pwc-archive/papers-with-abstracts huggingface dataset:
Addressing the Current Challenges of Quantum Machine Learning through Multi-Chip Ensembles
Authors: Junghoon Justin Park, Jiook Cha, Samuel Yen-Chi Chen, Huan-Hsin Tseng, Shinjae Yoo
Date: 2025-05-13 00:00:00
Tasks: EEG, Quantum Machine Learning

Practical Quantum Machine Learning (QML) is challenged by noise, limited scalability, and poor trainability in Variational Quantum Circuits (VQCs) on current hardware. We propose a multi-chip ensemble VQC framework that systematically overcomes these hurdles. By partitioning high-dimensional computations across ensembles of smaller, independently operating quantum chips and leveraging controlled inter-chip entanglement boundaries, our approach demonstrably mitigates barren plateaus, enhances generalization, and uniquely reduces both quantum error bias and variance simultaneously without additional mitigation overhead. This allows for robust processing of large-scale data, as validated on standard benchmarks (MNIST, FashionMNIST, CIFAR-10) and a real-world PhysioNet EEG dataset, aligning with emerging modular quantum hardware and paving the way for more scalable QML.
Generative Molecular Design with Steerable and Granular Synthesizability Control
Authors: Jeff Guo, Víctor Sabanza-Gil, Zlatko Jončev, Jeremy S. Luterbacher, Philippe Schwaller
Date: 2025-05-13 00:00:00
Tasks: GPU

Synthesizability in small molecule generative design remains a bottleneck. Existing works that do consider synthesizability can output predicted synthesis routes for generated molecules. However, there has been minimal attention in addressing the ease of synthesis and enabling flexibility to incorporate desired reaction constraints. In this work, we propose a small molecule generative design framework that enables steerable and granular synthesizability control. Generated molecules satisfy arbitrary multi-parameter optimization objectives with predicted synthesis routes containing pre-defined allowed reactions, while optionally avoiding others. One can also enforce that all reactions belong to a pre-defined set. We show the capability to mix-and-match these reaction constraints across the most common medicinal chemistry transformations. Next, we show how our framework can be used to valorize industrial byproducts towards de novo optimized molecules. Going further, we demonstrate how granular control over synthesizability constraints can loosely mimic virtual screening of ultra-large make-on-demand libraries. Using only a single GPU, we generate and dock 15k molecules to identify promising candidates in Freedom 4.0 constituting 142B make-on-demand molecules (assessing only 0.00001% of the library). Generated molecules satisfying the reaction constraints have > 90% exact match rate. Lastly, we benchmark our framework against recent synthesizability-constrained generative models and demonstrate the highest sample efficiency even when imposing the additional constraint that all molecules must be synthesizable from a single reaction type. The main theme is demonstrating that a pre-trained generalist molecular generative model can be incentivized to generate property-optimized small molecules under challenging synthesizability constraints through reinforcement learning.
SPAT: Sensitivity-based Multihead-attention Pruning on Time Series Forecasting Models
Authors: Suhan Guo, Jiahong Deng, Mengjun Yi, Furao Shen, Jian Zhao
Date: 2025-05-13 00:00:00
Tasks: Mamba, Multivariate Time Series Forecasting, Sensitivity, Time Series, Time Series Forecasting

Attention-based architectures have achieved superior performance in multivariate time series forecasting but are computationally expensive. Techniques such as patching and adaptive masking have been developed to reduce their sizes and latencies. In this work, we propose a structured pruning method, SPAT ($\textbf{S}$ensitivity $\textbf{P}$runer for $\textbf{At}$tention), which selectively removes redundant attention mechanisms and yields highly effective models. Different from previous approaches, SPAT aims to remove the entire attention module, which reduces the risk of overfitting and enables speed-up without demanding specialized hardware. We propose a dynamic sensitivity metric, $\textbf{S}$ensitivity $\textbf{E}$nhanced $\textbf{N}$ormalized $\textbf{D}$ispersion (SEND) that measures the importance of each attention module during the pre-training phase. Experiments on multivariate datasets demonstrate that SPAT-pruned models achieve reductions of 2.842% in MSE, 1.996% in MAE, and 35.274% in FLOPs. Furthermore, SPAT-pruned models outperform existing lightweight, Mamba-based and LLM-based SOTA methods in both standard and zero-shot inference, highlighting the importance of retaining only the most effective attention mechanisms. We have made our code publicly available https://anonymous.4open.science/r/SPAT-6042.
Implet: A Post-hoc Subsequence Explainer for Time Series Models
Authors: Fanyu Meng, Ziwen Kan, Shahbaz Rezaei, Zhaodan Kong, Xin Chen, Xin Liu
Date: 2025-05-13 00:00:00
Tasks: Time Series, Time Series Classification

