GenAI4ELab/papercli-papers huggingface dataset:
Dynamical Modeling of Behaviorally Relevant Spatiotemporal Patterns in Neural Imaging Data
Authors: Sayed Mohammad Hosseini; Maryam Shanechi
Venue: ICML 2025 (ICML 2025 poster)

Abstract: High-dimensional imaging of neural activity, such as widefield calcium and functional ultrasound imaging, provide a rich source of information for understanding the relationship between brain activity and behavior. Accurately modeling neural dynamics in these modalities is crucial for understanding this relationship but is hindered by the high-dimensionality, complex spatiotemporal dependencies, and prevalent behaviorally irrelevant dynamics in these modalities. Existing dynamical models often employ preprocessing steps to obtain low-dimensional representations from neural image modalities. However, this process can discard behaviorally relevant information and miss spatiotemporal structure. We propose SBIND, a novel data-driven deep learning framework to model spatiotemporal dependencies in neural images and disentangle their behaviorally relevant dynamics from other neural dynamics. We validate SBIND on widefield imaging datasets, and show its extension to functional ultrasound imaging, a recent modality whose dynamical modeling has largely remained unexplored. We find that our model effectively identifies both local and long-range spatial dependencies across the brain while also dissociating behaviorally relevant neural dynamics. Doing so, SBIND outperforms existing models in neural-behavioral prediction. Overall, SBIND provides a versatile tool for investigating the neural mechanisms underlying behavior using imaging modalities.
ELoRA: Low-Rank Adaptation for Equivariant GNNs
Authors: Chen Wang; Siyu Hu; Guangming Tan; Weile Jia
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Pre-trained interatomic potentials have become a new paradigm for atomistic materials simulations, enabling accurate and efficient predictions across diverse chemical systems. Despite their promise, fine-tuning is often required for complex tasks to achieve high accuracy. Traditional parameter-efficient fine-tuning approaches are effective in NLP and CV. However, when applied to SO(3) equivariant pre-trained interatomic potentials, these methods will inevitably break equivariance—a critical property for preserving physical symmetries. In this paper, we introduce ELoRA (Equivariant Low-Rank Adaptation), a novel fine-tuning method designed specifically for SO(3) equivariant Graph Neural Networks (GNNs), the backbones in multiple pre-trained interatomic potentials. ELoRA adopts a path-dependent decomposition for weights updating which offers two key advantages: (1) it preserves SO(3) equivariance throughout the fine-tuning process, ensuring physically consistent predictions, and (2) it leverages low-rank adaptations to significantly improve data efficiency. We prove that ELoRA maintains equivariance and demonstrate its effectiveness through comprehensive experiments. On the rMD17 organic dataset, ELoRA achieves a 25.5\% improvement in energy prediction accuracy and a 23.7\% improvement in force prediction accuracy compared to full-parameter fine-tuning. Similarly, across 10 inorganic datasets, ELoRA achieves average improvements of 12.3\% and 14.4\% in energy and force predictions, respectively. Code will be made publicly available at https://github.com/hyjwpk/ELoRA.
Tracking Most Significant Shifts in Infinite-Armed Bandits
Authors: Joe Suk; Jung-hun Kim
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We study an infinite-armed bandit problem where actions' mean rewards are initially sampled from a _reservoir distribution_. Most prior works in this setting focused on stationary rewards (Berry et al., 1997; Wang et al., 2008; Bonald and Proutiere, 2013; Carpentier and Valko, 2015) with the more challenging adversarial/non-stationary variant only recently studied in the context of rotting/decreasing rewards (Kim et al., 2022; 2024). Furthermore, optimal regret upper bounds were only achieved using parameter knowledge of non-stationarity and only known for certain regimes of regularity of the reservoir. This work shows the first parameter-free optimal regret bounds while also relaxing these distributional assumptions. We also study a natural notion of _significant shift_ for this problem inspired by recent developments in finite-armed MAB (Suk & Kpotufe, 2022). We show that tighter regret bounds in terms of significant shifts can be adaptively attained. Our enhanced rates only depend on the rotting non-stationarity and thus exhibit an interesting phenomenon for this problem where rising non-stationarity does not factor into the difficulty of non-stationarity.
Mind Your Step (by Step): Chain-of-Thought can Reduce Performance on Tasks where Thinking Makes Humans Worse
Authors: Ryan Liu; Jiayi Geng; Addison J. Wu; Ilia Sucholutsky; Tania Lombrozo; Thomas L. Griffiths
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Chain-of-thought (CoT) prompting has become a widely used strategy for improving large language and multimodal model performance. 
