OpenRaiser/Intern-Atlas huggingface dataset:
The Price of Linear Time: Error Analysis of Structured Kernel Interpolation
Venue: Conference ICML 2025
Year: 2025

Structured Kernel Interpolation (SKI) (Wilson et al. 2015) helps scale Gaussian Processes (GPs) by approximating the kernel matrix via interpolation at inducing points, achieving linear computational complexity. However, it lacks rigorous theoretical error analysis. This paper bridges the gap: we prove error bounds for the SKI Gram matrix and examine the error's effect on hyperparameter estimation and posterior inference. We further provide a practical guide to selecting the number of inducing points under convolutional cubic interpolation: they should grow as $n^{d/3}$ for error control. Crucially, we identify two dimensionality regimes governing the trade-off between SKI Gram matrix spectral norm error and computational complexity. For $d \leq 3$, any error tolerance can achieve linear time for sufficiently large sample size. For $d > 3$, the error must increase with sample size to maintain linear time. Our analysis provides key insights into SKI's scalability-accuracy trade-offs, establishing precise conditions for achieving linear-time GP inference with controlled approximation error.
Dimensionality Reduction on Complex Vector Spaces for Euclidean Distance with Dynamic Weights
Venue: Conference ICML 2025
Year: 2025

The weighted Euclidean norm $\|x\|_w$ of a vector $x\in \mathbb{R}^d$ with weights $w\in \mathbb{R}^d$ is the Euclidean norm where the contribution of each dimension is scaled by a given weight. Approaches to dimensionality reduction that satisfy the Johnson-Lindenstrauss (JL) lemma can be easily adapted to the weighted Euclidean distance if weights are known and fixed: it suffices to scale each dimension of the input vectors according to the weights, and then apply any standard approach. However, this is not the case when weights are unknown during the dimensionality reduction or might dynamically change. In this paper, we address this issue by providing a linear function that maps vectors into a smaller complex vector space and allows to retrieve a JL-like estimate for the weighted Euclidean distance once weights are revealed. Our results are based on the decomposition of the complex dimensionality reduction into several Rademacher chaos random variables, which are studied using novel concentration inequalities for sums of independent Rademacher chaoses.
Revisiting Non-Acyclic GFlowNets in Discrete Environments
Venue: Conference ICML 2025
Year: 2025

Generative Flow Networks (GFlowNets) are a family of generative models that learn to sample objects from a given probability distribution, potentially known up to a normalizing constant. Instead of working in the object space, GFlowNets proceed by sampling trajectories in an appropriately constructed directed acyclic graph environment, greatly relying on the acyclicity of the graph. In our paper, we revisit the theory that relaxes the acyclicity assumption and present a simpler theoretical framework for non-acyclic GFlowNets in discrete environments. Moreover, we provide various novel theoretical insights related to training with fixed backward policies, the nature of flow functions, and connections between entropy-regularized RL and non-acyclic GFlowNets, which naturally generalize the respective concepts and theoretical results from the acyclic setting. In addition, we experimentally re-examine the concept of loss stability in non-acyclic GFlowNet training, as well as validate our own theoretical findings.
SOLD: Slot Object-Centric Latent Dynamics Models for Relational Manipulation Learning from Pixels
Venue: Conference ICML 2025
Year: 2025

Learning a latent dynamics model provides a task-agnostic representation of an agent's understanding of its environment. Leveraging this knowledge for model-based reinforcement learning (RL) holds the potential to improve sample efficiency over model-free methods by learning from imagined rollouts. Furthermore, because the latent space serves as input to behavior models, the informative representations learned by the world model facilitate efficient learning of desired skills. Most existing methods rely on holistic representations of the environment's state. In contrast, humans reason about objects and their interactions, predicting how actions will affect specific parts of their surroundings. Inspired by this, we propose Slot-Attention for Object-centric Latent Dynamics (SOLD), a novel model-based RL algorithm that learns object-centric dynamics models in an unsupervised manner from pixel inputs. We demonstrate that the structured latent space not only improves model interpretability but also provides a valuable input space for behavior models to reason over. Our results show that SOLD outperforms DreamerV3 and TD-MPC2 - state-of-the-art model-based RL algorithms - across a range of benchmark robotic environments that require relational reasoning and manipulation capabilities. Videos are available at https://slot-latent-dynamics.github.io/.
Geometric Hyena Networks for Large-scale Equivariant Learning
Venue: Conference ICML 2025
Year: 2025

