GenAI4ELab/papercli-papers huggingface dataset:
AdaSplash: Adaptive Sparse Flash Attention
Authors: Nuno Gonçalves; Marcos V Treviso; Andre Martins
Venue: ICML 2025 (ICML 2025 oral)

Abstract: The computational cost of softmax-based attention in transformers limits their applicability to long-context tasks. Adaptive sparsity, of which $\alpha$-entmax attention is an example, offers a flexible data-dependent alternative, but existing implementations are inefficient and do not leverage the sparsity to obtain runtime and memory gains. In this work, we propose AdaSplash, which combines the efficiency of GPU-optimized algorithms with the sparsity benefits of $\alpha$-entmax. We first introduce a hybrid Halley-bisection algorithm, resulting in a 7-fold reduction in the number of iterations needed to compute the $\alpha$-entmax transformation. Then, we implement custom Triton kernels to efficiently handle adaptive sparsity. Experiments with RoBERTa and ModernBERT for text classification and single-vector retrieval, along with GPT-2 for language modeling, show that our method achieves substantial improvements in runtime and memory efficiency compared to existing $\alpha$-entmax implementations. It approaches---and in some cases surpasses---the efficiency of highly optimized softmax implementations like FlashAttention-2, enabling long-context training while maintaining strong task performance.
SADA: Stability-guided Adaptive Diffusion Acceleration
Authors: Ting Jiang; Yixiao Wang; Hancheng Ye; Zishan Shao; Jingwei Sun; Jingyang Zhang; Zekai Chen; Jianyi Zhang; Yiran Chen; Hai Li
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Diffusion models have achieved remarkable success in generative tasks but suffer from high computational costs due to their iterative sampling process and quadratic‐attention costs. 
Existing training-free acceleration strategies that reduce per-step computation cost, while effectively reducing sampling time, demonstrate low faithfulness compared to the original baseline. 
We hypothesize that this fidelity gap arises because (a) different prompts correspond to varying denoising trajectory, and (b) such methods do not consider the underlying ODE formulation and its numerical solution. 
In this paper, we propose **Stability-guided Adaptive Diffusion Acceleration (SADA)**, a novel paradigm that unifies step-wise and token-wise sparsity decisions via a single stability criterion to accelerate sampling of ODE-based generative models (Diffusion and Flow-matching). 
For (a), SADA adaptively allocates sparsity based on the sampling trajectory. 
For (b), SADA introduces principled approximation schemes that leverage the precise gradient information from the numerical ODE solver.
Comprehensive evaluations on SD‐2, SDXL, and Flux using both EDM and DPM++ solvers reveal consistent $\ge 1.8\times$ speedups with minimal fidelity degradation (LPIPS $\leq 0.10$ and FID $\leq 4.5$) compared to unmodified baselines, significantly outperforming prior methods.
Moreover, SADA adapts seamlessly to other pipelines and modalities: It accelerates ControlNet without any modifications and speeds up MusicLDM by \(1.8\times\) with \(\sim 0.01\) spectrogram LPIPS.
Our code is available at: [https://github.com/Ting-Justin-Jiang/sada-icml](https://github.com/Ting-Justin-Jiang/sada-icml).
Winner-takes-all for Multivariate Probabilistic Time Series Forecasting
Authors: Adrien Cortes; Remi Rehm; Victor Letzelter
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We introduce $\texttt{TimeMCL}$, a method leveraging the Multiple Choice Learning (MCL) paradigm to forecast multiple plausible time series futures. Our approach employs a neural network with multiple heads and utilizes the Winner-Takes-All (WTA) loss to promote diversity among predictions. MCL has recently gained attention due to its simplicity and ability to address ill-posed and ambiguous tasks. We propose an adaptation of this framework for time-series forecasting, presenting it as an efficient method to predict diverse futures, which we relate to its implicit *quantization* objective. We provide insights into our approach using synthetic data and evaluate it on real-world time series, demonstrating its promising performance at a light computational cost.
