pwc-archive/papers-with-abstracts huggingface dataset:
SGD as Free Energy Minimization: A Thermodynamic View on Neural Network Training
Authors: Ildus Sadrtdinov, Ivan Klimov, Ekaterina Lobacheva, Dmitry Vetrov
Date: 2025-05-29 00:00:00
Tasks: Attribute

We present a thermodynamic interpretation of the stationary behavior of stochastic gradient descent (SGD) under fixed learning rates (LRs) in neural network training. We show that SGD implicitly minimizes a free energy function $F=U-TS$, balancing training loss $U$ and the entropy of the weights distribution $S$, with temperature $T$ determined by the LR. This perspective offers a new lens on why high LRs prevent training from converging to the loss minima and how different LRs lead to stabilization at different loss levels. We empirically validate the free energy framework on both underparameterized (UP) and overparameterized (OP) models. UP models consistently follow free energy minimization, with temperature increasing monotonically with LR, while for OP models, the temperature effectively drops to zero at low LRs, causing SGD to minimize the loss directly and converge to an optimum. We attribute this mismatch to differences in the signal-to-noise ratio of stochastic gradients near optima, supported by both a toy example and neural network experiments.
Epistemic Errors of Imperfect Multitask Learners When Distributions Shift
Authors: Sabina J. Sloman, Michele Caprio, Samuel Kaski
Date: 2025-05-29 00:00:00
Tasks: Attribute, Generalization Bounds, Transfer Learning

When data are noisy, a statistical learner's goal is to resolve epistemic uncertainty about the data it will encounter at test-time, i.e., to identify the distribution of test (target) data. Many real-world learning settings introduce sources of epistemic uncertainty that can not be resolved on the basis of training (source) data alone: The source data may arise from multiple tasks (multitask learning), the target data may differ systematically from the source data tasks (distribution shift), and/or the learner may not arrive at an accurate characterization of the source data (imperfect learning). We introduce a principled definition of epistemic error, and provide a generic, decompositional epistemic error bound. Our error bound is the first to (i) consider epistemic error specifically, (ii) accommodate all the sources of epistemic uncertainty above, and (iii) separately attribute the error to each of multiple aspects of the learning procedure and environment. As corollaries of the generic result, we provide (i) epistemic error bounds specialized to the settings of Bayesian transfer learning and distribution shift within $\epsilon$-neighborhoods, and (ii) a set of corresponding generalization bounds. Finally, we provide a novel definition of negative transfer, and validate its insights in a synthetic experimental setting.
Why Machine Learning Models Fail to Fully Capture Epistemic Uncertainty
Authors: Sebastián Jiménez, Mira Jürgens, Willem Waegeman
Date: 2025-05-29 00:00:00
Tasks: Uncertainty Quantification

In recent years various supervised learning methods that disentangle aleatoric and epistemic uncertainty based on second-order distributions have been proposed. We argue that these methods fail to capture critical components of epistemic uncertainty, particularly due to the often-neglected component of model bias. To show this, we make use of a more fine-grained taxonomy of epistemic uncertainty sources in machine learning models, and analyse how the classical bias-variance decomposition of the expected prediction error can be decomposed into different parts reflecting these uncertainties. By using a simulation-based evaluation protocol which encompasses epistemic uncertainty due to both procedural- and data-driven uncertainty components, we illustrate that current methods rarely capture the full spectrum of epistemic uncertainty. Through theoretical insights and synthetic experiments, we show that high model bias can lead to misleadingly low estimates of epistemic uncertainty, and common second-order uncertainty quantification methods systematically blur bias-induced errors into aleatoric estimates, thereby underrepresenting epistemic uncertainty. Our findings underscore that meaningful aleatoric estimates are feasible only if all relevant sources of epistemic uncertainty are properly represented.
Normalizing Flows are Capable Models for RL
Authors: Raj Ghugare, Benjamin Eysenbach
Date: 2025-05-29 00:00:00
Tasks: Imitation Learning, Reinforcement Learning (RL)