Processing global geometric context while preserving equivariance is crucial when modeling biological, chemical, and physical systems. Yet, this is challenging due to the computational demands of equivariance and global context at scale. Standard methods such as equivariant self-attention suffer from quadratic complexity, while local methods such as distance-based message passing sacrifice global information. Inspired by the recent success of state-space and long-convolutional models, we introduce Geometric Hyena, the first equivariant long-convolutional model for geometric systems. Geometric Hyena captures global geometric context at sub-quadratic complexity while maintaining equivariance to rotations and translations. Evaluated on all-atom property prediction of large RNA molecules and full protein molecular dynamics, Geometric Hyena outperforms existing equivariant models while requiring significantly less memory and compute that equivariant self-attention. Notably, our model processes the geometric context of 30k tokens 20x faster than the equivariant transformer and allows 72x longer context within the same budget.
Return of the Latent Space COWBOYS: Re-thinking the use of VAEs for Bayesian Optimisation of Structured Spaces
Venue: Conference ICML 2025
Year: 2025

Bayesian optimisation in the latent space of a Variational AutoEncoder (VAE) is a powerful framework for optimisation tasks over complex structured domains, such as the space of scientifically interesting molecules. However, existing approaches tightly couple the surrogate and generative models, which can lead to suboptimal performance when the latent space is not tailored to specific tasks, which in turn has led to the proposal of increasingly sophisticated algorithms. In this work, we explore a new direction, instead proposing a decoupled approach that trains a generative model and a Gaussian Process (GP) surrogate separately, then combines them via a simple yet principled Bayesian update rule. This separation allows each component to focus on its strengths -- structure generation from the VAE and predictive modelling by the GP. We show that our decoupled approach improves our ability to identify high-potential candidates in molecular optimisation problems under constrained evaluation budgets.
GRADEO: Towards Human-Like Evaluation for Text-to-Video Generation via Multi-Step Reasoning
Venue: Conference ICML 2025
Year: 2025

Recent great advances in video generation models have demonstrated their potential to produce high-quality videos, bringing challenges to effective evaluation. Unlike human evaluation, existing automated evaluation metrics lack highlevel semantic understanding and reasoning capabilities for video, thus making them infeasible and unexplainable. To fill this gap, we curate GRADEO-Instruct, a multi-dimensional T2V evaluation instruction tuning dataset, including 3.3k videos from over 10 existing video generation models and multi-step reasoning assessments converted by 16k human annotations. We then introduce GRADEO, one of the first specifically designed video evaluation models, which grades AI-generated videos for explainable scores and assessments through multi-step reasoning. Experiments show that our method aligns better with human evaluations than existing methods. Furthermore, our benchmarking reveals that current video generation models struggle to produce content that aligns with human reasoning and complex real-world scenarios.
Sparse Autoencoders for Hypothesis Generation
Venue: Conference ICML 2025
Year: 2025

We describe HypotheSAEs, a general method to hypothesize interpretable relationships between text data (e.g., headlines) and a target variable (e.g., clicks). HypotheSAEs has three steps: (1) train a sparse autoencoder on text embeddings to produce interpretable features describing the data distribution, (2) select features that predict the target variable, and (3) generate a natural language interpretation of each feature (e.g., "mentions being surprised or shocked") using an LLM. Each interpretation serves as a hypothesis about what predicts the target variable. Compared to baselines, our method better identifies reference hypotheses on synthetic datasets (at least +0.06 in F1) and produces more predictive hypotheses on real datasets (~twice as many significant findings), despite requiring 1-2 orders of magnitude less compute than recent LLM-based methods. HypotheSAEs also produces novel discoveries on two well-studied tasks: explaining partisan differences in Congressional speeches and identifying drivers of engagement with online headlines.
SLiM: One-shot Quantization and Sparsity with Low-rank Approximation for LLM Weight Compression
Venue: Conference ICML 2025
Year: 2025