Enforcing Latent Euclidean Geometry in Single-Cell VAEs for Manifold Interpolation
Authors: Alessandro Palma; Sergei Rybakov; Leon Hetzel; Stephan Günnemann; Fabian J Theis
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Latent space interpolations are a powerful tool for navigating deep generative models in applied settings. An example is single-cell RNA sequencing, where existing methods model cellular state transitions as latent space interpolations with variational autoencoders, often assuming linear shifts and Euclidean geometry. However, unless explicitly enforced, linear interpolations in the latent space may not correspond to geodesic paths on the data manifold, limiting methods that assume Euclidean geometry in the data representations. We introduce FlatVI, a novel training framework that regularises the latent manifold of discrete-likelihood variational autoencoders towards Euclidean geometry, specifically tailored for modelling single-cell count data. By encouraging straight lines in the latent space to approximate geodesic interpolations on the decoded single-cell manifold, FlatVI enhances compatibility with downstream approaches that assume Euclidean latent geometry. Experiments on synthetic data support the theoretical soundness of our approach, while applications to time-resolved single-cell RNA sequencing data demonstrate improved trajectory reconstruction and manifold interpolation.
Generating Hypotheses of Dynamic Causal Graphs in Neuroscience: Leveraging Generative Factor Models of Observed Time Series
Authors: Zachary C. Brown; David Carlson
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The field of hypothesis generation promises to reduce costs in neuroscience by narrowing the range of interventional studies needed to study various phenomena. Existing machine learning methods can generate scientific hypotheses from complex datasets, but many approaches assume causal relationships are static over time, limiting their applicability to systems with dynamic, state-dependent behavior, such as the brain. While some techniques attempt dynamic causal discovery through factor models, they often restrict relationships to linear patterns or impose other simplifying assumptions. We propose a novel method that models dynamic graphs as a conditionally weighted superposition of static graphs, where each static graph can capture nonlinear relationships. This approach enables the detection of complex, time-varying interactions between variables beyond linear limitations. Our method improves f1-scores of predicted dynamic causal patterns by roughly 22-28% on average over baselines in some of our experiments, with some improvements reaching well over 60%. A case study on real brain data demonstrates our method's ability to uncover relationships linked to specific behavioral states, offering valuable insights into neural dynamics.
Riemann Tensor Neural Networks: Learning Conservative Systems with Physics-Constrained Networks
Authors: Anas Jnini; Lorenzo Breschi; Flavio Vella
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Divergence-free symmetric tensors (DFSTs) are fundamental in continuum mechanics, encoding conservation laws such as mass and momentum conservation. We introduce Riemann Tensor Neural Networks (RTNNs), a novel neural architecture that inherently satisfies the DFST condition to machine precision, providing a strong inductive bias for enforcing these conservation laws. We prove that RTNNs can approximate any sufficiently smooth DFST with arbitrary precision and demonstrate their effectiveness as surrogates for conservative PDEs, achieving improved accuracy across benchmarks. This work is the first to use DFSTs as an inductive bias in neural PDE surrogates and to explicitly enforce the conservation of both mass and momentum within a physics-constrained neural architecture.
Quantum Speedups in Regret Analysis of Infinite Horizon Average-Reward Markov Decision Processes
Authors: Bhargav Ganguly; Yang Xu; Vaneet Aggarwal
Venue: ICML 2025 (ICML 2025 poster)

Abstract: This paper investigates the potential of quantum acceleration in addressing infinite horizon Markov Decision Processes (MDPs) to enhance average reward outcomes. We introduce an innovative quantum framework for the agent's engagement with an unknown MDP, extending the conventional interaction paradigm. Our approach involves the design of an optimism-driven tabular Reinforcement Learning algorithm that harnesses quantum signals acquired by the agent through efficient quantum mean estimation techniques. Through thorough theoretical analysis, we demonstrate that the quantum advantage in mean estimation leads to exponential advancements in regret guarantees for infinite horizon Reinforcement Learning. Specifically, the proposed Quantum algorithm achieves a regret bound of $\tilde{\mathcal{O}}(1)$\footnote{$\tilde{\mathcal{O}}(\cdot)$ conceals logarithmic terms of $T$.}, a significant improvement over the $\tilde{\mathcal{O}}(\sqrt{T})$ bound exhibited by classical counterparts, where $T$ is the length of the time horizon.
