OpenRaiser/Intern-Atlas huggingface dataset:
Constrained Belief Updates Explain Geometric Structures in Transformer Representations
Venue: Conference ICML 2025
Year: 2025

What computational structures emerge in transformers trained on next-token prediction? In this work, we provide evidence that transformers implement constrained Bayesian belief updating -- a parallelized version of partial Bayesian inference shaped by architectural constraints. We integrate the model-agnostic theory of optimal prediction with mechanistic interpretability to analyze transformers trained on a tractable family of hidden Markov models that generate rich geometric patterns in neural activations. Our primary analysis focuses on single-layer transformers, revealing how the first attention layer implements these constrained updates, with extensions to multi-layer architectures demonstrating how subsequent layers refine these representations. We find that attention carries out an algorithm with a natural interpretation in the probability simplex, and create representations with distinctive geometric structure. We show how both the algorithmic behavior and the underlying geometry of these representations can be theoretically predicted in detail -- including the attention pattern, OV-vectors, and embedding vectors -- by modifying the equations for optimal future token predictions to account for the architectural constraints of attention. Our approach provides a principled lens on how architectural constraints shape the implementation of optimal prediction, revealing why transformers develop specific intermediate geometric structures.
Explanatory Instructions: Towards Unified Vision Tasks Understanding and Zero-shot Generalization
Venue: Conference ICML 2025
Year: 2025

Computer Vision (CV) has yet to fully achieve the zero-shot task generalization observed in Natural Language Processing (NLP), despite following many of the milestones established in NLP, such as large transformer models, extensive pre-training, and the auto-regression paradigm, among others. In this paper, we explore the idea that CV adopts discrete and terminological task definitions (\eg, ``image segmentation''), which may be a key barrier to zero-shot task generalization. Our hypothesis is that without truly understanding previously-seen tasks--due to these terminological definitions--deep models struggle to generalize to novel tasks. To verify this, we introduce Explanatory Instructions, which provide an intuitive way to define CV task objectives through detailed linguistic transformations from input images to outputs. We create a large-scale dataset comprising 12 million ``image input $\to$ explanatory instruction $\to$ output'' triplets, and train an auto-regressive-based vision-language model (AR-based VLM) that takes both images and explanatory instructions as input. By learning to follow these instructions, the AR-based VLM achieves instruction-level zero-shot capabilities for previously-seen tasks and demonstrates strong zero-shot generalization for unseen CV tasks. Code and dataset will be openly available on our GitHub repository.
To Each Metric Its Decoding: Post-Hoc Optimal Decision Rules of Probabilistic Hierarchical Classifiers
Venue: Conference ICML 2025
Year: 2025

Hierarchical classification offers an approach to incorporate the concept of mistake severity by leveraging a structured, labeled hierarchy. However, decoding in such settings frequently relies on heuristic decision rules, which may not align with task-specific evaluation metrics. In this work, we propose a framework for the optimal decoding of an output probability distribution with respect to a target metric. We derive optimal decision rules for increasingly complex prediction settings, providing universal algorithms when candidates are limited to the set of nodes. In the most general case of predicting a subset of nodes, we focus on rules dedicated to the hierarchical $hF_β$ scores, tailored to hierarchical settings. To demonstrate the practical utility of our approach, we conduct extensive empirical evaluations, showcasing the superiority of our proposed optimal strategies, particularly in underdetermined scenarios. These results highlight the potential of our methods to enhance the performance and reliability of hierarchical classifiers in real-world applications. The code is available at https://github.com/RomanPlaud/hierarchical_decision_rules
Avoiding Catastrophe in Online Learning by Asking for Help
Venue: Conference ICML 2025
Year: 2025

