OpenRaiser/Intern-Atlas huggingface dataset:
Navigating the Social Welfare Frontier: Portfolios for Multi-objective Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

In many real-world applications of reinforcement learning (RL), deployed policies have varied impacts on different stakeholders, creating challenges in reaching consensus on how to effectively aggregate their preferences. Generalized $p$-means form a widely used class of social welfare functions for this purpose, with broad applications in fair resource allocation, AI alignment, and decision-making. This class includes well-known welfare functions such as Egalitarian, Nash, and Utilitarian welfare. However, selecting the appropriate social welfare function is challenging for decision-makers, as the structure and outcomes of optimal policies can be highly sensitive to the choice of $p$. To address this challenge, we study the concept of an $α$-approximate portfolio in RL, a set of policies that are approximately optimal across the family of generalized $p$-means for all $p \in [-\infty, 1]$. We propose algorithms to compute such portfolios and provide theoretical guarantees on the trade-offs among approximation factor, portfolio size, and computational efficiency. Experimental results on synthetic and real-world datasets demonstrate the effectiveness of our approach in summarizing the policy space induced by varying $p$ values, empowering decision-makers to navigate this landscape more effectively.
Task-Aware Virtual Training: Enhancing Generalization in Meta-Reinforcement Learning for Out-of-Distribution Tasks
Venue: Conference ICML 2025
Year: 2025

Meta reinforcement learning aims to develop policies that generalize to unseen tasks sampled from a task distribution. While context-based meta-RL methods improve task representation using task latents, they often struggle with out-of-distribution (OOD) tasks. To address this, we propose Task-Aware Virtual Training (TAVT), a novel algorithm that accurately captures task characteristics for both training and OOD scenarios using metric-based representation learning. Our method successfully preserves task characteristics in virtual tasks and employs a state regularization technique to mitigate overestimation errors in state-varying environments. Numerical results demonstrate that TAVT significantly enhances generalization to OOD tasks across various MuJoCo and MetaWorld environments. Our code is available at https://github.com/JM-Kim-94/tavt.git.
Penalizing Infeasible Actions and Reward Scaling in Reinforcement Learning with Offline Data
Venue: Conference ICML 2025
Year: 2025

Reinforcement learning with offline data suffers from Q-value extrapolation errors. To address this issue, we first demonstrate that linear extrapolation of the Q-function beyond the data range is particularly problematic. To mitigate this, we propose guiding the gradual decrease of Q-values outside the data range, which is achieved through reward scaling with layer normalization (RS-LN) and a penalization mechanism for infeasible actions (PA). By combining RS-LN and PA, we develop a new algorithm called PARS. We evaluate PARS across a range of tasks, demonstrating superior performance compared to state-of-the-art algorithms in both offline training and online fine-tuning on the D4RL benchmark, with notable success in the challenging AntMaze Ultra task.
Train for the Worst, Plan for the Best: Understanding Token Ordering in Masked Diffusions
Venue: Conference ICML 2025
Year: 2025

In recent years, masked diffusion models (MDMs) have emerged as a promising alternative approach for generative modeling over discrete domains. Compared to autoregressive models (ARMs), MDMs trade off complexity at training time with flexibility at inference time. At training time, they must learn to solve an exponentially large number of infilling problems, but at inference time, they can decode tokens in essentially arbitrary order. In this work, we closely examine these two competing effects. On the training front, we theoretically and empirically demonstrate that MDMs indeed train on computationally intractable subproblems compared to their autoregressive counterparts. On the inference front, we show that a suitable strategy for adaptively choosing the token decoding order significantly enhances the capabilities of MDMs, allowing them to sidestep hard subproblems. On logic puzzles like Sudoku, we show that adaptive inference can boost solving accuracy in pretrained MDMs from $<7$% to $\approx 90$%, even outperforming ARMs with $7\times$ as many parameters and that were explicitly trained via teacher forcing to learn the right order of decoding.
Metastable Dynamics of Chain-of-Thought Reasoning: Provable Benefits of Search, RL and Distillation
Venue: Conference ICML 2025
Year: 2025