From Kernels to Features: A Multi-Scale Adaptive Theory of Feature Learning
Authors: Noa Rubin; Kirsten Fischer; Javed Lindner; Inbar Seroussi; Zohar Ringel; Michael Krämer; Moritz Helias
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Feature learning in neural networks is crucial for their expressive power and inductive biases, motivating various theoretical approaches. Some approaches describe network behavior after training through a change in kernel scale from initialization, resulting in a generalization power comparable to a Gaussian process. Conversely, in other approaches training results in the adaptation of the kernel to the data, involving directional changes to the kernel. The relationship and respective strengths of these two views have so far remained unresolved. This work presents a theoretical framework of multi-scale adaptive feature learning bridging these two views. Using methods from statistical mechanics, we derive analytical expressions for network output statistics which are valid across scaling regimes and in the continuum between them. A systematic expansion of the network's probability distribution reveals that mean-field scaling requires only a saddle-point approximation, while standard scaling necessitates additional correction terms. Remarkably, we find across regimes that kernel adaptation can be reduced to an effective kernel rescaling when predicting the mean network output in the special case of a linear network. However, for linear and non-linear networks, the multi-scale adaptive approach captures directional feature learning effects, providing richer insights than what could be recovered from a rescaling of the kernel alone.
KoopSTD: Reliable Similarity Analysis between Dynamical Systems via Approximating Koopman Spectrum with Timescale Decoupling
Authors: Shimin Zhang; Ziyuan Ye; Yinsong Yan; Zeyang Song; Yujie Wu; Jibin Wu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Determining the similarity between dynamical systems remains a long-standing challenge in both machine learning and neuroscience. Recent works based on Koopman operator theory have proven effective in analyzing dynamical similarity by examining discrepancies in the Koopman spectrum. Nevertheless, existing similarity metrics can be severely constrained when systems exhibit complex nonlinear behaviors across multiple temporal scales. In this work, we propose **KoopSTD**, a dynamical similarity measurement framework that precisely characterizes the underlying dynamics by approximating the Koopman spectrum with explicit timescale decoupling and spectral residual control. We show that KoopSTD maintains invariance under several common representation-space transformations, which ensures robust measurements across different coordinate systems. Our extensive experiments on physical and neural systems validate the effectiveness, scalability, and robustness of KoopSTD compared to existing similarity metrics. We also apply KoopSTD to explore two open-ended research questions in neuroscience and large language models, highlighting its potential to facilitate future scientific and engineering discoveries. Code is available at [link](https://github.com/ZhangShimin1/KoopSTD).
Beyond Task-Specific Reasoning: A Unified Conditional Generative Framework for Abstract Visual Reasoning
Authors: Fan Shi; Bin Li; Xiangyang Xue
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Abstract visual reasoning (AVR) enables humans to quickly discover and generalize abstract rules to new scenarios. Designing intelligent systems with human-like AVR abilities has been a long-standing topic in the artificial intelligence community. Deep AVR solvers have recently achieved remarkable success in various AVR tasks. However, they usually use task-specific designs or parameters in different tasks. In such a paradigm, solving new tasks often means retraining the model, and sometimes retuning the model architectures, which increases the cost of solving AVR problems. In contrast to task-specific approaches, this paper proposes a novel Unified Conditional Generative Solver (UCGS), aiming to address multiple AVR tasks in a unified framework. First, we prove that some well-known AVR tasks can be reformulated as the problem of estimating the predictability of target images in problem panels. Then, we illustrate that, under the proposed framework, training one conditional generative model can solve various AVR tasks. The experiments show that with a single round of multi-task training, UCGS demonstrates abstract reasoning ability across various AVR tasks. Especially, UCGS exhibits the ability of zero-shot reasoning, enabling it to perform abstract reasoning on problems from unseen AVR tasks in the testing phase.
