GenAI4ELab/papercli-papers huggingface dataset:
Beyond Confidence: Exploiting Homogeneous Pattern for Semi-Supervised Semantic Segmentation
Authors: Rui Sun; Huayu Mai; Wangkai Li; Yujia Chen; Naisong Luo; Yuan Wang; Tianzhu Zhang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The critical challenge of semi-supervised semantic segmentation lies in how to fully exploit a large volume of unlabeled data to improve the model's generalization performance for robust segmentation. Existing methods mainly rely on confidence-based scoring functions in the prediction space to filter pseudo labels, which suffer from the inherent trade-off between true and false positive rates. In this paper, we carefully design an agent construction strategy to build clean sets of correct (positive) and incorrect (negative) pseudo labels, and propose the Agent Score function (AgScore)  to measure the consensus between candidate pixels and these sets. In this way, AgScore takes a step further to capture homogeneous patterns in the embedding space, conditioned on clean positive/negative agents stemming from the prediction space, without sacrificing the merits of confidence score, yielding better trad-off. We provide theoretical analysis to understand the mechanism of AgScore, and demonstrate its effectiveness by integrating it into three semi-supervised segmentation frameworks on Pascal VOC, Cityscapes, and COCO datasets, showing consistent improvements across all data partitions.
RATE: Causal Explainability of Reward Models with Imperfect Counterfactuals
Authors: David Reber; Sean M Richardson; Todd Nief; Cristina Garbacea; Victor Veitch
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Reward models are widely used as proxies for human preferences when aligning or evaluating LLMs.
However, reward models are black boxes, and it is often unclear what, exactly, they are actually rewarding. In this paper we develop Rewrite-based Attribute Treatment Estimator (RATE) as an effective method for measuring the sensitivity of a reward model to high-level attributes of responses, such as sentiment, helpfulness, or complexity. Importantly, RATE measures the *causal* effect of an attribute on the reward. RATE uses LLMs to rewrite responses to produce imperfect counterfactuals examples that can be used to measure causal effects. A key challenge is that these rewrites are imperfect in a manner that can induce substantial bias in the estimated sensitivity of the reward model to the attribute. The core idea of RATE is to adjust for this imperfect-rewrite effect by rewriting *twice*. We establish the validity of the RATE procedure and show empirically that it is an effective estimator.
Data-driven Design of Randomized Control Trials with Guaranteed Treatment Effects
Authors: Santiago Cortes-Gomez; Naveen Janaki Raman; Aarti Singh; Bryan Wilder
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Randomized controlled trials (RCTs) generate guarantees for treatment effects. However, RCTs often spend unnecessary resources exploring sub-optimal treatments, which can reduce the power of treatment guarantees. To address this, we propose a two-stage RCT design. In the first stage, a data-driven screening procedure prunes low-impact treatments, while the second stage focuses on developing high-probability lower bounds for the best-performing treatment effect. 
Unlike existing adaptive RCT frameworks, our method is simple enough to be implemented in scenarios with limited adaptivity.
We derive optimal designs for two-stage RCTs and demonstrate how such designs can be implemented through sample splitting.
Empirically, we demonstrate that two-stage designs improve upon single-stage approaches, especially for scenarios where domain knowledge is available through a prior. Our work is thus, a simple yet effective design for RCTs, optimizing for the ability to certify with high probability the largest possible treatment effect for at least one of the arms studied.
An analytic theory of creativity in convolutional diffusion models
Authors: Mason Kamb; Surya Ganguli
Venue: ICML 2025 (ICML 2025 oral)

Abstract: We obtain an analytic, interpretable and predictive theory of creativity in convolutional diffusion models. Indeed, score-matching diffusion models can generate highly original images that lie far from their training data.  However, optimal score-matching theory suggests that these models should only be able to produce memorized training examples. To reconcile this theory-experiment gap, we identify two simple inductive biases, locality and equivariance, that: (1) induce a form of combinatorial creativity by preventing optimal score-matching; (2) result in fully analytic, completely mechanistically interpretable, local score (LS) and equivariant local score (ELS) machines that, (3) after calibrating a single time-dependent hyperparameter can quantitatively predict the outputs of trained convolution only diffusion models (like ResNets and UNets) with high accuracy (median $r^2$ of $0.95, 0.94, 0.94, 0.96$ for our top model on CIFAR10, FashionMNIST, MNIST, and CelebA). Our model reveals a {\it locally consistent patch mosaic} mechanism of creativity, in which diffusion models create exponentially many novel images by mixing and matching different local training set patches at different scales and image locations. Our theory also partially predicts the outputs of pre-trained self-attention enabled UNets (median $r^2 \sim 0.77$ on CIFAR10), revealing an intriguing role for attention in carving out semantic coherence from local patch mosaics.