Modern reinforcement learning (RL) algorithms have found success by using powerful probabilistic models, such as transformers, energy-based models, and diffusion/flow-based models. To this end, RL researchers often choose to pay the price of accommodating these models into their algorithms -- diffusion models are expressive, but are computationally intensive due to their reliance on solving differential equations, while autoregressive transformer models are scalable but typically require learning discrete representations. Normalizing flows (NFs), by contrast, seem to provide an appealing alternative, as they enable likelihoods and sampling without solving differential equations or autoregressive architectures. However, their potential in RL has received limited attention, partly due to the prevailing belief that normalizing flows lack sufficient expressivity. We show that this is not the case. Building on recent work in NFs, we propose a single NF architecture which integrates seamlessly into RL algorithms, serving as a policy, Q-function, and occupancy measure. Our approach leads to much simpler algorithms, and achieves higher performance in imitation learning, offline, goal conditioned RL and unsupervised RL.
Comparative assessment of fairness definitions and bias mitigation strategies in machine learning-based diagnosis of Alzheimer's disease from MR images
Authors: Maria Eleftheria Vlontzou, Maria Athanasiou, Christos Davatzikos, Konstantina S. Nikita
Date: 2025-05-29 00:00:00
Tasks: Diagnostic, Fairness

The present study performs a comprehensive fairness analysis of machine learning (ML) models for the diagnosis of Mild Cognitive Impairment (MCI) and Alzheimer's disease (AD) from MRI-derived neuroimaging features. Biases associated with age, race, and gender in a multi-cohort dataset, as well as the influence of proxy features encoding these sensitive attributes, are investigated. The reliability of various fairness definitions and metrics in the identification of such biases is also assessed. Based on the most appropriate fairness measures, a comparative analysis of widely used pre-processing, in-processing, and post-processing bias mitigation strategies is performed. Moreover, a novel composite measure is introduced to quantify the trade-off between fairness and performance by considering the F1-score and the equalized odds ratio, making it appropriate for medical diagnostic applications. The obtained results reveal the existence of biases related to age and race, while no significant gender bias is observed. The deployed mitigation strategies yield varying improvements in terms of fairness across the different sensitive attributes and studied subproblems. For race and gender, Reject Option Classification improves equalized odds by 46% and 57%, respectively, and achieves harmonic mean scores of 0.75 and 0.80 in the MCI versus AD subproblem, whereas for age, in the same subproblem, adversarial debiasing yields the highest equalized odds improvement of 40% with a harmonic mean score of 0.69. Insights are provided into how variations in AD neuropathology and risk factors, associated with demographic characteristics, influence model fairness.
Subgraph Gaussian Embedding Contrast for Self-Supervised Graph Representation Learning
Authors: Shifeng Xie, Aref Einizade, Jhony H. Giraldo
Date: 2025-05-29 00:00:00
Tasks: Contrastive Learning, Graph Representation Learning, Representation Learning, Self-Supervised Learning

Graph Representation Learning (GRL) is a fundamental task in machine learning, aiming to encode high-dimensional graph-structured data into low-dimensional vectors. Self-Supervised Learning (SSL) methods are widely used in GRL because they can avoid expensive human annotation. In this work, we propose a novel Subgraph Gaussian Embedding Contrast (SubGEC) method. Our approach introduces a subgraph Gaussian embedding module, which adaptively maps subgraphs to a structured Gaussian space, ensuring the preservation of input subgraph characteristics while generating subgraphs with a controlled distribution. We then employ optimal transport distances, more precisely the Wasserstein and Gromov-Wasserstein distances, to effectively measure the similarity between subgraphs, enhancing the robustness of the contrastive learning process. Extensive experiments across multiple benchmarks demonstrate that \method~outperforms or presents competitive performance against state-of-the-art approaches. Our findings provide insights into the design of SSL methods for GRL, emphasizing the importance of the distribution of the generated contrastive pairs.
Domain-Aware Tensor Network Structure Search
Authors: Giorgos Iacovides, Wuyang Zhou, Chao Li, Qibin Zhao, Danilo Mandic
Date: 2025-05-29 00:00:00
Tasks: Tensor Networks