Explainability in time series models is crucial for fostering trust, facilitating debugging, and ensuring interpretability in real-world applications. In this work, we introduce Implet, a novel post-hoc explainer that generates accurate and concise subsequence-level explanations for time series models. Our approach identifies critical temporal segments that significantly contribute to the model's predictions, providing enhanced interpretability beyond traditional feature-attribution methods. Based on it, we propose a cohort-based (group-level) explanation framework designed to further improve the conciseness and interpretability of our explanations. We evaluate Implet on several standard time-series classification benchmarks, demonstrating its effectiveness in improving interpretability. The code is available at https://github.com/LbzSteven/implet
Sensitivity-Constrained Fourier Neural Operators for Forward and Inverse Problems in Parametric Differential Equations
Authors: Abdolmehdi Behroozi, Chaopeng Shen and, Daniel Kifer
Date: 2025-05-13 00:00:00
Tasks: Sensitivity

Parametric differential equations of the form du/dt = f(u, x, t, p) are fundamental in science and engineering. While deep learning frameworks such as the Fourier Neural Operator (FNO) can efficiently approximate solutions, they struggle with inverse problems, sensitivity estimation (du/dp), and concept drift. We address these limitations by introducing a sensitivity-based regularization strategy, called Sensitivity-Constrained Fourier Neural Operators (SC-FNO). SC-FNO achieves high accuracy in predicting solution paths and consistently outperforms standard FNO and FNO with physics-informed regularization. It improves performance in parameter inversion tasks, scales to high-dimensional parameter spaces (tested with up to 82 parameters), and reduces both data and training requirements. These gains are achieved with a modest increase in training time (30% to 130% per epoch) and generalize across various types of differential equations and neural operators. Code and selected experiments are available at: https://github.com/AMBehroozi/SC_Neural_Operators
Towards Foundation Models for Experimental Readout Systems Combining Discrete and Continuous Data
Authors: James Giroux, Cristiano Fanelli
Date: 2025-05-13 00:00:00

We present a (proto) Foundation Model for Nuclear Physics, capable of operating on low-level detector inputs from Imaging Cherenkov Detectors at the future Electron Ion Collider. To address limitations in existing next-token prediction approaches-namely resolution loss from VQ-VAE tokenization and lack of conditional generation-we propose three key innovations: (i) separate vocabularies for discrete spatial features and continuous variates, combined via Causal Multi-Head Cross-Attention (CMHCA), (ii) continuous kinematic conditioning through prepended context embeddings, and (iii) scalable and simple, high-resolution continuous variate tokenization without joint vocabulary inflation. Our model enables fast, high-fidelity generation of pixel and time sequences for Cherenkov photons, validated through closure tests in the High Performance DIRC. We also show our model generalizes to reconstruction tasks such as pion and kaon identification, in which we show its ability to leverage fine-tuning.
Preference Optimization for Combinatorial Optimization Problems
Authors: Mingjun Pan, Guanquan Lin, You-Wei Luo, Bin Zhu, Zhien Dai, Lijun Sun, Chun Yuan
Date: 2025-05-13 00:00:00
Tasks: Combinatorial Optimization, Reinforcement Learning (RL), Traveling Salesman Problem