However, it is still an open question under which settings CoT systematically reduces performance. In this paper, we seek to identify the characteristics of tasks where CoT reduces performance by drawing inspiration from cognitive psychology, focusing on six representative tasks from the psychological literature where deliberation hurts performance in humans. In three of these tasks, state-of-the-art models exhibit significant performance drop-offs with CoT (up to 36.3\% absolute accuracy for OpenAI o1-preview compared to GPT-4o), while in others, CoT effects are mixed, with positive, neutral, and negative changes. While models and humans do not exhibit perfectly parallel cognitive processes, considering cases where thinking has negative consequences for humans helps identify settings where it negatively impacts models. By connecting the literature on human verbal thinking and deliberation with evaluations of CoT, we offer a perspective for understanding the impact of inference-time reasoning.
Floating-Point Neural Networks Can Represent Almost All Floating-Point Functions
Authors: Geonho Hwang; Yeachan Park; Wonyeol Lee; Sejun Park
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Existing works on the expressive power of neural networks typically assume real-valued parameters and exact mathematical operations during the evaluation of networks. However, neural networks run on actual computers can take parameters only from a small subset of the reals and perform inexact mathematical operations with round-off errors and overflows. In this work, we study the expressive power of floating-point neural networks, i.e., networks with floating-point parameters and operations. We first observe that for floating-point neural networks to represent all functions from floating-point vectors to floating-point vectors, it is necessary to distinguish different inputs: the first layer of a network should be able to generate different outputs for different inputs. We also prove that such distinguishability is sufficient, along with mild conditions on activation functions. Our result shows that with practical activation functions, floating-point neural networks can represent floating-point functions from a wide domain to all finite or infinite floats. For example, the domain is all finite floats for Sigmoid and tanh, and it is all finite floats of magnitude less than 1/8 times the largest float for ReLU, ELU, SeLU, GELU, Swish, Mish, and sin.
Geometry Informed Tokenization of Molecules for Language Model Generation
Authors: Xiner Li; Limei Wang; Youzhi Luo; Carl Edwards; Shurui Gui; Yuchao Lin; Heng Ji; Shuiwang Ji
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs exists, that for 3D geometries is largely unexplored. Here, we attempt to bridge this gap by proposing a novel method which converts molecular geometries into SE(3)-invariant 1D discrete sequences. Our method consists of canonical labeling and invariant spherical representation steps, which together maintain geometric and atomic fidelity in a format conducive to LMs. Our experiments show that, when coupled with our proposed method, various LMs excel in molecular geometry generation, especially in controlled generation tasks. Our code has been released as part of the AIRS library (https://github.com/divelab/AIRS/).
Uncertainty Quantification for LLM-Based Survey Simulations
Authors: Chengpiao Huang; Yuhang Wu; Kaizheng Wang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: We investigate the use of large language models (LLMs) to simulate human responses to survey questions, and perform uncertainty quantification to gain reliable insights. Our approach converts imperfect, LLM-simulated responses into confidence sets for population parameters of human responses, addressing the distribution shift between the simulated and real populations. A key innovation lies in determining the optimal number of simulated responses: too many produce overly narrow confidence sets with poor coverage, while too few yield excessively loose estimates. To resolve this, our method adaptively selects the simulation sample size, ensuring valid average-case coverage guarantees. It is broadly applicable to any LLM, irrespective of its fidelity, and any procedure for constructing confidence sets. Additionally, the selected sample size quantifies the degree of misalignment between the LLM and the target human population. We illustrate our method on real datasets and LLMs.
ConceptAttention: Diffusion Transformers Learn Highly Interpretable Features
Authors: Alec Helbling; Tuna Han Salih Meral; Benjamin Hoover; Pinar Yanardag; Duen Horng Chau
Venue: ICML 2025 (ICML 2025 oral)

Abstract: Do the rich representations of multi-modal diffusion transformers (DiTs) exhibit unique properties that enhance their interpretability? We introduce ConceptAttention, a novel method that leverages the expressive power of DiT attention layers to generate high-quality saliency maps that precisely locate textual concepts within images. Without requiring additional training, ConceptAttention repurposes the parameters of DiT attention layers to produce highly contextualized *concept embeddings*, contributing the major discovery that performing linear projections in the output space of DiT attention layers yields significantly sharper saliency maps compared to commonly used cross-attention maps. ConceptAttention even achieves state-of-the-art performance on zero-shot image segmentation benchmarks, outperforming 15 other zero-shot interpretability methods on the ImageNet-Segmentation dataset. ConceptAttention works for popular image models and even seamlessly generalizes to video generation. Our work contributes the first evidence that the representations of multi-modal DiTs are highly transferable to vision tasks like segmentation.
(How) Can Transformers Predict Pseudo-Random Numbers?