Optimization for Neural Operators can Benefit from Width
Authors: Pedro Cisneros-Velarde; Bhavesh Shrimali; Arindam Banerjee
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Neural Operators that directly learn mappings between function spaces, such as Deep Operator Networks (DONs) and Fourier Neural Operators (FNOs), have received considerable attention. Despite the universal approximation guarantees for DONs and FNOs, there is currently no optimization convergence guarantee for learning such networks using gradient descent (GD). In this paper, we address this open problem by presenting a unified framework for optimization based on GD and applying it to establish convergence guarantees for both DONs and FNOs. In particular, we show that the losses associated with both of these neural operators satisfy two conditions—restricted strong convexity (RSC) and smoothness—that guarantee a decrease on their loss values due to GD. Remarkably, these two conditions are satisfied for each neural operator due to different reasons associated with the architectural differences of the respective models. One takeaway that emerges from the theory is that wider networks benefit optimization convergence guarantees for both DONs and FNOs. We present empirical results on canonical operator learning problems to support our theoretical results and find that larger widths benefit training.
Armijo Line-search Can Make (Stochastic) Gradient Descent Provably Faster
Authors: Sharan Vaswani; Reza Babanezhad Harikandeh
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Armijo line-search (Armijo-LS) is a standard method to set the step-size for gradient descent (GD). For smooth functions, Armijo-LS alleviates the need to know the global smoothness constant $L$ and adapts to the ``local'' smoothness, enabling GD to converge faster. Existing theoretical analyses show that GD with Armijo-LS ($\texttt{GD-LS}$) can result in constant factor improvements over GD with a $1/L$ step-size (denoted as $\texttt{GD(1/L)}$). We strengthen these results and show that if the objective function satisfies a certain non-uniform smoothness condition, $\texttt{GD-LS}$ can result in a faster convergence rate than $\texttt{GD(1/L)}$. In particular, we prove that for convex objectives corresponding to logistic regression and multi-class classification, $\texttt{GD-LS}$ can converge to the optimum at a linear rate, and hence improves over the sublinear convergence of $\texttt{GD(1/L)}$. Furthermore, for non-convex objectives satisfying gradient domination (e.g., those corresponding to the softmax policy gradient in RL or generalized linear models with a logistic link function), $\texttt{GD-LS}$ can match the fast convergence of algorithms tailored for these specific settings. Finally, we analyze the convergence of stochastic GD with a stochastic line-search on convex losses under the interpolation assumption.
Feature learning from non-Gaussian inputs: the case of Independent Component Analysis in high dimensions
Authors: Fabiola Ricci; Lorenzo Bardone; Sebastian Goldt
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Deep neural networks learn structured features from complex, non-Gaussian inputs, but the mechanisms behind this process remain poorly understood. 
  Our work is motivated by the observation that the first-layer filters learnt by deep convolutional neural networks from natural images resemble those learnt by independent component analysis (ICA), a simple unsupervised method that seeks the most non-Gaussian projections of its inputs. 
  This similarity suggests that ICA provides a simple, yet principled model for studying feature learning. 
  Here, we leverage this connection to investigate the interplay between data structure and optimisation in feature learning for the most popular ICA algorithm, FastICA, and stochastic gradient descent (SGD), which is used to train deep networks. 