A key paradigm to improve the reasoning capabilities of large language models (LLMs) is to allocate more inference-time compute to search against a verifier or reward model. This process can then be utilized to refine the pretrained model or distill its reasoning patterns into more efficient models. In this paper, we study inference-time compute by viewing chain-of-thought (CoT) generation as a metastable Markov process: easy reasoning steps (e.g., algebraic manipulations) form densely connected clusters, while hard reasoning steps (e.g., applying a relevant theorem) create sparse, low-probability edges between clusters, leading to phase transitions at longer timescales. Under this framework, we prove that implementing a search protocol that rewards sparse edges improves CoT by decreasing the expected number of steps to reach different clusters. In contrast, we establish a limit on reasoning capability when the model is restricted to local information of the pretrained graph. We also show that the information gained by search can be utilized to obtain a better reasoning model: (1) the pretrained model can be directly finetuned to favor sparse edges via policy gradient methods, and moreover (2) a compressed metastable representation of the reasoning dynamics can be distilled into a smaller, more efficient model.
Improving Out-of-Distribution Detection with Markov Logic Networks
Venue: Conference ICML 2025
Year: 2025

Out-of-distribution (OOD) detection is essential for ensuring the reliability of deep learning models operating in open-world scenarios. Current OOD detectors mainly rely on statistical models to identify unusual patterns in the latent representations of a deep neural network. This work proposes to augment existing OOD detectors with probabilistic reasoning, utilizing Markov logic networks (MLNs). MLNs connect first-order logic with probabilistic reasoning to assign probabilities to inputs based on weighted logical constraints defined over human-understandable concepts, which offers improved explainability. Through extensive experiments on multiple datasets, we demonstrate that MLNs can significantly enhance the performance of a wide range of existing OOD detectors while maintaining computational efficiency. Furthermore, we introduce a simple algorithm for learning logical constraints for OOD detection from a dataset and showcase its effectiveness.
Shielded Diffusion: Generating Novel and Diverse Images using Sparse Repellency
Venue: Conference ICML 2025
Year: 2025

The adoption of text-to-image diffusion models raises concerns over reliability, drawing scrutiny under the lens of various metrics like calibration, fairness, or compute efficiency. We focus in this work on two issues that arise when deploying these models: a lack of diversity when prompting images, and a tendency to recreate images from the training set. To solve both problems, we propose a method that coaxes the sampled trajectories of pretrained diffusion models to land on images that fall outside of a reference set. We achieve this by adding repellency terms to the diffusion SDE throughout the generation trajectory, which are triggered whenever the path is expected to land too closely to an image in the shielded reference set. Our method is sparse in the sense that these repellency terms are zero and inactive most of the time, and even more so towards the end of the generation trajectory. Our method, named SPELL for sparse repellency, can be used either with a static reference set that contains protected images, or dynamically, by updating the set at each timestep with the expected images concurrently generated within a batch, and with the images of previously generated batches. We show that adding SPELL to popular diffusion models improves their diversity while impacting their FID only marginally, and performs comparatively better than other recent training-free diversity methods. We also demonstrate how SPELL can ensure a shielded generation away from a very large set of protected images by considering all 1.2M images from ImageNet as the protected set.
Decision Theoretic Foundations for Conformal Prediction: Optimal Uncertainty Quantification for Risk-Averse Agents
Venue: Conference ICML 2025
Year: 2025