Reinforcement Learning (RL) has emerged as a powerful tool for neural combinatorial optimization, enabling models to learn heuristics that solve complex problems without requiring expert knowledge. Despite significant progress, existing RL approaches face challenges such as diminishing reward signals and inefficient exploration in vast combinatorial action spaces, leading to inefficiency. In this paper, we propose Preference Optimization, a novel method that transforms quantitative reward signals into qualitative preference signals via statistical comparison modeling, emphasizing the superiority among sampled solutions. Methodologically, by reparameterizing the reward function in terms of policy and utilizing preference models, we formulate an entropy-regularized RL objective that aligns the policy directly with preferences while avoiding intractable computations. Furthermore, we integrate local search techniques into the fine-tuning rather than post-processing to generate high-quality preference pairs, helping the policy escape local optima. Empirical results on various benchmarks, such as the Traveling Salesman Problem (TSP), the Capacitated Vehicle Routing Problem (CVRP) and the Flexible Flow Shop Problem (FFSP), demonstrate that our method significantly outperforms existing RL algorithms, achieving superior convergence efficiency and solution quality.
Contrastive Normalizing Flows for Uncertainty-Aware Parameter Estimation
Authors: Ibrahim Elsharkawy, Yonatan Kahn
Date: 2025-05-13 00:00:00
Tasks: parameter estimation, Robust classification, Uncertainty Quantification

Estimating physical parameters from data is a crucial application of machine learning (ML) in the physical sciences. However, systematic uncertainties, such as detector miscalibration, induce data distribution distortions that can erode statistical precision. In both high-energy physics (HEP) and broader ML contexts, achieving uncertainty-aware parameter estimation under these domain shifts remains an open problem. In this work, we address this challenge of uncertainty-aware parameter estimation for a broad set of tasks critical for HEP. We introduce a novel approach based on Contrastive Normalizing Flows (CNFs), which achieves top performance on the HiggsML Uncertainty Challenge dataset. Building on the insight that a binary classifier can approximate the model parameter likelihood ratio, we address the practical limitations of expressivity and the high cost of simulating high-dimensional parameter grids by embedding data and parameters in a learned CNF mapping. This mapping yields a tunable contrastive distribution that enables robust classification under shifted data distributions. Through a combination of theoretical analysis and empirical evaluations, we demonstrate that CNFs, when coupled with a classifier and established frequentist techniques, provide principled parameter estimation and uncertainty quantification through classification that is robust to data distribution distortions.
Continuous Temporal Learning of Probability Distributions via Neural ODEs with Applications in Continuous Glucose Monitoring Data
Authors: Antonio Álvarez-López, Marcos Matabuena
Date: 2025-05-13 00:00:00

Modeling the dynamics of probability distributions from time-dependent data samples is a fundamental problem in many fields, including digital health. The goal is to analyze how the distribution of a biomarker, such as glucose, changes over time and how these changes may reflect the progression of chronic diseases like diabetes. We introduce a probabilistic model based on a Gaussian mixture that captures the evolution of a continuous-time stochastic process. Our approach combines a non-parametric estimate of the distribution, obtained with Maximum Mean Discrepancy (MMD), and a Neural Ordinary Differential Equation (Neural ODE) that governs the temporal evolution of the mixture weights. The model is highly interpretable, detects subtle distribution shifts, and remains computationally efficient. Simulation studies show that our method matches or surpasses the estimation accuracy of state-of-the-art, less interpretable techniques such as normalizing flows and non-parametric kernel density estimators. We further demonstrate its utility using data from a digital clinical trial, revealing how interventions affect the time-dependent distribution of glucose levels. The proposed method enables rigorous comparisons between control and treatment groups from both mathematical and clinical perspectives, offering novel longitudinal characterizations that existing approaches cannot achieve.
Uncertainty-Aware Surrogate-based Amortized Bayesian Inference for Computationally Expensive Models
Authors: Stefania Scheurer, Philipp Reiser, Tim Brünnette, Wolfgang Nowak, Anneli Guthke, Paul-Christian Bürkner
Date: 2025-05-13 00:00:00
Tasks: Bayesian Inference