Identifying biological perturbation targets through causal differential networks
Authors: Menghua Wu; Umesh Padia; Sean H. Murphy; Regina Barzilay; Tommi Jaakkola
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Identifying variables responsible for changes to a biological system enables applications in  drug target discovery and cell engineering. Given a pair of observational and interventional datasets, the goal is to isolate the subset of observed variables that were the targets of the intervention. Directly applying causal discovery algorithms is challenging: the data may contain thousands of variables with as few as tens of samples per intervention, and biological systems do not adhere to classical causality assumptions. We propose a causality-inspired approach to address this practical setting. First, we infer noisy causal graphs from the observational and interventional data. Then, we learn to map the differences between these graphs, along with additional statistical features, to sets of variables that were intervened upon. Both modules are jointly trained in a supervised framework, on simulated and real data that reflect the nature of biological interventions. This approach consistently outperforms baselines for perturbation modeling on seven single-cell transcriptomics datasets. We also demonstrate significant improvements over current causal discovery methods for predicting soft and hard intervention targets across a variety of synthetic data.
Permutation-Free High-Order Interaction Tests
Authors: Zhaolu Liu; Robert Peach; Mauricio Barahona
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Kernel-based hypothesis tests offer a flexible, non-parametric tool to detect high-order interactions in multivariate data, beyond pairwise relationships. Yet the scalability of such tests is limited by the computationally demanding permutation schemes used to generate null approximations. Here we introduce a family of permutation-free high-order tests for joint independence and partial factorisations of $d$ variables. Our tests eliminate the need for permutation-based approximations by leveraging V-statistics and a novel cross-centring technique to yield test statistics with a standard normal limiting distribution under the null. We present implementations of the tests and showcase their efficacy and scalability through synthetic datasets. We also show applications inspired by causal discovery and feature selection, which highlight both the importance of high-order interactions in data and the need for efficient computational methods.
ConfPO: Exploiting Policy Model Confidence for Critical Token Selection in Preference Optimization
Authors: Hee Suk Yoon; Eunseop Yoon; Mark A. Hasegawa-Johnson; Sungwoong Kim; Chang D. Yoo
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We introduce ConfPO, a method for preference learning in Large Language Models (LLMs) that identifies and optimizes preference-critical tokens based solely on the training policy's confidence, without requiring any auxiliary models or compute. Unlike prior Direct Alignment Algorithms (DAAs) such as Direct Preference Optimization (DPO), which uniformly adjust all token probabilities regardless of their relevance to preference, ConfPO focuses optimization on the most impactful tokens. This targeted approach improves alignment quality while mitigating overoptimization (i.e., reward hacking) by using the KL divergence budget more efficiently. In contrast to recent token-level methods that rely on credit-assignment models or AI annotators, raising concerns about scalability and reliability, ConfPO is simple, lightweight, and model-free. Experimental results on challenging alignment benchmarks, including AlpacaEval 2 and Arena-Hard, demonstrate that ConfPO consistently outperforms uniform DAAs across various LLMs, delivering better alignment with zero additional computational overhead.
RE-Bench: Evaluating Frontier AI R&D Capabilities of Language Model Agents against Human Experts
Authors: Hjalmar Wijk; Tao Roa Lin; Joel Becker; Sami Jawhar; Neev Parikh; Thomas Broadley; Lawrence Chan; Michael Chen; Joshua M Clymer; Jai Dhyani; Elena Ericheva; Katharyn Garcia; Brian Goodrich; Nikola Jurkovic; Megan Kinniment; Aron Lajko; Seraphina Nix; Lucas Jun Koba Sato; William Saunders; Maksym Taran; Ben West; Elizabeth Barnes
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Frontier AI safety policies highlight automation of AI research and development (R&D) by AI agents as an important capability to anticipate. However, there exist few evaluations for AI R&D capabilities, and none that are highly realistic and have a direct comparison to human performance. We introduce RE-Bench (Research Engineering Benchmark, V1), which consists of 7 challenging, open-ended ML research engineering environments and data from 71 8-hour attempts by 61 distinct human experts. We confirm that our experts make progress in the environments given 8 hours, with 82% of expert attempts achieving a non-zero score and 24% matching or exceeding our strong reference solutions. We compare humans to several public frontier models through best-of-$k$ with varying time budgets and agent designs, and find that the best AI agents achieve a score 4× higher than human experts when both are given a total time budget of 2 hours per environment. However, humans currently display better returns to increasing time budgets, narrowly exceeding the top AI agent scores given an 8-hour budget, and achieving 2× the score of the top AI agent when both are given 32 total hours (across different attempts).