A fundamental question in data-driven decision making is how to quantify the uncertainty of predictions in ways that can usefully inform downstream action. This interface between prediction uncertainty and decision-making is especially important in risk-sensitive domains, such as medicine. In this paper, we develop decision-theoretic foundations that connect uncertainty quantification using prediction sets with risk-averse decision-making. Specifically, we answer three fundamental questions: (1) What is the correct notion of uncertainty quantification for risk-averse decision makers? We prove that prediction sets are optimal for decision makers who wish to optimize their value at risk. (2) What is the optimal policy that a risk averse decision maker should use to map prediction sets to actions? We show that a simple max-min decision policy is optimal for risk-averse decision makers. Finally, (3) How can we derive prediction sets that are optimal for such decision makers? We provide an exact characterization in the population regime and a distribution free finite-sample construction. Answering these questions naturally leads to an algorithm, Risk-Averse Calibration (RAC), which follows a provably optimal design for deriving action policies from predictions. RAC is designed to be both practical-capable of leveraging the quality of predictions in a black-box manner to enhance downstream utility-and safe-adhering to a user-defined risk threshold and optimizing the corresponding risk quantile of the user's downstream utility. Finally, we experimentally demonstrate the significant advantages of RAC in applications such as medical diagnosis and recommendation systems. Specifically, we show that RAC achieves a substantially improved trade-off between safety and utility, offering higher utility compared to existing methods while maintaining the safety guarantee.
Policy Design for Two-sided Platforms with Participation Dynamics
Venue: Conference ICML 2025
Year: 2025

In two-sided platforms (e.g., video streaming or e-commerce), viewers and providers engage in interactive dynamics: viewers benefit from increases in provider populations, while providers benefit from increases in viewer population. Despite the importance of such "population effects" on long-term platform health, recommendation policies do not generally take the participation dynamics into account. This paper thus studies the dynamics and recommender policy design on two-sided platforms under the population effects for the first time. Our control- and game-theoretic findings warn against the use of the standard "myopic-greedy" policy and shed light on the importance of provider-side considerations (i.e., effectively distributing exposure among provider groups) to improve social welfare via population growth. We also present a simple algorithm to optimize long-term social welfare by taking the population effects into account, and demonstrate its effectiveness in synthetic and real-data experiments. Our experiment code is available at https://github.com/sdean-group/dynamics-two-sided-market.
Fleet of Agents: Coordinated Problem Solving with Large Language Models
Venue: Conference ICML 2025
Year: 2025

While numerous frameworks have been developed to enhance the reasoning abilities of large language models (LLMs), there is a scarcity of methods that effectively balance the trade-off between cost and quality. In this paper, we introduce Fleet of Agents (FoA), a novel and intuitive yet principled framework utilizing LLMs as agents to navigate through dynamic tree searches, employing a genetic-type particle filtering approach. FoA spawns a multitude of agents, each exploring the search space autonomously, followed by a selection phase where resampling based on a heuristic value function optimizes the balance between exploration and exploitation. This mechanism enables dynamic branching, adapting the exploration strategy based on discovered solutions. We conduct extensive experiments on three benchmark tasks, ``Game of 24'', ``Mini-Crosswords'', and ``WebShop'', utilizing four different LLMs, ``GPT-3.5'', ``GPT-4'', ``LLaMA3.2-11B'', and ``LLaMA3.2-90B''. On average across all tasks and LLMs, FoA obtains a quality improvement of ~5% while requiring only ~40% of the cost of previous SOTA methods. Notably, our analyses reveal that (1) FoA achieves the best cost-quality trade-off among all benchmarked methods and (2) FoA + LLaMA3.2-11B surpasses the Llama3.2-90B model. FoA is publicly available at https://github.com/au-clan/FoA.
BAnG: Bidirectional Anchored Generation for Conditional RNA Design
Venue: Conference ICML 2025
Year: 2025

Designing RNA molecules that interact with specific proteins is a critical challenge in experimental and computational biology. Existing computational approaches require a substantial amount of previously known interacting RNA sequences for each specific protein or a detailed knowledge of RNA structure, restricting their utility in practice. To address this limitation, we develop RNA-BAnG, a deep learning-based model designed to generate RNA sequences for protein interactions without these requirements. Central to our approach is a novel generative method, Bidirectional Anchored Generation (BAnG), which leverages the observation that protein-binding RNA sequences often contain functional binding motifs embedded within broader sequence contexts. We first validate our method on generic synthetic tasks involving similar localized motifs to those appearing in RNAs, demonstrating its benefits over existing generative approaches. We then evaluate our model on biological sequences, showing its effectiveness for conditional RNA sequence design given a binding protein.
Unsupervised Learning for Class Distribution Mismatch
Venue: Conference ICML 2025
Year: 2025