Bayesian inference typically relies on a large number of model evaluations to estimate posterior distributions. Established methods like Markov Chain Monte Carlo (MCMC) and Amortized Bayesian Inference (ABI) can become computationally challenging. While ABI enables fast inference after training, generating sufficient training data still requires thousands of model simulations, which is infeasible for expensive models. Surrogate models offer a solution by providing approximate simulations at a lower computational cost, allowing the generation of large data sets for training. However, the introduced approximation errors and uncertainties can lead to overconfident posterior estimates. To address this, we propose Uncertainty-Aware Surrogate-based Amortized Bayesian Inference (UA-SABI) - a framework that combines surrogate modeling and ABI while explicitly quantifying and propagating surrogate uncertainties through the inference pipeline. Our experiments show that this approach enables reliable, fast, and repeated Bayesian inference for computationally expensive models, even under tight time constraints.
Revealing economic facts: LLMs know more than they say
Authors: Marcus Buckmann, Quynh Anh Nguyen, Edward Hill
Date: 2025-05-13 00:00:00
Tasks: Imputation, Super-Resolution, Transfer Learning

We investigate whether the hidden states of large language models (LLMs) can be used to estimate and impute economic and financial statistics. Focusing on county-level (e.g. unemployment) and firm-level (e.g. total assets) variables, we show that a simple linear model trained on the hidden states of open-source LLMs outperforms the models' text outputs. This suggests that hidden states capture richer economic information than the responses of the LLMs reveal directly. A learning curve analysis indicates that only a few dozen labelled examples are sufficient for training. We also propose a transfer learning method that improves estimation accuracy without requiring any labelled data for the target variable. Finally, we demonstrate the practical utility of hidden-state representations in super-resolution and data imputation tasks.
Scaling Context, Not Parameters: Training a Compact 7B Language Model for Efficient Long-Context Processing
Authors: Chen Wu, Yin Song
Date: 2025-05-13 00:00:00
Tasks: Face Model, In-Context Learning, Language Modeling, Language Modelling, RAG, Retrieval

We present MegaBeam-Mistral-7B, a language model that supports 512K-token context length. Our work addresses practical limitations in long-context training, supporting real-world tasks such as compliance monitoring and verification. Evaluated on three long-context benchmarks, our 7B-parameter model demonstrates superior in-context learning performance on HELMET and robust retrieval and tracing capability on RULER. It is currently the only open model to achieve competitive long-range reasoning on BABILong at 512K context length without RAG or targeted fine-tuning. Released as fully open source under the Apache 2.0 license, the model has been downloaded over 100,000 times on Hugging Face. Model available at: https://huggingface.co/aws-prototyping/MegaBeam-Mistral-7B-512k
Modular Federated Learning: A Meta-Framework Perspective
Authors: Frederico Vicente, Cláudia Soares, Dušan Jakovetić
Date: 2025-05-13 00:00:00
Tasks: Federated Learning, Survey

Federated Learning (FL) enables distributed machine learning training while preserving privacy, representing a paradigm shift for data-sensitive and decentralized environments. Despite its rapid advancements, FL remains a complex and multifaceted field, requiring a structured understanding of its methodologies, challenges, and applications. In this survey, we introduce a meta-framework perspective, conceptualising FL as a composition of modular components that systematically address core aspects such as communication, optimisation, security, and privacy. We provide a historical contextualisation of FL, tracing its evolution from distributed optimisation to modern distributed learning paradigms. Additionally, we propose a novel taxonomy distinguishing Aggregation from Alignment, introducing the concept of alignment as a fundamental operator alongside aggregation. To bridge theory with practice, we explore available FL frameworks in Python, facilitating real-world implementation. Finally, we systematise key challenges across FL sub-fields, providing insights into open research questions throughout the meta-framework modules. By structuring FL within a meta-framework of modular components and emphasising the dual role of Aggregation and Alignment, this survey provides a holistic and adaptable foundation for understanding and advancing FL research and deployment.
Credit Assignment and Efficient Exploration based on Influence Scope in Multi-agent Reinforcement Learning
Authors: Shuai Han, Mehdi Dastani, Shihan Wang
Date: 2025-05-13 00:00:00
Tasks: Efficient Exploration, Multi-agent Reinforcement Learning