Tensor networks (TNs) provide efficient representations of high-dimensional data, yet identification of the optimal TN structures, the so called tensor network structure search (TN-SS) problem, remains a challenge. Current state-of-the-art (SOTA) algorithms are computationally expensive as they require extensive function evaluations, which is prohibitive for real-world applications. In addition, existing methods ignore valuable domain information inherent in real-world tensor data and lack transparency in their identified TN structures. To this end, we propose a novel TN-SS framework, termed the tnLLM, which incorporates domain information about the data and harnesses the reasoning capabilities of large language models (LLMs) to directly predict suitable TN structures. The proposed framework involves a domain-aware prompting pipeline which instructs the LLM to infer suitable TN structures based on the real-world relationships between tensor modes. In this way, our approach is capable of not only iteratively optimizing the objective function, but also generating domain-aware explanations for the identified structures. Experimental results demonstrate that tnLLM achieves comparable TN-SS objective function values with much fewer function evaluations compared to SOTA algorithms. Furthermore, we demonstrate that the LLM-enabled domain information can be used to find good initializations in the search space for sampling-based SOTA methods to accelerate their convergence while preserving theoretical performance guarantees.
Comparing the Moore-Penrose Pseudoinverse and Gradient Descent for Solving Linear Regression Problems: A Performance Analysis
Authors: Alex Adams
Date: 2025-05-29 00:00:00
Tasks: regression

This paper investigates the comparative performance of two fundamental approaches to solving linear regression problems: the closed-form Moore-Penrose pseudoinverse and the iterative gradient descent method. Linear regression is a cornerstone of predictive modeling, and the choice of solver can significantly impact efficiency and accuracy. I review and discuss the theoretical underpinnings of both methods, analyze their computational complexity, and evaluate their empirical behavior on synthetic datasets with controlled characteristics, as well as on established real-world datasets. My results delineate the conditions under which each method excels in terms of computational time, numerical stability, and predictive accuracy. This work aims to provide practical guidance for researchers and practitioners in machine learning when selecting between direct, exact solutions and iterative, approximate solutions for linear regression tasks.
Adaptive Federated LoRA in Heterogeneous Wireless Networks with Independent Sampling
Authors: Yanzhao Hou, Jiaxiang Geng, Boyu Li, Xiaofeng Tao, Juncheng Wang, Xiaodong Xu, Bing Luo
Date: 2025-05-29 00:00:00

Federated LoRA has emerged as a promising technique for efficiently fine-tuning large language models (LLMs) on distributed devices by reducing the number of trainable parameters. However, existing approaches often inadequately overlook the theoretical and practical implications of system and data heterogeneity, thereby failing to optimize the overall training efficiency, particularly in terms of wall-clock time. In this paper, we propose an adaptive federated LoRA strategy with independent client sampling to minimize the convergence wall-clock time of federated fine-tuning under both computation and communication heterogeneity. We first derive a new convergence bound for federated LoRA with arbitrary and independent client sampling, notably without requiring the stringent bounded gradient assumption. Then, we introduce an adaptive bandwidth allocation scheme that accounts for heterogeneous client resources and system bandwidth constraints. Based on the derived theory, we formulate and solve a non-convex optimization problem to jointly determine the LoRA sketching ratios and sampling probabilities, aiming to minimize wall-clock convergence time. An efficient and low-complexity algorithm is developed to approximate the solution. Finally, extensive experiments demonstrate that our approach significantly reduces wall-clock training time compared to state-of-the-art methods across various models and datasets.
Segment Policy Optimization: Effective Segment-Level Credit Assignment in RL for Large Language Models
Authors: Yiran Guo, Lijie Xu, Jie Liu, Dan Ye, Shuang Qiu
Date: 2025-05-29 00:00:00
Tasks: 2k, 4k, GSM8K, Reinforcement Learning (RL)