Class distribution mismatch (CDM) refers to the discrepancy between class distributions in training data and target tasks. Previous methods address this by designing classifiers to categorize classes known during training, while grouping unknown or new classes into an "other" category. However, they focus on semi-supervised scenarios and heavily rely on labeled data, limiting their applicability and performance. To address this, we propose Unsupervised Learning for Class Distribution Mismatch (UCDM), which constructs positive-negative pairs from unlabeled data for classifier training. Our approach randomly samples images and uses a diffusion model to add or erase semantic classes, synthesizing diverse training pairs. Additionally, we introduce a confidence-based labeling mechanism that iteratively assigns pseudo-labels to valuable real-world data and incorporates them into the training process. Extensive experiments on three datasets demonstrate UCDM's superiority over previous semi-supervised methods. Specifically, with a 60% mismatch proportion on Tiny-ImageNet dataset, our approach, without relying on labeled data, surpasses OpenMatch (with 40 labels per class) by 35.1%, 63.7%, and 72.5% in classifying known, unknown, and new classes.
DistiLLM-2: A Contrastive Approach Boosts the Distillation of LLMs
Venue: Conference ICML 2025
Year: 2025

Despite the success of distillation in large language models (LLMs), most prior work applies identical loss functions to both teacher- and student-generated data. These strategies overlook the synergy between loss formulations and data types, leading to a suboptimal performance boost in student models. To address this, we propose DistiLLM-2, a contrastive approach that simultaneously increases the likelihood of teacher responses and decreases that of student responses by harnessing this synergy. Our extensive experiments show that DistiLLM-2 not only builds high-performing student models across a wide range of tasks, including instruction-following and code generation, but also supports diverse applications, such as preference alignment and vision-language extensions. These findings highlight the potential of a contrastive approach to enhance the efficacy of LLM distillation by effectively aligning teacher and student models across varied data types.
Preference Learning for AI Alignment: a Causal Perspective
Venue: Conference ICML 2025
Year: 2025

Reward modelling from preference data is a crucial step in aligning large language models (LLMs) with human values, requiring robust generalisation to novel prompt-response pairs. In this work, we propose to frame this problem in a causal paradigm, providing the rich toolbox of causality to identify the persistent challenges, such as causal misidentification, preference heterogeneity, and confounding due to user-specific factors. Inheriting from the literature of causal inference, we identify key assumptions necessary for reliable generalisation and contrast them with common data collection practices. We illustrate failure modes of naive reward models and demonstrate how causally-inspired approaches can improve model robustness. Finally, we outline desiderata for future research and practices, advocating targeted interventions to address inherent limitations of observational data.
Gravity-Bench-v1: A Benchmark on Gravitational Physics Discovery for Agents
Venue: Conference ICML 2025
Year: 2025

Modern science emerged from reasoning over repeatedly-observed planetary motions. We present Gravity-Bench-v1, an environment-based benchmark that challenges AI agents on tasks that parallel this historical development. Gravity-Bench-v1 evaluates agents on the discovery of physics concealed within a dynamic environment, using rigorous gravitational dynamics simulations. Gravity-Bench includes out-of-distribution cases, i.e. with physics that deviates from the real world, to evaluate true scientific generalization capabilities. Agents must plan to collect data within an experimental budget and must perform a dynamic form of data analysis and reasoning to solve tasks efficiently. Our benchmark admits an open-ended space of solutions. Reference solutions for each task are provided to calibrate AI performance against human expertise. Technically at an upper-undergraduate level, our benchmark proves challenging to baseline AI agents. Gravity-Bench-v1 and planned extensions should help map out AI progress towards scientific discovery capabilities.
Exact Upper and Lower Bounds for the Output Distribution of Neural Networks with Random Inputs
Venue: Conference ICML 2025
Year: 2025