Training cooperative agents in sparse-reward scenarios poses significant challenges for multi-agent reinforcement learning (MARL). Without clear feedback on actions at each step in sparse-reward setting, previous methods struggle with precise credit assignment among agents and effective exploration. In this paper, we introduce a novel method to deal with both credit assignment and exploration problems in reward-sparse domains. Accordingly, we propose an algorithm that calculates the Influence Scope of Agents (ISA) on states by taking specific value of the dimensions/attributes of states that can be influenced by individual agents. The mutual dependence between agents' actions and state attributes are then used to calculate the credit assignment and to delimit the exploration space for each individual agent. We then evaluate ISA in a variety of sparse-reward multi-agent scenarios. The results show that our method significantly outperforms the state-of-art baselines.
Cost Function Estimation Using Inverse Reinforcement Learning with Minimal Observations
Authors: Sarmad Mehrdad, Avadesh Meduri, Ludovic Righetti
Date: 2025-05-13 00:00:00

We present an iterative inverse reinforcement learning algorithm to infer optimal cost functions in continuous spaces. Based on a popular maximum entropy criteria, our approach iteratively finds a weight improvement step and proposes a method to find an appropriate step size that ensures learned cost function features remain similar to the demonstrated trajectory features. In contrast to similar approaches, our algorithm can individually tune the effectiveness of each observation for the partition function and does not need a large sample set, enabling faster learning. We generate sample trajectories by solving an optimal control problem instead of random sampling, leading to more informative trajectories. The performance of our method is compared to two state of the art algorithms to demonstrate its benefits in several simulated environments.
neuralGAM: An R Package for Fitting Generalized Additive Neural Networks
Authors: Ines Ortega-Fernandez, Marta Sestelo
Date: 2025-05-13 00:00:00
Tasks: Additive models, Anomaly Detection

Nowadays, Neural Networks are considered one of the most effective methods for various tasks such as anomaly detection, computer-aided disease detection, or natural language processing. However, these networks suffer from the ``black-box'' problem which makes it difficult to understand how they make decisions. In order to solve this issue, an R package called neuralGAM is introduced. This package implements a Neural Network topology based on Generalized Additive Models, allowing to fit an independent Neural Network to estimate the contribution of each feature to the output variable, yielding a highly accurate and interpretable Deep Learning model. The neuralGAM package provides a flexible framework for training Generalized Additive Neural Networks, which does not impose any restrictions on the Neural Network architecture. We illustrate the use of the neuralGAM package in both synthetic and real data examples.
Automated Model-Free Sorting of Single-Molecule Fluorescence Events Using a Deep Learning Based Hidden-State Model
Authors: Wenqi Zeng, Shuqi Zhou, Yuan YAO, Chunlai Chen
Date: 2025-05-13 00:00:00
Tasks: model

Single-molecule fluorescence assays enable high-resolution analysis of biomolecular dynamics, but traditional analysis pipelines are labor-intensive and rely on users' experience, limiting scalability and reproducibility. Recent deep learning models have automated aspects of data processing, yet many still require manual thresholds, complex architectures, or extensive labeled data. Therefore, we present DASH, a fully streamlined architecture for trace classification, state assignment, and automatic sorting that requires no user input. DASH demonstrates robust performance across users and experimental conditions both in equilibrium and non-equilibrium systems such as Cas12a-mediated DNA cleavage. This paper proposes a novel strategy for the automatic and detailed sorting of single-molecule fluorescence events. The dynamic cleavage process of Cas12a is used as an example to provide a comprehensive analysis. This approach is crucial for studying biokinetic structural changes at the single-molecule level.
Clustering of Incomplete Data via a Bipartite Graph Structure
Authors: Amirhossein Javaheri, Daniel P. Palomar
Date: 2025-05-13 00:00:00
Tasks: Clustering, Graph Learning

There are various approaches to graph learning for data clustering, incorporating different spectral and structural constraints through diverse graph structures. Some methods rely on bipartite graph models, where nodes are divided into two classes: centers and members. These models typically require access to data for the center nodes in addition to observations from the member nodes. However, such additional data may not always be available in many practical scenarios. Moreover, popular Gaussian models for graph learning have demonstrated limited effectiveness in modeling data with heavy-tailed distributions, which are common in financial markets. In this paper, we propose a clustering method based on a bipartite graph model that addresses these challenges. First, it can infer clusters from incomplete data without requiring information about the center nodes. Second, it is designed to effectively handle heavy-tailed data. Numerical experiments using real financial data validate the efficiency of the proposed method for data clustering.