Authors: Tao Tao; Darshil Doshi; Dayal Singh Kalra; Tianyu He; Maissam Barkeshli
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Transformers excel at discovering patterns in sequential data, yet their fundamental limitations and learning mechanisms remain crucial topics of investigation. In this paper, we study the ability of Transformers to learn pseudo-random number sequences from linear congruential generators (LCGs), defined by the recurrence relation $x_{t+1} = a x_t + c \\;\mathrm{mod}\\; m$. We find that with sufficient architectural capacity and training data variety, Transformers can perform in-context prediction of LCG sequences with unseen moduli ($m$) and parameters ($a,c$). By analyzing the embedding layers and attention patterns, we uncover how Transformers develop algorithmic structures to learn these sequences in two scenarios of increasing complexity. First, we investigate how Transformers learn LCG sequences with unseen ($a, c$) but fixed modulus; and demonstrate successful learning up to $m = 2^{32}$. 
We find that models learn to factorize $m$ and utilize digit-wise number representations to make sequential predictions. In the second, more challenging scenario of unseen moduli, we show that Transformers can generalize to unseen moduli up to $m_{\text{test}} = 2^{16}$. In this case, the model employs a two-step strategy: first estimating the unknown modulus from the context, then utilizing prime factorizations to generate predictions. For this task, we observe a sharp transition in the accuracy at a critical depth $d= 3$. We also find that the number of in-context sequence elements needed to reach high accuracy scales sublinearly with the modulus.
Causal Abstraction Inference under Lossy Representations
Authors: Kevin Muyuan Xia; Elias Bareinboim
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The study of causal abstractions bridges two integral components of human intelligence: the ability to determine cause and effect, and the ability to interpret complex patterns into abstract concepts. Formally, causal abstraction frameworks define connections between complicated low-level causal models and simple high-level ones. One major limitation of most existing definitions is that they are not well-defined when considering lossy abstraction functions in which multiple low-level interventions can have different effects while mapping to the same high-level intervention (an assumption called the abstract invariance condition). In this paper, we introduce a new type of abstractions called projected abstractions that generalize existing definitions to accommodate lossy representations. We show how to construct a projected abstraction from the low-level model and how it translates equivalent observational, interventional, and counterfactual causal queries from low to high-level. Given that the true model is rarely available in practice we prove a new graphical criteria for identifying and estimating high-level causal queries from limited low-level data. Finally, we experimentally show the effectiveness of projected abstraction models in high-dimensional image settings.
The Role of Randomness in Stability
Authors: Max Hopkins; Shay Moran
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Stability is a central property in learning and statistics promising the output of an algorithm $\mathcal{A}$ does not change substantially when applied to similar datasets $S$ and $S'$. It is an elementary fact that any sufficiently stable algorithm (e.g.\ one returning the same result with high probability, satisfying privacy guarantees, etc.) must be randomized. This raises a natural question: can we quantify \textit{how much} randomness is needed for algorithmic stability? We study the randomness complexity of two influential notions of stability in learning: \textit{replicability} (which promises $\mathcal{A}$ usually outputs the same result when run over samples from the same distribution), and \textit{differential privacy} (which promises the output distribution of $\mathcal{A}$ remains similar under neighboring datasets). In particular, building on the ideas of (Dixon, Pavan, Vander Woude, and Vinodchandran ICML 2024) and (Cannone, Su, and Vadhan ITCS 2024), we prove a "weak-to-strong" boosting theorem for stability in these settings: the randomness complexity of a task $\mathcal{M}$ is tightly controlled by the best replication probability of any \textit{deterministic} algorithm solving $\mathcal{M}$, a parameter known as $\mathcal{M}$'s "global stability" (Chase, Moran, Yehudayoff FOCS 2023). Finally, we use this connection to characterize the randomness complexity of PAC Learning: a class has bounded randomness complexity iff it has finite Littlestone dimension, and moreover scales at worst logarithmically in the excess error of the learner. As a corollary, we resolve a question of (Chase, Chornomaz, Moran, and Yehudayoff STOC 2024) about the error-dependent list-replicability of agnostic learning.
Emergence in non-neural models: grokking modular arithmetic via average gradient outer product
Authors: Neil Rohit Mallinar; Daniel Beaglehole; Libin Zhu; Adityanarayanan Radhakrishnan; Parthe Pandit; Mikhail Belkin
Venue: ICML 2025 (ICML 2025 oral)

Abstract: Neural networks trained to solve modular arithmetic tasks exhibit grokking, a phenomenon where the test accuracy starts improving long after the model achieves 100% training accuracy in the training process. It is often taken as an example of "emergence", where model ability manifests sharply through a phase transition. In this work, we show that the phenomenon of grokking is not specific to neural networks nor to gradient descent-based optimization. Specifically, we show that this phenomenon occurs when learning modular arithmetic with Recursive Feature Machines (RFM), an iterative algorithm that uses the Average Gradient Outer Product (AGOP) to enable task-specific feature learning with general machine learning models. When used in conjunction with kernel machines, iterating RFM results in a fast transition from random, near zero, test accuracy to perfect test accuracy. This transition cannot be predicted from the training loss, which is identically zero, nor from the test loss, which remains constant in initial iterations. Instead, as we show, the transition is completely determined by feature learning: RFM gradually learns block-circulant features to solve modular arithmetic. Paralleling the results for RFM, we show that neural networks that solve modular arithmetic also learn block-circulant features. Furthermore, we present theoretical evidence that RFM uses such block-circulant features to implement the Fourier Multiplication Algorithm, which prior work posited as the generalizing solution neural networks learn on these tasks. Our results demonstrate that emergence can result purely from learning task-relevant features and is not specific to neural architectures nor gradient descent-based optimization methods. Furthermore, our work provides more evidence for AGOP as a key mechanism for feature learning in neural networks.