Enhancing the reasoning capabilities of large language models effectively using reinforcement learning (RL) remains a crucial challenge. Existing approaches primarily adopt two contrasting advantage estimation granularities: Token-level methods (e.g., PPO) aim to provide the fine-grained advantage signals but suffer from inaccurate estimation due to difficulties in training an accurate critic model. On the other extreme, trajectory-level methods (e.g., GRPO) solely rely on a coarse-grained advantage signal from the final reward, leading to imprecise credit assignment. To address these limitations, we propose Segment Policy Optimization (SPO), a novel RL framework that leverages segment-level advantage estimation at an intermediate granularity, achieving a better balance by offering more precise credit assignment than trajectory-level methods and requiring fewer estimation points than token-level methods, enabling accurate advantage estimation based on Monte Carlo (MC) without a critic model. SPO features three components with novel strategies: (1) flexible segment partition; (2) accurate segment advantage estimation; and (3) policy optimization using segment advantages, including a novel probability-mask strategy. We further instantiate SPO for two specific scenarios: (1) SPO-chain for short chain-of-thought (CoT), featuring novel cutpoint-based partition and chain-based advantage estimation, achieving $6$-$12$ percentage point improvements in accuracy over PPO and GRPO on GSM8K. (2) SPO-tree for long CoT, featuring novel tree-based advantage estimation, which significantly reduces the cost of MC estimation, achieving $7$-$11$ percentage point improvements over GRPO on MATH500 under 2K and 4K context evaluation. We make our code publicly available at https://github.com/AIFrameResearch/SPO.
Maximum Likelihood Learning of Latent Dynamics Without Reconstruction
Authors: Samo Hromadka, Kai Biegun, Lior Fox, James Heald, Maneesh Sahani
Date: 2025-05-29 00:00:00
Tasks: Scheduling, valid

We introduce a novel unsupervised learning method for time series data with latent dynamical structure: the recognition-parametrized Gaussian state space model (RP-GSSM). The RP-GSSM is a probabilistic model that learns Markovian Gaussian latents explaining statistical dependence between observations at different time steps, combining the intuition of contrastive methods with the flexible tools of probabilistic generative models. Unlike contrastive approaches, the RP-GSSM is a valid probabilistic model learned via maximum likelihood. Unlike generative approaches, the RP-GSSM has no need for an explicit network mapping from latents to observations, allowing it to focus model capacity on inference of latents. The model is both tractable and expressive: it admits exact inference thanks to its jointly Gaussian latent prior, while maintaining expressivity with an arbitrarily nonlinear neural network link between observations and latents. These qualities allow the RP-GSSM to learn task-relevant latents without ad-hoc regularization, auxiliary losses, or optimizer scheduling. We show how this approach outperforms alternatives on problems that include learning nonlinear stochastic dynamics from video, with or without background distractors. Our results position the RP-GSSM as a useful foundation model for a variety of downstream applications.
BioReason: Incentivizing Multimodal Biological Reasoning within a DNA-LLM Model
Authors: Adibvafa Fallahpour, Andrew Magnuson, Purav Gupta, Shihao Ma, Jack Naimer, Arnav Shah, Haonan Duan, Omar Ibrahim, Hani Goodarzi, Chris J. Maddison, Bo wang
Date: 2025-05-29 00:00:00
Tasks: Large Language Model, scientific discovery