Most learning algorithms with formal regret guarantees assume that all mistakes are recoverable and essentially rely on trying all possible behaviors. This approach is problematic when some mistakes are "catastrophic", i.e., irreparable. We propose an online learning problem where the goal is to minimize the chance of catastrophe. Specifically, we assume that the payoff in each round represents the chance of avoiding catastrophe in that round and try to maximize the product of payoffs (the overall chance of avoiding catastrophe) while allowing a limited number of queries to a mentor. We also assume that the agent can transfer knowledge between similar inputs. We first show that in general, any algorithm either queries the mentor at a linear rate or is nearly guaranteed to cause catastrophe. However, in settings where the mentor policy class is learnable in the standard online model, we provide an algorithm whose regret and rate of querying the mentor both approach 0 as the time horizon grows. Although our focus is the product of payoffs, we provide matching bounds for the typical additive regret. Conceptually, if a policy class is learnable in the absence of catastrophic risk, it is learnable in the presence of catastrophic risk if the agent can ask for help.
Position: Causal Machine Learning Requires Rigorous Synthetic Experiments for Broader Adoption
Venue: Conference ICML 2025
Year: 2025

Causal machine learning has the potential to revolutionize decision-making by combining the predictive power of machine learning algorithms with the theory of causal inference. However, these methods remain underutilized by the broader machine learning community, in part because current empirical evaluations do not permit assessment of their reliability and robustness, undermining their practical utility. Specifically, one of the principal criticisms made by the community is the extensive use of synthetic experiments. We argue, on the contrary, that synthetic experiments are essential and necessary to precisely assess and understand the capabilities of causal machine learning methods. To substantiate our position, we critically review the current evaluation practices, spotlight their shortcomings, and propose a set of principles for conducting rigorous empirical analyses with synthetic data. Adopting the proposed principles will enable comprehensive evaluations that build trust in causal machine learning methods, driving their broader adoption and impactful real-world use.
Vintix: Action Model via In-Context Reinforcement Learning
Venue: Conference ICML 2025
Year: 2025

In-Context Reinforcement Learning (ICRL) represents a promising paradigm for developing generalist agents that learn at inference time through trial-and-error interactions, analogous to how large language models adapt contextually, but with a focus on reward maximization. However, the scalability of ICRL beyond toy tasks and single-domain settings remains an open challenge. In this work, we present the first steps toward scaling ICRL by introducing a fixed, cross-domain model capable of learning behaviors through in-context reinforcement learning. Our results demonstrate that Algorithm Distillation, a framework designed to facilitate ICRL, offers a compelling and competitive alternative to expert distillation to construct versatile action models. These findings highlight the potential of ICRL as a scalable approach for generalist decision-making systems. Code released at https://github.com/dunnolab/vintix
Suitability Filter: A Statistical Framework for Classifier Evaluation in Real-World Deployment Settings
Venue: Conference ICML 2025
Year: 2025

Deploying machine learning models in safety-critical domains poses a key challenge: ensuring reliable model performance on downstream user data without access to ground truth labels for direct validation. We propose the suitability filter, a novel framework designed to detect performance deterioration by utilizing suitability signals -- model output features that are sensitive to covariate shifts and indicative of potential prediction errors. The suitability filter evaluates whether classifier accuracy on unlabeled user data shows significant degradation compared to the accuracy measured on the labeled test dataset. Specifically, it ensures that this degradation does not exceed a pre-specified margin, which represents the maximum acceptable drop in accuracy. To achieve reliable performance evaluation, we aggregate suitability signals for both test and user data and compare these empirical distributions using statistical hypothesis testing, thus providing insights into decision uncertainty. Our modular method adapts to various models and domains. Empirical evaluations across different classification tasks demonstrate that the suitability filter reliably detects performance deviations due to covariate shift. This enables proactive mitigation of potential failures in high-stakes applications.
Self-Improving Language Models for Evolutionary Program Synthesis: A Case Study on ARC-AGI
Venue: Conference ICML 2025
Year: 2025