We derive exact upper and lower bounds for the cumulative distribution function (cdf) of the output of a neural network (NN) over its entire support subject to noisy (stochastic) inputs. The upper and lower bounds converge to the true cdf over its domain as the resolution increases. Our method applies to any feedforward NN using continuous monotonic piecewise twice continuously differentiable activation functions (e.g., ReLU, tanh and softmax) and convolutional NNs, which were beyond the scope of competing approaches. The novelty and instrumental tool of our approach is to bound general NNs with ReLU NNs. The ReLU NN-based bounds are then used to derive the upper and lower bounds of the cdf of the NN output. Experiments demonstrate that our method delivers guaranteed bounds of the predictive output distribution over its support, thus providing exact error guarantees, in contrast to competing approaches.
Field Matching: an Electrostatic Paradigm to Generate and Transfer Data
Venue: Conference ICML 2025
Year: 2025

We propose Electrostatic Field Matching (EFM), a novel method that is suitable for both generative modeling and distribution transfer tasks. Our approach is inspired by the physics of an electrical capacitor. We place source and target distributions on the capacitor plates and assign them positive and negative charges, respectively. Then we learn the electrostatic field of the capacitor using a neural network approximator. To map the distributions to each other, we start at one plate of the capacitor and move the samples along the learned electrostatic field lines until they reach the other plate. We theoretically justify that this approach provably yields the distribution transfer. In practice, we demonstrate the performance of our EFM in toy and image data experiments. Our code is available at https://github.com/justkolesov/FieldMatching
A Cognac Shot To Forget Bad Memories: Corrective Unlearning for Graph Neural Networks
Venue: Conference ICML 2025
Year: 2025

Graph Neural Networks (GNNs) are increasingly being used for a variety of ML applications on graph data. Because graph data does not follow the independently and identically distributed (i.i.d.) assumption, adversarial manipulations or incorrect data can propagate to other data points through message passing, which deteriorates the model's performance. To allow model developers to remove the adverse effects of manipulated entities from a trained GNN, we study the recently formulated problem of Corrective Unlearning. We find that current graph unlearning methods fail to unlearn the effect of manipulations even when the whole manipulated set is known. We introduce a new graph unlearning method, Cognac, which can unlearn the effect of the manipulation set even when only 5% of it is identified. It recovers most of the performance of a strong oracle with fully corrected training data, even beating retraining from scratch without the deletion set while being 8x more efficient. We hope our work assists GNN developers in mitigating harmful effects caused by issues in real-world data, post-training. Our code is publicly available at https://github.com/cognac-gnn-unlearning/corrective-unlearning-for-gnns
Why Is Spatial Reasoning Hard for VLMs? An Attention Mechanism Perspective on Focus Areas
Venue: Conference ICML 2025
Year: 2025

Large Vision Language Models (VLMs) have long struggled with spatial reasoning tasks. Surprisingly, even simple spatial reasoning tasks, such as recognizing "under" or "behind" relationships between only two objects, pose significant challenges for current VLMs. In this work, we study the spatial reasoning challenge from the lens of mechanistic interpretability, diving into the model's internal states to examine the interactions between image and text tokens. By tracing attention distribution over the image through out intermediate layers, we observe that successful spatial reasoning correlates strongly with the model's ability to align its attention distribution with actual object locations, particularly differing between familiar and unfamiliar spatial relationships. Motivated by these findings, we propose ADAPTVIS based on inference-time confidence scores to sharpen the attention on highly relevant regions when confident, while smoothing and broadening the attention window to consider a wider context when confidence is lower. This training-free decoding method shows significant improvement (e.g., up to a 50 absolute point improvement) on spatial reasoning benchmarks such as WhatsUp and VSR with negligible cost. We make code and data publicly available for research purposes at https://github.com/shiqichen17/AdaptVis.