Conventional model compression techniques for LLMs address high memory consumption and slow inference challenges but typically require computationally expensive retraining to preserve accuracy. In contrast, one-shot compression methods eliminate retraining cost, but struggle to achieve accuracy comparable to dense models. This paper presents SLIM, a new one-shot compression framework that holistically integrates hardware-friendly quantization, sparsity, and low-rank approximation into a unified process. First, we formulate the quantization process using a probabilistic approach (SLIM-Quant) that enables us to apply uniform quantization. Then, we use an existing one-shot pruning method to apply semi-structured sparsity on top of the quantized weights. Finally, to compensate for the introduced aggregated quantization and sparsity error, we use a novel saliency function with unique invertible and additive features that enables us to mathematically compute the value of low-rank adapters. SLIM improves model accuracy by up to 5.66% (LLaMA-2-7B) for 2:4 sparsity with 4-bit weight quantization, outperforming prior methods. Models compressed with SLIM achieve up to 4.3x and 3.8x on Nvidia RTX3060 and A100 GPUs, respectively. Additionally, they achieve up to 0.23x end-to-end memory reduction in comparison to their dense counterparts. We also propose an optional PEFT recipe that further improves accuracy by up to 1.66% (LLaMA-2-13B) compared to SLIM without fine-tuning.
CLARIFY: Contrastive Preference Reinforcement Learning for Untangling Ambiguous Queries
Venue: Conference ICML 2025
Year: 2025

Preference-based reinforcement learning (PbRL) bypasses explicit reward engineering by inferring reward functions from human preference comparisons, enabling better alignment with human intentions. However, humans often struggle to label a clear preference between similar segments, reducing label efficiency and limiting PbRL's real-world applicability. To address this, we propose an offline PbRL method: Contrastive LeArning for ResolvIng Ambiguous Feedback (CLARIFY), which learns a trajectory embedding space that incorporates preference information, ensuring clearly distinguished segments are spaced apart, thus facilitating the selection of more unambiguous queries. Extensive experiments demonstrate that CLARIFY outperforms baselines in both non-ideal teachers and real human feedback settings. Our approach not only selects more distinguished queries but also learns meaningful trajectory embeddings.
MIB: A Mechanistic Interpretability Benchmark
Venue: Conference ICML 2025
Year: 2025

How can we know whether new mechanistic interpretability methods achieve real improvements? In pursuit of lasting evaluation standards, we propose MIB, a Mechanistic Interpretability Benchmark, with two tracks spanning four tasks and five models. MIB favors methods that precisely and concisely recover relevant causal pathways or causal variables in neural language models. The circuit localization track compares methods that locate the model components - and connections between them - most important for performing a task (e.g., attribution patching or information flow routes). The causal variable localization track compares methods that featurize a hidden vector, e.g., sparse autoencoders (SAEs) or distributed alignment search (DAS), and align those features to a task-relevant causal variable. Using MIB, we find that attribution and mask optimization methods perform best on circuit localization. For causal variable localization, we find that the supervised DAS method performs best, while SAE features are not better than neurons, i.e., non-featurized hidden vectors. These findings illustrate that MIB enables meaningful comparisons, and increases our confidence that there has been real progress in the field.
Premise-Augmented Reasoning Chains Improve Error Identification in Math reasoning with LLMs
Venue: Conference ICML 2025
Year: 2025