  We rigorously establish that FastICA requires at least $n\gtrsim d^4$ samples to recover a single non-Gaussian direction from $d$-dimensional inputs on a simple synthetic data model. We show that vanilla online SGD outperforms FastICA, and prove that the optimal sample complexity $n\gtrsim d^2$ can be reached by smoothing the loss, albeit in a data-dependent way. We finally demonstrate the existence of a search phase for FastICA on ImageNet, and discuss how the strong non-Gaussianity of said images compensates for the poor sample complexity of FastICA.
Direct Prediction Set Minimization via Bilevel Conformal Classifier Training
Authors: Yuanjie Shi; Hooman Shahrokhi; Xuesong Jia; Xiongzhi Chen; Jana Doppa; Yan Yan
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Conformal prediction (CP) is a promising uncertainty quantification framework which works as a wrapper around a black-box classifier to construct prediction sets (i.e., subset of candidate classes) with provable guarantees. 
However, standard calibration methods for CP tend to produce large prediction sets which makes them less useful in practice. 
This paper considers the problem of integrating conformal principles into the training process of deep classifiers to directly minimize the size of prediction sets. 
We formulate conformal training as a bilevel optimization problem and propose the {\em Direct Prediction Set Minimization (DPSM)} algorithm to solve it. 
The key insight behind DPSM is to minimize a measure of the prediction set size (upper level) that is conditioned on the learned quantile of conformity scores (lower level). 
We analyze that DPSM has a learning bound of $O(1/\sqrt{n})$ (with $n$ training samples),
while prior conformal training methods based on stochastic approximation for the quantile has a bound of $\Omega(1/s)$ (with batch size $s$ and typically $s \ll \sqrt{n}$).
Experiments on various benchmark datasets and deep models show that DPSM significantly outperforms the best prior conformal training baseline with $20.46\\%\downarrow$ in the prediction set size and validates our theory.
MASS: Mathematical Data Selection via Skill Graphs for Pretraining Large Language Models
Authors: Jiazheng Li; Lu Yu; Qing Cui; Zhiqiang Zhang; JUN ZHOU; Yanfang Ye; Chuxu Zhang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: High-quality data plays a critical role in the pretraining and fine-tuning of large language models (LLMs), even determining their performance ceiling to some degree. Consequently, numerous data selection methods have been proposed to identify subsets of data that can effectively and efficiently enhance model performance. However, most of these methods focus on general data selection and tend to overlook the specific nuances of domain-related data. In this paper, we introduce MASS, a Mathematical data Selection framework using the Skill graph for pretraining LLMs in the mathematical reasoning domain. By taking into account the unique characteristics of mathematics and reasoning, we construct a skill graph that captures the mathematical skills and their interrelations from a reference dataset. This skill graph guides us in assigning quality scores to the target dataset, enabling us to select the top-ranked subset which is further used to pretrain LLMs. Experimental results demonstrate the efficiency and effectiveness of MASS across different model sizes (1B and 7B) and pretraining datasets (web data and synthetic data). Specifically, in terms of efficiency, models trained on subsets selected by MASS can achieve similar performance to models trained on the original datasets, with a significant reduction in the number of trained tokens - ranging from 50\% to 70\% fewer tokens. In terms of effectiveness, when trained on the same amount of tokens, models trained on the data selected by MASS outperform those trained on the original datasets by 3.3\% to 5.9\%. These results underscore the potential of MASS to improve both the efficiency and effectiveness of pretraining LLMs.
The Impact of On-Policy Parallelized Data Collection on Deep Reinforcement Learning Networks
Authors: Walter Mayor; Johan Obando-Ceron; Aaron Courville; Pablo Samuel Castro
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The use of parallel actors for data collection has been an effective technique used in reinforcement learning (RL) algorithms. The manner in which data is collected in these algorithms, controlled via the number of parallel environments and the rollout length, induces a form of bias-variance trade-off; the number of training passes over the collected data, on the other hand, must strike a balance between sample efficiency and overfitting. We conduct an empirical analysis of these trade-offs on PPO, one of the most popular RL algorithms that uses parallel actors, and establish connections to network plasticity and, more generally, optimization stability. We examine its impact on network architectures, as well as the hyper-parameter sensitivity when scaling data. Our analyses indicate that larger dataset sizes can increase final performance across a variety of settings, and that scaling parallel environments is more effective than increasing rollout lengths. These findings highlight the critical role of data collection strategies in improving agent performance.
