising direction for developing future privacy-preserving generative models. The code is available at: https://github.com/TanqiuJiang/RAPID

We study the problem of computing the privacy parameters for DP machine learning when using privacy amplification via random batching and noise correlated across rounds via a correlation matrix $\textbf{C}$ (i.e., the matrix mechanism). Past work on this problem either only applied to banded $\textbf{C}$, or gave loose privacy parameters. In this work, we give a framework for computing near-exact privacy parameters for any lower-triangular, non-negative $\textbf{C}$. Our framework allows us to optimize the correlation matrix $\textbf{C}$ while accounting for amplification, whereas past work could not. Empirically, we show this lets us achieve smaller RMSE on prefix sums than the previous state-of-the-art (SOTA). We also show that we can improve on the SOTA performance on deep learning tasks. Our two main technical tools are (i) using Monte Carlo accounting to bypass composition, which was the main technical challenge for past work, and (ii) a ``balls-in-bins'' batching scheme that enables easy privacy analysis and is closer to practical random batching than Poisson sampling.

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.

Stochastic Variance Reduced Gradient (SVRG), introduced by Johnson & Zhang (2013), is a theoretically compelling optimization method. However, as Defazio & Bottou (2019) highlight, its effectiveness in deep learning is yet to be proven. In this work, we demonstrate the potential of SVRG in optimizing real-world neural networks. Our empirical analysis finds that, for deeper neural networks, the strength of the variance reduction term in SVRG should be smaller and decrease as training progresses. Inspired by this, we introduce a multiplicative coefficient $\alpha$ to control the strength and adjust it through a linear decay schedule. We name our method $\alpha$-SVRG. Our results show $\alpha$-SVRG better optimizes models, consistently reducing training loss compared to the baseline and standard SVRG across various model architectures and multiple image classification datasets. We hope our findings encourage further exploration into variance reduction techniques in deep learning. Code is available at github.com/davidyyd/alpha-SVRG.

Dexterous hands exhibit significant potential for complex real-world grasping tasks. While recent studies have primarily focused on learning policies for specific robotic hands, the development of a universal policy that controls diverse dexterous hands remains largely unexplored. In this work, we study the learning of cross-embodiment dexterous grasping policies using reinforcement learning (RL). Inspired by the capability of human hands to control various dexterous hands through teleoperation, we propose a universal action space based on the human hand's eigengrasps. The policy outputs eigengrasp actions that are then converted into specific joint actions for each robot hand through a retargeting mapping. We simplify the robot hand's proprioception to include only the positions of fingertips and the palm, offering a unified observation space across different robot hands. Our approach demonstrates an 80\% success rate in grasping objects from the YCB dataset across four distinct embodiments using a single vision-based policy. Additionally, our policy exhibits zero-shot generalization to two previously unseen embodiments and significant improvement in efficient finetuning. For further details and videos, visit our project page (https://sites.google.com/view/crossdex).

Real-world sequential decision-making tasks often require balancing trade-offs between multiple conflicting objectives, making Multi-Objective Reinforcement Learning (MORL) an increasingly prominent field of research. Despite recent advances, existing MORL literature has narrowly focused on performance within static environments, neglecting the importance of generalizing across diverse settings. Conversely, existing research on generalization in RL has always assumed scalar rewards, overlooking the inherent multi-objectivity of real-world problems. Generalization in the multi-objective context is fundamentally more challenging, as it requires learning a Pareto set of policies addressing varying preferences across multiple objectives. In this paper, we formalize the concept of generalization in MORL and how it can be evaluated. We then contribute a novel benchmark featuring diverse multi-objective domains with parameterized environment configurations to facilitate future studies in this area. Our baseline evaluations of state-of-the-art MORL algorithms on this benchmark reveals limited generalization capabilities, suggesting significant room for improvement. Our empirical findings also expose limitations in the expressivity of scalar rewards, emphasizing the need for multi-objective specifications to achieve effective generalization. We further analyzed the algorithmic complexities within current MORL approaches that could impede the transfer in performance from the single- to multiple-environment settings. This work fills a critical gap and lays the groundwork for future research that brings together two key areas in reinforcement learning: solving multi-objective decision-making problems and generalizing across diverse environments. We make our code available at [https://github.com/JaydenTeoh/MORL-Generalization](https://github.com/JaydenTeoh/MORL-Generalization).