Chain-of-Thought (CoT) prompting enhances mathematical reasoning in large language models (LLMs) by enabling detailed step-by-step solutions. However, due to the verbosity of LLMs, the resulting reasoning chains can be long, making it harder to verify the reasoning steps and trace issues resulting from dependencies between the steps that may be farther away in the sequence of steps. Importantly, mathematical reasoning allows each step to be derived from a small set of premises, which are a subset of the preceding steps in the reasoning chain. In this paper, we present a framework that identifies the premises for each step, to improve the evaluation of reasoning. We restructure conventional linear reasoning chains into Premise Augmented Reasoning Chains (PARC) by introducing premise links, resulting in a directed acyclic graph where the nodes are the steps and the edges are the premise links. Through experiments with a PARC-based dataset that we built, namely PERL (Premises and ERrors identification in LLMs), we demonstrate that LLMs can reliably identify premises within complex reasoning chains. In particular, even open-source LLMs achieve 90% recall in premise identification. We also show that PARC helps to identify errors in reasoning chains more reliably. The accuracy of error identification improves by 6% to 16% absolute when step-by-step verification is carried out in PARC under the premises. Our findings highlight the utility of premise-centric representations in addressing complex problem-solving tasks and open new avenues for improving the reliability of LLM-based reasoning evaluations.
Relating Misfit to Gain in Weak-to-Strong Generalization Beyond the Squared Loss
Venue: Conference ICML 2025
Year: 2025

The paradigm of weak-to-strong generalization constitutes the training of a strong AI model on data labeled by a weak AI model, with the goal that the strong model nevertheless outperforms its weak supervisor on the target task of interest. For the setting of real-valued regression with the squared loss, recent work quantitatively characterizes the gain in performance of the strong model over the weak model in terms of the misfit between the strong and weak model. We generalize such a characterization to learning tasks whose loss functions correspond to arbitrary Bregman divergences when the strong class is convex. This extends the misfit-based characterization of performance gain in weak-to-strong generalization to classification tasks, as the cross-entropy loss can be expressed in terms of a Bregman divergence. In most practical scenarios, however, the strong model class may not be convex. We therefore weaken this assumption and study weak-to-strong generalization for convex combinations of $k$ strong models in the strong class, in the concrete setting of classification. This allows us to obtain a similar misfit-based characterization of performance gain, upto an additional error term that vanishes as $k$ gets large. Our theoretical findings are supported by thorough experiments on synthetic as well as real-world datasets.
Mahalanobis++: Improving OOD Detection via Feature Normalization
Venue: Conference ICML 2025
Year: 2025

Detecting out-of-distribution (OOD) examples is an important task for deploying reliable machine learning models in safety-critial applications. While post-hoc methods based on the Mahalanobis distance applied to pre-logit features are among the most effective for ImageNet-scale OOD detection, their performance varies significantly across models. We connect this inconsistency to strong variations in feature norms, indicating severe violations of the Gaussian assumption underlying the Mahalanobis distance estimation. We show that simple $\ell_2$-normalization of the features mitigates this problem effectively, aligning better with the premise of normally distributed data with shared covariance matrix. Extensive experiments on 44 models across diverse architectures and pretraining schemes show that $\ell_2$-normalization improves the conventional Mahalanobis distance-based approaches significantly and consistently, and outperforms other recently proposed OOD detection methods.
LineFlow: A Framework to Learn Active Control of Production Lines
Venue: Conference ICML 2025
Year: 2025

Many production lines require active control mechanisms, such as adaptive routing, worker reallocation, and rescheduling, to maintain optimal performance. However, designing these control systems is challenging for various reasons, and while reinforcement learning (RL) has shown promise in addressing these challenges, a standardized and general framework is still lacking. In this work, we introduce LineFlow, an extensible, open-source Python framework for simulating production lines of arbitrary complexity and training RL agents to control them. To demonstrate the capabilities and to validate the underlying theoretical assumptions of LineFlow, we formulate core subproblems of active line control in ways that facilitate mathematical analysis. For each problem, we provide optimal solutions for comparison. We benchmark state-of-the-art RL algorithms and show that the learned policies approach optimal performance in well-understood scenarios. However, for more complex, industrial-scale production lines, RL still faces significant challenges, highlighting the need for further research in areas such as reward shaping, curriculum learning, and hierarchical control.
Neural Discovery in Mathematics: Do Machines Dream of Colored Planes?
Venue: Conference ICML 2025
Year: 2025