A Checks-and-Balances Framework for Context-Aware Ethical AI Alignment
Authors: Edward Y Chang
Venue: ICML 2025 (ICML 2025 poster)

Abstract: This paper introduces a checks-and-balances framework for ethical alignment of Large Language Models (LLMs), inspired by three-branch governmental systems. It implements three independent yet interacting components: LLMs as the executive branch for knowledge generation, DIKE as the legislative branch establishing ethical guardrails, and ERIS as the judicial branch for contextual interpretation. Beyond structural separation, we address a fundamental challenge: regulating emotion to shape behaviors. Drawing from psychological theories where managing emotional responses prevents harmful behaviors, we develop a self-supervised learning pipeline that maps emotions to linguistic behaviors, enabling precise behavioral modulation through emotional conditioning. By integrating this approach with adversarial testing, our framework demonstrates how DIKE and ERIS direct linguistic behaviors toward ethical outcomes while preserving independence throughout knowledge generation, ethical oversight, and contextual interpretation.
Constant Stepsize Local GD for Logistic Regression: Acceleration by Instability
Authors: Michael Crawshaw; Blake Woodworth; Mingrui Liu
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Existing analysis of Local (Stochastic) Gradient Descent for heterogeneous objectives requires stepsizes $\eta \leq 1/K$ where $K$ is the communication interval, which ensures monotonic decrease of the objective. In contrast, we analyze Local Gradient Descent for logistic regression with separable, heterogeneous data using any stepsize $\eta > 0$. With $R$ communication rounds and $M$ clients, we show convergence at a rate $\mathcal{O}(1/\eta K R)$ after an initial unstable phase lasting for $\widetilde{\mathcal{O}}(\eta K M)$ rounds. This improves upon the existing $\mathcal{O}(1/R)$ rate for general smooth, convex objectives. Our analysis parallels the single machine analysis of Wu et al. (2024) in which instability is caused by extremely large stepsizes, but in our setting another source of instability is large local updates with heterogeneous objectives.
Scaling Value Iteration Networks to 5000 Layers for Extreme Long-Term Planning
Authors: Yuhui Wang; Qingyuan Wu; Dylan R. Ashley; Francesco Faccio; Weida Li; Chao Huang; Jürgen Schmidhuber
Venue: ICML 2025 (ICML 2025 poster)

Abstract: The Value Iteration Network (VIN) is an end-to-end differentiable neural network architecture for planning. It exhibits strong generalization to unseen domains by incorporating a differentiable planning module that operates on a latent Markov Decision Process (MDP). However, VINs struggle to scale to long-term and large-scale planning tasks, such as navigating a $100\times 100$ maze---a task that typically requires thousands of planning steps to solve. We observe that this deficiency is due to two issues: the representation capacity of the latent MDP and the planning module's depth. We address these by augmenting the latent MDP with a dynamic transition kernel, dramatically improving its representational capacity, and, to mitigate the vanishing gradient problem, introduce an "adaptive highway loss" that constructs skip connections to improve gradient flow. We evaluate our method on 2D/3D maze navigation environments, continuous control, and the real-world Lunar rover navigation task. We find that our new method, named Dynamic Transition VIN (DT-VIN), scales to 5000 layers and solves challenging versions of the above tasks. Altogether, we believe that DT-VIN represents a concrete step forward in performing long-term large-scale planning in complex environments.