Safety-Polarized and Prioritized Reinforcement Learning
Authors: Ke Fan; Jinpeng Zhang; Xuefeng Zhang; Yunze Wu; Jingyu Cao; Yuan Zhou; Jianzhu Ma
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Motivated by the first priority of safety in many real-world applications, we propose \textsc{MaxSafe}, a chance-constrained bi-level optimization framework for safe reinforcement learning. \textsc{MaxSafe} first minimizes the unsafe probability and then maximizes the return among the safest policies. We provide a tailored Q-learning algorithm for the \textsc{MaxSafe} objective, featuring a novel learning process for \emph{optimal action masks} with theoretical convergence guarantees. To enable the application of our algorithm to large-scale experiments, we introduce two key techniques: \emph{safety polarization} and \emph{safety prioritized experience replay}. Safety polarization generalizes the optimal action masking by polarizing the Q-function, which assigns low values to unsafe state-action pairs, effectively discouraging their selection. In parallel, safety prioritized experience replay enhances the learning of optimal action masks by prioritizing samples based on temporal-difference (TD) errors derived from our proposed state-action reachability estimation functions. This approach efficiently addresses the challenges posed by sparse cost signals.  Experiments on diverse autonomous driving and safe control tasks show that our methods achieve near-maximal safety and an optimal reward-safety trade-off.
TypyBench: Evaluating LLM Type Inference for Untyped Python Repositories
Authors: Honghua Dong; Jiacheng Yang; Xun Deng; Yuhe Jiang; Gennady Pekhimenko; Fan Long; Xujie Si
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Type inference for dynamic languages like Python is a persistent challenge in software engineering. While large language models (LLMs) have shown promise in code understanding, their type inference capabilities remain underexplored. We introduce `TypyBench`, a benchmark designed to evaluate LLMs' type inference across entire Python repositories. `TypyBench` features two novel metrics: `TypeSim`, which captures nuanced semantic relationships between predicted and ground truth types, and `TypeCheck`, which assesses type consistency across codebases. Our evaluation of various LLMs on a curated dataset of 50 high-quality Python repositories reveals that, although LLMs achieve decent `TypeSim` scores, they struggle with complex nested types and exhibit significant type consistency errors. These findings suggest that future research should shift focus from improving type similarity to addressing repository-level consistency. `TypyBench` provides a foundation for this new direction, offering insights into model performance across different type complexities and usage contexts. Our code and data are available at \href{https://github.com/typybench/typybench}.
On Exact Bit-level Reversible Transformers Without Changing Architecture
Authors: Guoqiang Zhang; JP Lewis; W. Bastiaan Kleijn
Venue: ICML 2025 (ICML 2025 poster)

Abstract: In this work we present the BDIA-transformer, which is an exact bit-level reversible transformer that uses an unchanged standard architecture for inference. The basic idea is to first treat each transformer block as the Euler integration approximation for solving an ordinary differential equation (ODE) and then incorporate the technique of bidirectional integration approximation (BDIA) (originally designed for diffusion inversion) into the neural architecture, together with activation quantization to make it exactly bit-level reversible. In the training process, we let a hyper-parameter $\gamma$ in BDIA-transformer randomly take one of the two values $\{0.5, -0.5\}$ per training sample per transformer block for averaging every two consecutive integration approximations. As a result, BDIA-transformer can be viewed as training an ensemble of ODE solvers parameterized by a set of binary random variables,  which regularizes the model and results in improved validation accuracy. Lightweight side information is required to be stored in the forward process to account for binary quantization loss to enable exact bit-level reversibility.  In the inference procedure, the expectation $\mathbb{E}(\gamma)=0$ is taken to make the resulting architecture identical to transformer up to activation quantization. Our experiments in  natural language generation, image classification, and language translation show that BDIA-transformers outperform their conventional counterparts significantly in terms of validation performance while also requiring considerably less training memory. Thanks to the regularizing effect of the ensemble, the BDIA-transformer is particularly suitable for fine-tuning with limited data. Source-code can be found via \href{https://github.com/guoqiang-zhang-x/BDIA-Transformer}{this link}.