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Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or…

Damage models for ductile materials typically need to be parameterized, often with the appropriate parameters changing for a given material depending on the loading conditions. This can make parameterizing these models computationally…

Materials Science · Physics 2023-07-31 Daniel N. Blaschke , Thao Nguyen , Mashroor Nitol , Daniel O'Malley , Saryu Fensin

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

Chemical Physics · Physics 2018-12-20 Michael Gastegger , Philipp Marquetand

Monte Carlo simulations of physics processes at particle colliders like the Large Hadron Collider at CERN take up a major fraction of the computational budget. For some simulations, a single data point takes seconds, minutes, or even hours…

Computational Physics · Physics 2023-02-03 Fady Bishara , Ayan Paul , Jennifer Dy

This article proposes a novel density estimation based algorithm for carrying out supervised machine learning. The proposed algorithm features O(n) time complexity for generating a classifier, where n is the number of sampling instances in…

Machine Learning · Statistics 2007-11-06 Yen-Jen Oyang , Chien-Yu Chen , Darby Tien-Hao Chang , Chih-Peng Wu

Probabilistic models help us encode latent structures that both model the data and are ideally also useful for specific downstream tasks. Among these, mixture models and their time-series counterparts, hidden Markov models, identify…

Machine Learning · Computer Science 2021-10-29 Abhishek Sharma , Catherine Zeng , Sanjana Narayanan , Sonali Parbhoo , Finale Doshi-Velez

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Probabilistic inference is a fundamental task in modern machine learning. Recent advances in tensor network (TN) contraction algorithms have enabled the development of better exact inference methods. However, many common inference tasks in…

Machine Learning · Computer Science 2024-09-10 Martin Roa-Villescas , Xuanzhao Gao , Sander Stuijk , Henk Corporaal , Jin-Guo Liu

The particle-flow (PF) algorithm, which infers particles based on tracks and calorimeter clusters, is of central importance to event reconstruction in the CMS experiment at the CERN LHC, and has been a focus of development in light of…

Data Analysis, Statistics and Probability · Physics 2023-04-03 Farouk Mokhtar , Joosep Pata , Javier Duarte , Eric Wulff , Maurizio Pierini , Jean-Roch Vlimant

We provide details on the implementation of a machine-learning based particle flow algorithm for CMS. The standard particle flow algorithm reconstructs stable particles based on calorimeter clusters and tracks to provide a global event…

Data Analysis, Statistics and Probability · Physics 2023-02-20 Joosep Pata , Javier Duarte , Farouk Mokhtar , Eric Wulff , Jieun Yoo , Jean-Roch Vlimant , Maurizio Pierini , Maria Girone

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying…

The Functional Failure Rate analysis of today's complex circuits is a difficult task and requires a significant investment in terms of human efforts, processing resources and tool licenses. Thereby, de-rating or vulnerability factors are a…

Signal Processing · Electrical Eng. & Systems 2020-02-27 Thomas Lange , Aneesh Balakrishnan , Maximilien Glorieux , Dan Alexandrescu , Luca Sterpone

Reactive motion generation in dynamic and unstructured scenarios is typically subject to essentially static perception and system dynamics. Reliably modeling dynamic obstacles and optimizing collision-free trajectories under perceptive and…

Robotics · Computer Science 2026-02-19 Xiyuan Zhao , Huijun Li , Lifeng Zhu , Zhikai Wei , Xianyi Zhu , Aiguo Song

Accurate simulation of physical processes is crucial for the success of modern particle physics. However, simulating the development and interaction of particle showers with calorimeter detectors is a time consuming process and drives the…

Instrumentation and Detectors · Physics 2021-05-28 Erik Buhmann , Sascha Diefenbacher , Engin Eren , Frank Gaede , Gregor Kasieczka , Anatolii Korol , Katja Krüger

Machine learning techniques are increasingly being applied in high-energy nuclear physics data analysis thanks to their outstanding performance. One key challenge in such applications is the construction of training samples that can…

Nuclear Experiment · Physics 2025-11-14 Yan Wang , Rangrong Ma , Kaifeng Shen , Zebo Tang , Wangmei Zha

(Neal and Hinton, 1998) recast maximum likelihood estimation of any given latent variable model as the minimization of a free energy functional $F$, and the EM algorithm as coordinate descent applied to $F$. Here, we explore alternative…

Computation · Statistics 2023-02-21 Juan Kuntz , Jen Ning Lim , Adam M. Johansen

Nanoparticles occur in various environments as a consequence of man-made processes, which raises concerns about their impact on the environment and human health. To allow for proper risk assessment, a precise and statistically relevant…

Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…

Computational Physics · Physics 2019-09-27 Yihang Wang , Joao Marcelo Lamim Ribeiro , Pratyush Tiwary

In particle physics, Monte Carlo (MC) event generators are needed to compare theory to the measured data. Many MC samples have to be generated to account for theoretical systematic uncertainties, at a significant computational cost.…

High Energy Physics - Experiment · Physics 2023-12-04 Valentina Guglielmi

Tensor networks (TNs) enable compact representations of large tensors through shared parameters. Their use in probabilistic modeling is particularly appealing, as probabilistic tensor networks (PTNs) allow for tractable computation of…

Machine Learning · Computer Science 2025-10-02 Marawan Gamal Abdel Hameed , Guillaume Rabusseau
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