Many program synthesis tasks prove too challenging for even state-of-the-art language models to solve in single attempts. Search-based evolutionary methods offer a promising alternative by exploring solution spaces iteratively, but their effectiveness remain limited by the fixed capabilities of the underlying generative model. We propose SOAR, a method that learns program synthesis by integrating language models into a self-improving evolutionary loop. SOAR alternates between (1) an evolutionary search that uses an LLM to sample and refine candidate solutions, and (2) a hindsight learning phase that converts search attempts into valid problem-solution pairs used to fine-tune the LLM's sampling and refinement capabilities\, -- \,enabling increasingly effective search in subsequent iterations. On the challenging ARC-AGI benchmark, SOAR achieves significant performance gains across model scales and iterations, leveraging positive transfer between the sampling and refinement finetuning tasks. These improvements carry over to test-time adaptation, enabling SOAR to solve 52\% of the public test set. Our code is open-sourced at: https://github.com/flowersteam/SOAR
Self-Consistency Preference Optimization
Venue: Conference ICML 2025
Year: 2025

Self-alignment, whereby models learn to improve themselves without human annotation, is a rapidly growing research area. However, existing techniques often fail to improve complex reasoning tasks due to the difficulty of assigning correct rewards. An orthogonal approach that is known to improve correctness is self-consistency, a method applied at inference time based on multiple sampling in order to find the most consistent answer. In this work, we extend the self-consistency concept to help train models. We thus introduce self-consistency preference optimization (ScPO), which iteratively trains consistent answers to be preferred over inconsistent ones on unsupervised new problems. We show ScPO leads to large improvements over conventional reward model training on reasoning tasks such as GSM8K and MATH, closing the gap with supervised training with gold answers or preferences, and that combining ScPO with standard supervised learning improves results even further. On ZebraLogic, ScPO finetunes Llama-3 8B to be superior to Llama-3 70B, Gemma-2 27B, and Claude-3 Haiku.
DCBM: Data-Efficient Visual Concept Bottleneck Models
Venue: Conference ICML 2025
Year: 2025

Concept Bottleneck Models (CBMs) enhance the interpretability of neural networks by basing predictions on human-understandable concepts. However, current CBMs typically rely on concept sets extracted from large language models or extensive image corpora, limiting their effectiveness in data-sparse scenarios. We propose Data-efficient CBMs (DCBMs), which reduce the need for large sample sizes during concept generation while preserving interpretability. DCBMs define concepts as image regions detected by segmentation or detection foundation models, allowing each image to generate multiple concepts across different granularities. This removes reliance on textual descriptions and large-scale pre-training, making DCBMs applicable for fine-grained classification and out-of-distribution tasks. Attribution analysis using Grad-CAM demonstrates that DCBMs deliver visual concepts that can be localized in test images. By leveraging dataset-specific concepts instead of predefined ones, DCBMs enhance adaptability to new domains.
Graph Inverse Style Transfer for Counterfactual Explainability
Venue: Conference ICML 2025
Year: 2025

Counterfactual explainability seeks to uncover model decisions by identifying minimal changes to the input that alter the predicted outcome. This task becomes particularly challenging for graph data due to preserving structural integrity and semantic meaning. Unlike prior approaches that rely on forward perturbation mechanisms, we introduce Graph Inverse Style Transfer (GIST), the first framework to re-imagine graph counterfactual generation as a backtracking process, leveraging spectral style transfer. By aligning the global structure with the original input spectrum and preserving local content faithfulness, GIST produces valid counterfactuals as interpolations between the input style and counterfactual content. Tested on 8 binary and multi-class graph classification benchmarks, GIST achieves a remarkable +7.6% improvement in the validity of produced counterfactuals and significant gains (+45.5%) in faithfully explaining the true class distribution. Additionally, GIST's backtracking mechanism effectively mitigates overshooting the underlying predictor's decision boundary, minimizing the spectral differences between the input and the counterfactuals. These results challenge traditional forward perturbation methods, offering a novel perspective that advances graph explainability.
WATCH: Adaptive Monitoring for AI Deployments via Weighted-Conformal Martingales
Venue: Conference ICML 2025
Year: 2025