Categorical Distributional Reinforcement Learning with Kullback-Leibler Divergence: Convergence and Asymptotics
Authors: Tyler Kastner; Mark Rowland; Yunhao Tang; Murat A Erdogdu; Amir-massoud Farahmand
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We study the problem of distributional reinforcement learning using categorical parametrisations and a KL divergence loss. Previous work analyzing categorical distributional RL has done so using a Cramér distance-based loss, simplifying the analysis but creating a theory-practice gap. We introduce a preconditioned version of the algorithm, and prove that it is guaranteed to converge. We further derive the asymptotic variance of the categorical estimates under different learning rate regimes, and compare to that of classical reinforcement learning. We finally empirically validate our theoretical results and perform an empirical investigation into the relative strengths of using KL losses, and derive a number of actionable insights for practitioners.
Accelerating Quantum Reinforcement Learning with a Quantum Natural Policy Gradient Based Approach
Authors: Yang Xu; Vaneet Aggarwal
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We address the problem of quantum reinforcement learning (QRL) under model-free settings with quantum oracle access to the Markov Decision Process (MDP). This paper introduces a Quantum Natural Policy Gradient (QNPG) algorithm, which replaces the random sampling used in classical Natural Policy Gradient (NPG) estimators with a deterministic gradient estimation approach, enabling seamless integration into quantum systems. While this modification introduces a bounded bias in the estimator, the bias decays exponentially with increasing truncation levels. This paper demonstrates that the proposed QNPG algorithm achieves a sample complexity of $\tilde{\mathcal{O}}(\epsilon^{-1.5})$ for queries to the quantum oracle, significantly improving the classical lower bound of $\tilde{\mathcal{O}}(\epsilon^{-2})$ for queries to the MDP.
PokéChamp: an Expert-level Minimax Language Agent
Authors: Seth Karten; Andy Luu Nguyen; Chi Jin
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: We introduce PokéChamp, a minimax agent powered by Large Language Models (LLMs) for Pokémon battles. Built on a general framework for two-player competitive games, PokéChamp leverages the generalist capabilities of LLMs to enhance minimax tree search. Specifically, LLMs replace three key modules: (1) player action sampling, (2) opponent modeling, and (3) value function estimation, enabling the agent to effectively utilize gameplay history and human knowledge to reduce the search space and address partial observability. Notably, our framework requires no additional LLM training. We evaluate PokéChamp in the popular Gen 9 OU format. When powered by GPT-4o, it achieves a win rate of 76\% against the best existing LLM-based bot and 84\% against the strongest rule-based bot, demonstrating its superior performance. Even with an open-source 8-billion-parameter Llama 3.1 model, PokéChamp consistently outperforms the previous best LLM-based bot, Pokéllmon powered by GPT-4o, with a 64\% win rate. PokéChamp attains a projected Elo of 1300-1500 on the Pokémon Showdown online ladder, placing it among the top 30\%-10\% of human players. In addition, this work compiles the largest real-player Pokémon battle dataset, featuring over 3 million games, including more than 500k high-Elo matches. Based on this dataset, we establish a series of battle benchmarks and puzzles to evaluate specific battling skills. We further provide key updates to the local game engine. This work establishes Pokémon as a benchmark to integrate LLM technologies with game-theoretic algorithms addressing general multi-agent problems. Videos, code, and dataset are available online.