Unlocking deep, interpretable biological reasoning from complex genomic data is a major AI challenge hindering scientific discovery. Current DNA foundation models, despite strong sequence representation, struggle with multi-step reasoning and lack inherent transparent, biologically intuitive explanations. We introduce BioReason, a pioneering architecture that, for the first time, deeply integrates a DNA foundation model with a Large Language Model (LLM). This novel connection enables the LLM to directly process and reason with genomic information as a fundamental input, fostering a new form of multimodal biological understanding. BioReason's sophisticated multi-step reasoning is developed through supervised fine-tuning and targeted reinforcement learning, guiding the system to generate logical, biologically coherent deductions. On biological reasoning benchmarks including KEGG-based disease pathway prediction - where accuracy improves from 88% to 97% - and variant effect prediction, BioReason demonstrates an average 15% performance gain over strong single-modality baselines. BioReason reasons over unseen biological entities and articulates decision-making through interpretable, step-by-step biological traces, offering a transformative approach for AI in biology that enables deeper mechanistic insights and accelerates testable hypothesis generation from genomic data. Data, code, and checkpoints are publicly available at https://github.com/bowang-lab/BioReason
Improving Time Series Forecasting via Instance-aware Post-hoc Revision
Authors: Zhiding Liu, Mingyue Cheng, Guanhao Zhao, Jiqian Yang, Qi Liu, Enhong Chen
Date: 2025-05-29 00:00:00
Tasks: Time Series, Time Series Forecasting

Time series forecasting plays a vital role in various real-world applications and has attracted significant attention in recent decades. While recent methods have achieved remarkable accuracy by incorporating advanced inductive biases and training strategies, we observe that instance-level variations remain a significant challenge. These variations--stemming from distribution shifts, missing data, and long-tail patterns--often lead to suboptimal forecasts for specific instances, even when overall performance appears strong. To address this issue, we propose a model-agnostic framework, PIR, designed to enhance forecasting performance through Post-forecasting Identification and Revision. Specifically, PIR first identifies biased forecasting instances by estimating their accuracy. Based on this, the framework revises the forecasts using contextual information, including covariates and historical time series, from both local and global perspectives in a post-processing fashion. Extensive experiments on real-world datasets with mainstream forecasting models demonstrate that PIR effectively mitigates instance-level errors and significantly improves forecasting reliability.
On-Policy RL with Optimal Reward Baseline
Authors: Yaru Hao, Li Dong, Xun Wu, Shaohan Huang, Zewen Chi, Furu Wei
Date: 2025-05-29 00:00:00
Tasks: Large Language Model, Mathematical Reasoning, reinforcement-learning, Reinforcement Learning

Reinforcement learning algorithms are fundamental to align large language models with human preferences and to enhance their reasoning capabilities. However, current reinforcement learning algorithms often suffer from training instability due to loose on-policy constraints and computational inefficiency due to auxiliary models. In this work, we propose On-Policy RL with Optimal reward baseline (OPO), a novel and simplified reinforcement learning algorithm designed to address these challenges. OPO emphasizes the importance of exact on-policy training, which empirically stabilizes the training process and enhances exploration. Moreover, OPO introduces the optimal reward baseline that theoretically minimizes gradient variance. We evaluate OPO on mathematical reasoning benchmarks. The results demonstrate its superior performance and training stability without additional models or regularization terms. Furthermore, OPO achieves lower policy shifts and higher output entropy, encouraging more diverse and less repetitive responses. These results highlight OPO as a promising direction for stable and effective reinforcement learning in large language model alignment and reasoning tasks. The implementation is provided at https://github.com/microsoft/LMOps/tree/main/opo.
Position: Federated Foundation Language Model Post-Training Should Focus on Open-Source Models
Authors: Nikita Agrawal, Simon Mertel, Ruben Mayer
Date: 2025-05-29 00:00:00
Tasks: Federated Learning, Language Modeling, Language Modelling, Position, Privacy Preserving

Post-training of foundation language models has emerged as a promising research domain in federated learning (FL) with the goal to enable privacy-preserving model improvements and adaptations to user's downstream tasks. Recent advances in this area adopt centralized post-training approaches that build upon black-box foundation language models where there is no access to model weights and architecture details. Although the use of black-box models has been successful in centralized post-training, their blind replication in FL raises several concerns. Our position is that using black-box models in FL contradicts the core principles of federation such as data privacy and autonomy. In this position paper, we critically analyze the usage of black-box models in federated post-training, and provide a detailed account of various aspects of openness and their implications for FL.