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Artificial Intelligence (AI), especially AI agents, is increasingly being applied to chemistry, healthcare, and manufacturing to enhance productivity. In this review, we discuss the progress of AI and agentic AI in areas related to, and…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

Machine learning has been applied to several problems in particle physics research, beginning with applications to high-level physics analysis in the 1990s and 2000s, followed by an explosion of applications in particle and event…

Computational Physics · Physics 2019-05-17 Kim Albertsson , Piero Altoe , Dustin Anderson , John Anderson , Michael Andrews , Juan Pedro Araque Espinosa , Adam Aurisano , Laurent Basara , Adrian Bevan , Wahid Bhimji , Daniele Bonacorsi , Bjorn Burkle , Paolo Calafiura , Mario Campanelli , Louis Capps , Federico Carminati , Stefano Carrazza , Yi-fan Chen , Taylor Childers , Yann Coadou , Elias Coniavitis , Kyle Cranmer , Claire David , Douglas Davis , Andrea De Simone , Javier Duarte , Martin Erdmann , Jonas Eschle , Amir Farbin , Matthew Feickert , Nuno Filipe Castro , Conor Fitzpatrick , Michele Floris , Alessandra Forti , Jordi Garra-Tico , Jochen Gemmler , Maria Girone , Paul Glaysher , Sergei Gleyzer , Vladimir Gligorov , Tobias Golling , Jonas Graw , Lindsey Gray , Dick Greenwood , Thomas Hacker , John Harvey , Benedikt Hegner , Lukas Heinrich , Ulrich Heintz , Ben Hooberman , Johannes Junggeburth , Michael Kagan , Meghan Kane , Konstantin Kanishchev , Przemysław Karpiński , Zahari Kassabov , Gaurav Kaul , Dorian Kcira , Thomas Keck , Alexei Klimentov , Jim Kowalkowski , Luke Kreczko , Alexander Kurepin , Rob Kutschke , Valentin Kuznetsov , Nicolas Köhler , Igor Lakomov , Kevin Lannon , Mario Lassnig , Antonio Limosani , Gilles Louppe , Aashrita Mangu , Pere Mato , Narain Meenakshi , Helge Meinhard , Dario Menasce , Lorenzo Moneta , Seth Moortgat , Mark Neubauer , Harvey Newman , Sydney Otten , Hans Pabst , Michela Paganini , Manfred Paulini , Gabriel Perdue , Uzziel Perez , Attilio Picazio , Jim Pivarski , Harrison Prosper , Fernanda Psihas , Alexander Radovic , Ryan Reece , Aurelius Rinkevicius , Eduardo Rodrigues , Jamal Rorie , David Rousseau , Aaron Sauers , Steven Schramm , Ariel Schwartzman , Horst Severini , Paul Seyfert , Filip Siroky , Konstantin Skazytkin , Mike Sokoloff , Graeme Stewart , Bob Stienen , Ian Stockdale , Giles Strong , Wei Sun , Savannah Thais , Karen Tomko , Eli Upfal , Emanuele Usai , Andrey Ustyuzhanin , Martin Vala , Justin Vasel , Sofia Vallecorsa , Mauro Verzetti , Xavier Vilasís-Cardona , Jean-Roch Vlimant , Ilija Vukotic , Sean-Jiun Wang , Gordon Watts , Michael Williams , Wenjing Wu , Stefan Wunsch , Kun Yang , Omar Zapata

Three recent breakthroughs due to AI in arts and science serve as motivation: An award winning digital image, protein folding, fast matrix multiplication. Many recent developments in artificial neural networks, particularly deep learning…

Machine Learning · Computer Science 2026-05-21 Loc Vu-Quoc , Alexander Humer

Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…

Atomic Physics · Physics 2024-08-02 Pavlo Bilous , Charles Cheung , Marianna Safronova

How useful can machine learning be in a quantum laboratory? Here we raise the question of the potential of intelligent machines in the context of scientific research. A major motivation for the present work is the unknown reachability of…

Explaining deep learning models is essential for clinical integration of medical image analysis systems. A good explanation highlights if a model depends on spurious features that undermines generalization and harms a subset of patients or,…

Image and Video Processing · Electrical Eng. & Systems 2025-08-18 Yoni Schirris , Eric Marcus , Jonas Teuwen , Hugo Horlings , Efstratios Gavves

The unprecedented performance of machine learning models in recent years, particularly Deep Learning and transformer models, has resulted in their application in various domains such as finance, healthcare, and education. However, the…

Human-Computer Interaction · Computer Science 2023-12-20 Milad Rogha

This study explores the integration of multiple Explainable AI (XAI) techniques to enhance the interpretability of deep learning models for brain tumour detection. A custom Convolutional Neural Network (CNN) was developed and trained on the…

Artificial Intelligence · Computer Science 2026-02-06 Patrick McGonagle , William Farrelly , Kevin Curran

Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in…

Computational Physics · Physics 2025-04-01 Sebastian Johann Wetzel , Seungwoong Ha , Raban Iten , Miriam Klopotek , Ziming Liu

Artificial intelligence is transforming molecular and materials science, but its growing computational and data demands raise critical sustainability challenges. In this Perspective, we examine resource considerations across the AI-driven…

Advances in machine learning methods provide tools that have broad applicability in scientific research. These techniques are being applied across the diversity of nuclear physics research topics, leading to advances that will facilitate…

Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Machine learning (ML) is becoming an increasingly important component of cutting-edge physics research, but its computational requirements present significant challenges. In this white paper, we discuss the needs of the physics community…

In response to the demand for Explainable Artificial Intelligence (XAI), we investigate the use of Large Language Models (LLMs) to transform ML explanations into natural, human-readable narratives. Rather than directly explaining ML models…

Artificial Intelligence · Computer Science 2024-05-13 Alexandra Zytek , Sara Pidò , Kalyan Veeramachaneni

Explainable Artificial Intelligence (XAI), i.e., the development of more transparent and interpretable AI models, has gained increased traction over the last few years. This is due to the fact that, in conjunction with their growth into…

Machine Learning · Computer Science 2020-05-14 Erika Puiutta , Eric MSP Veith

The validation of a theory is commonly based on appealing to clearly distinguishable and describable features in properly reduced experimental data, while the use of ab-initio simulation for interpreting experimental data typically requires…

Plasma Physics · Physics 2018-12-18 A. Gonoskov , E. Wallin , A. Polovinkin , I. Meyerov

We are delighted to see the recent development of physics-informed extreme learning machine (PIELM) for its higher computational efficiency and accuracy compared to other physics-informed machine learning (PIML) paradigms. Since a…

Machine Learning · Computer Science 2025-11-04 He Yang , Fei Ren , Francesco Calabro , Hai-Sui Yu , Xiaohui Chen , Pei-Zhi Zhuang

Indecipherable black boxes are common in machine learning (ML), but applications increasingly require explainable artificial intelligence (XAI). The core of XAI is to establish transparent and interpretable data-driven algorithms. This work…

Optimization and Control · Mathematics 2023-06-13 Howard Heaton , Samy Wu Fung

Industrial Cyber-Physical Systems (CPS) are sensitive infrastructure from both safety and economics perspectives, making their reliability critically important. Machine Learning (ML), specifically deep learning, is increasingly integrated…

Machine Learning · Computer Science 2026-04-09 Annemarie Jutte , Uraz Odyurt