Responsibly deploying artificial intelligence (AI) / machine learning (ML) systems in high-stakes settings arguably requires not only proof of system reliability, but also continual, post-deployment monitoring to quickly detect and address any unsafe behavior. Methods for nonparametric sequential testing -- especially conformal test martingales (CTMs) and anytime-valid inference -- offer promising tools for this monitoring task. However, existing approaches are restricted to monitoring limited hypothesis classes or ``alarm criteria'' (e.g., detecting data shifts that violate certain exchangeability or IID assumptions), do not allow for online adaptation in response to shifts, and/or cannot diagnose the cause of degradation or alarm. In this paper, we address these limitations by proposing a weighted generalization of conformal test martingales (WCTMs), which lay a theoretical foundation for online monitoring for any unexpected changepoints in the data distribution while controlling false-alarms. For practical applications, we propose specific WCTM algorithms that adapt online to mild covariate shifts (in the marginal input distribution), quickly detect harmful shifts, and diagnose those harmful shifts as concept shifts (in the conditional label distribution) or extreme (out-of-support) covariate shifts that cannot be easily adapted to. On real-world datasets, we demonstrate improved performance relative to state-of-the-art baselines.
Clone-Robust AI Alignment
Venue: Conference ICML 2025
Year: 2025

A key challenge in training Large Language Models (LLMs) is properly aligning them with human preferences. Reinforcement Learning with Human Feedback (RLHF) uses pairwise comparisons from human annotators to train reward functions and has emerged as a popular alignment method. However, input datasets in RLHF are not necessarily balanced in the types of questions and answers that are included. Therefore, we want RLHF algorithms to perform well even when the set of alternatives is not uniformly distributed. Drawing on insights from social choice theory, we introduce robustness to approximate clones, a desirable property of RLHF algorithms which requires that adding near-duplicate alternatives does not significantly change the learned reward function. We first demonstrate that the standard RLHF algorithm based on regularized maximum likelihood estimation (MLE) fails to satisfy this property. We then propose the weighted MLE, a new RLHF algorithm that modifies the standard regularized MLE by weighting alternatives based on their similarity to other alternatives. This new algorithm guarantees robustness to approximate clones while preserving desirable theoretical properties.
Sample Efficient Demonstration Selection for In-Context Learning
Venue: Conference ICML 2025
Year: 2025

The in-context learning paradigm with LLMs has been instrumental in advancing a wide range of natural language processing tasks. The selection of few-shot examples (exemplars / demonstration samples) is essential for constructing effective prompts under context-length budget constraints. In this paper, we formulate the exemplar selection task as a top-m best arms identification problem. A key challenge in this setup is the exponentially large number of arms that need to be evaluated to identify the m-best arms. We propose CASE (Challenger Arm Sampling for Exemplar selection), a novel sample-efficient selective exploration strategy that maintains a shortlist of "challenger" arms, which are current candidates for the top-m arms. In each iteration, only one of the arms from this shortlist or the current topm set is pulled, thereby reducing sample complexity and, consequently, the number of LLM evaluations. Furthermore, we model the scores of exemplar subsets (arms) using a parameterized linear scoring function, leading to stochastic linear bandits setting. CASE achieves remarkable efficiency gains of up to 7x speedup in runtime while requiring 7x fewer LLM calls (87% reduction) without sacrificing performance compared to state-of-the-art exemplar selection methods. We release our code and data at https://github.com/kiranpurohit/CASE
SPACE: Your Genomic Profile Predictor is a Powerful DNA Foundation Model
Venue: Conference ICML 2025
Year: 2025