We demonstrate how neural networks can drive mathematical discovery through a case study of the Hadwiger-Nelson problem, a long-standing open problem at the intersection of discrete geometry and extremal combinatorics that is concerned with coloring the plane while avoiding monochromatic unit-distance pairs. Using neural networks as approximators, we reformulate this mixed discrete-continuous geometric coloring problem with hard constraints as an optimization task with a probabilistic, differentiable loss function. This enables gradient-based exploration of admissible configurations that most significantly led to the discovery of two novel six-colorings, providing the first improvement in thirty years to the off-diagonal variant of the original problem. Here, we establish the underlying machine learning approach used to obtain these results and demonstrate its broader applicability through additional numerical insights.
A Bayesian Model Selection Criterion for Selecting Pretraining Checkpoints
Venue: Conference ICML 2025
Year: 2025

Recent advances in artificial intelligence have been fueled by the development of foundation models such as BERT, GPT, T5, and Vision Transformers. These models are first pretrained on vast and diverse datasets and then adapted to specific downstream tasks, often with significantly less data. However, the mechanisms behind the success of this ubiquitous pretrain-then-adapt paradigm remain underexplored, particularly the characteristics of pretraining checkpoints that enhance downstream adaptation. We introduce a Bayesian model selection criterion, called the downstream free energy, which quantifies a checkpoint's adaptability by measuring the concentration of nearby favorable parameters for the downstream task. We demonstrate that this Bayesian model selection criterion can be effectively implemented without access to the downstream data or prior knowledge of the downstream task. Furthermore, we provide empirical evidence that the criterion reliably correlates with improved finetuning performance, offering a principled approach to predicting model adaptability.
Fast Exact Unlearning for In-Context Learning Data for LLMs
Venue: Conference ICML 2025
Year: 2025

Modern machine learning models are expensive to train, and there is a growing concern about the challenge of retroactively removing specific training data. Achieving exact unlearning in deep learning pipelines--producing models as if certain data had never been included in training--remains an open problem. In this paper, we revisit exact unlearning in deep learning and show that for large language models (LLMs) we can efficiently exactly unlearn "fine-tuning data" (the data used to adapt a pre-trained model). This follows from two observations. First, we can use in-context learning to adapt the LLM to the fine-tuning dataset instead of SGD based algorithms. Second, we show that accurate in-context learning can be done with quantized k-means, which allows for effectively constant time unlearning operations. Our evaluation shows that this unlearning recipe has similar performance to fine-tuning alternatives, but vastly reduces the unlearning costs. Our study also highlights the need for new measures of unlearning cost when adapting the learning algorithm to have faster unlearn operations.
LIVS: A Pluralistic Alignment Dataset for Inclusive Public Spaces
Venue: Conference ICML 2025
Year: 2025

We introduce the Local Intersectional Visual Spaces (LIVS) dataset, a benchmark for multi-criteria alignment, developed through a two-year participatory process with 30 community organizations to support the pluralistic alignment of text-to-image (T2I) models in inclusive urban planning. The dataset encodes 37,710 pairwise comparisons across 13,462 images, structured along six criteria - Accessibility, Safety, Comfort, Invitingness, Inclusivity, and Diversity - derived from 634 community-defined concepts. Using Direct Preference Optimization (DPO), we fine-tune Stable Diffusion XL to reflect multi-criteria spatial preferences and evaluate the LIVS dataset and the fine-tuned model through four case studies: (1) DPO increases alignment with annotated preferences, particularly when annotation volume is high; (2) preference patterns vary across participant identities, underscoring the need for intersectional data; (3) human-authored prompts generate more distinctive visual outputs than LLM-generated ones, influencing annotation decisiveness; and (4) intersectional groups assign systematically different ratings across criteria, revealing the limitations of single-objective alignment. While DPO improves alignment under specific conditions, the prevalence of neutral ratings indicates that community values are heterogeneous and often ambiguous. LIVS provides a benchmark for developing T2I models that incorporate local, stakeholder-driven preferences, offering a foundation for context-aware alignment in spatial design.