A Versatile Influence Function for Data Attribution with Non-Decomposable Loss
Authors: Junwei Deng; Weijing Tang; Jiaqi W. Ma
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Influence function, a technique rooted in robust statistics, has been adapted in modern machine learning for a novel application: data attribution---quantifying how individual training data points affect a model's predictions. However, the common derivation of influence functions in the data attribution literature is limited to loss functions that decompose into a sum of individual data point losses, with the most prominent examples known as M-estimators. This restricts the application of influence functions to more complex learning objectives, which we refer to as non-decomposable losses, such as contrastive or ranking losses, where a unit loss term depends on multiple data points and cannot be decomposed further. In this work, we bridge this gap by revisiting the general formulation of influence function from robust statistics, which extends beyond M-estimators. Based on this formulation, we propose a novel method, the Versatile Influence Function (VIF), that can be straightforwardly applied to machine learning models trained with any non-decomposable loss. In comparison to the classical approach in statistics, the proposed VIF is designed to fully leverage the power of auto-differentiation, hereby eliminating the need for case-specific derivations of each loss function. We demonstrate the effectiveness of VIF across three examples: Cox regression for survival analysis, node embedding for network analysis, and listwise learning-to-rank for information retrieval. In all cases, the influence estimated by VIF closely resembles the results obtained by brute-force leave-one-out retraining, while being up to 1000 times faster to compute. We believe VIF represents a significant advancement in data attribution, enabling efficient influence-function-based attribution across a wide range of machine learning paradigms, with broad potential for practical use cases.
Adaptive Flow Matching for Resolving Small-Scale Physics
Authors: Stathi Fotiadis; Noah D Brenowitz; Tomas Geffner; Yair Cohen; Michael Pritchard; Arash Vahdat; Morteza Mardani
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Conditional diffusion and flow models are effective for super-resolving small-scale details in natural images. However, in physical sciences such as weather, three major challenges arise: (i) spatially misaligned input-output distributions (PDEs at different resolutions lead to divergent trajectories), (ii) misaligned and distinct input-output channels (channel synthesis), (iii) several channels with diverse stochasticity scales (multiscale). To address these, we propose to first encode inputs into a latent base distribution that is closer to the target, then apply Flow Matching to generate small-scale physics. The encoder captures deterministic components, while Flow Matching adds stochastic details. To handle uncertainty in the deterministic part, we inject noise via an adaptive noise scaling mechanism, dynamically adjusted by maximum-likelihood estimates of the encoder’s predictions. Experiments on real-world weather data (including super-resolution from 25 km to 2 km scales in Taiwan) and in synthetic Kolmogorov flow datasets show that our proposed Adaptive Flow Matching (AFM) framework outperforms existing methods and produces better-calibrated ensembles.
Validating Mechanistic Interpretations: An Axiomatic Approach
Authors: Nils Palumbo; Ravi Mangal; Zifan Wang; Saranya Vijayakumar; Corina S. Pasareanu; Somesh Jha
Venue: ICML 2025 (ICML 2025 poster)

Abstract: Mechanistic interpretability aims to reverse engineer the computation performed by a neural network in terms of its internal components. Although there is a growing body of research on mechanistic interpretation of neural networks, the notion of a *mechanistic interpretation* itself is often ad-hoc. Inspired by the notion of abstract interpretation from the program analysis literature that aims to develop approximate semantics for programs, we give a set of axioms that formally characterize a mechanistic interpretation as a description that approximately captures the semantics of the neural network under analysis in a compositional manner. We demonstrate the applicability of these axioms for validating mechanistic interpretations on an existing, well-known interpretability study as well as on a new case study involving a Transformer-based model trained to solve the well-known 2-SAT problem.
Primal-Dual Neural Algorithmic Reasoning
Authors: Yu He; Ellen Vitercik
Venue: ICML 2025 (ICML 2025 spotlightposter)

Abstract: Neural Algorithmic Reasoning (NAR) trains neural networks to simulate classical algorithms, enabling structured and interpretable reasoning over complex data. While prior research has predominantly focused on learning exact algorithms for polynomial-time-solvable problems, extending NAR to harder problems remains an open challenge. In this work, we introduce a general NAR framework grounded in the primal-dual paradigm, a classical method for designing efficient approximation algorithms. By leveraging a bipartite representation between primal and dual variables, we establish an alignment between primal-dual algorithms and Graph Neural Networks. Furthermore, we incorporate optimal solutions from small instances to greatly enhance the model’s reasoning capabilities. Our empirical results demonstrate that our model not only simulates but also outperforms approximation algorithms for multiple tasks, exhibiting robust generalization to larger and out-of-distribution graphs. Moreover, we highlight the framework’s practical utility by integrating it with commercial solvers and applying it to real-world datasets.