Inspired by the success of unsupervised pre-training paradigms, researchers have applied these approaches to DNA pre-training. However, we argue that these approaches alone yield suboptimal results because pure DNA sequences lack sufficient information, since their functions are regulated by genomic profiles like chromatin accessibility. Here, we demonstrate that supervised training for genomic profile prediction serves as a more effective alternative to pure sequence pre-training. Furthermore, considering the multi-species and multi-profile nature of genomic profile prediction, we introduce our $\textbf{S}$pecies-$\textbf{P}$rofile $\textbf{A}$daptive $\textbf{C}$ollaborative $\textbf{E}$xperts (SPACE) that leverages Mixture of Experts (MoE) to better capture the relationships between DNA sequences across different species and genomic profiles, thereby learning more effective DNA representations. Through extensive experiments across various tasks, our model achieves state-of-the-art performance, establishing that DNA models trained with supervised genomic profiles serve as powerful DNA representation learners. The code is available at https://github.com/ZhuJiwei111/SPACE.
Universal Approximation Theorem of Deep Q-Networks
Venue: Conference ICML 2025
Year: 2025

We establish a continuous-time framework for analyzing Deep Q-Networks (DQNs) via stochastic control and Forward-Backward Stochastic Differential Equations (FBSDEs). Considering a continuous-time Markov Decision Process (MDP) driven by a square-integrable martingale, we analyze DQN approximation properties. We show that DQNs can approximate the optimal Q-function on compact sets with arbitrary accuracy and high probability, leveraging residual network approximation theorems and large deviation bounds for the state-action process. We then analyze the convergence of a general Q-learning algorithm for training DQNs in this setting, adapting stochastic approximation theorems. Our analysis emphasizes the interplay between DQN layer count, time discretization, and the role of viscosity solutions (primarily for the value function $V^*$) in addressing potential non-smoothness of the optimal Q-function. This work bridges deep reinforcement learning and stochastic control, offering insights into DQNs in continuous-time settings, relevant for applications with physical systems or high-frequency data.
On the Out-of-Distribution Generalization of Self-Supervised Learning
Venue: Conference ICML 2025
Year: 2025

In this paper, we focus on the out-of-distribution (OOD) generalization of self-supervised learning (SSL). By analyzing the mini-batch construction during the SSL training phase, we first give one plausible explanation for SSL having OOD generalization. Then, from the perspective of data generation and causal inference, we analyze and conclude that SSL learns spurious correlations during the training process, which leads to a reduction in OOD generalization. To address this issue, we propose a post-intervention distribution (PID) grounded in the Structural Causal Model. PID offers a scenario where the spurious variable and label variable is mutually independent. Besides, we demonstrate that if each mini-batch during SSL training satisfies PID, the resulting SSL model can achieve optimal worst-case OOD performance. This motivates us to develop a batch sampling strategy that enforces PID constraints through the learning of a latent variable model. Through theoretical analysis, we demonstrate the identifiability of the latent variable model and validate the effectiveness of the proposed sampling strategy. Experiments conducted on various downstream OOD tasks demonstrate the effectiveness of the proposed sampling strategy.
Large Continual Instruction Assistant
Venue: Conference ICML 2025
Year: 2025

Continual Instruction Tuning (CIT) is adopted to continually instruct Large Models to follow human intent data by data. It is observed that existing gradient update would heavily destroy the performance on previous datasets during CIT process. Instead, Exponential Moving Average (EMA), owns the ability to trace previous parameters, which can aid in decreasing forgetting. Nonetheless, its stable balance weight fails to deal with the ever-changing datasets, leading to the out-of-balance between plasticity and stability. In this paper, we propose a general continual instruction tuning framework to address the challenge. Starting from the trade-off prerequisite and EMA update, we propose the plasticity and stability ideal condition. Based on Taylor expansion in the loss function, we find the optimal balance weight can be automatically determined by the gradients and learned parameters. Therefore, we propose a stable-plasticity balanced coefficient to avoid knowledge interference. Based on the semantic similarity of the instructions, we can determine whether to retrain or expand the training parameters and allocate the most suitable parameters for the testing instances. Extensive experiments across multiple continual instruction tuning benchmarks demonstrate that our approach not only enhances anti-forgetting capabilities but also significantly improves overall continual tuning performance. Our code is available at https://github.com/JingyangQiao/CoIN.