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We present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate predictions for properties of pure components…

Chemical Physics · Physics 2025-09-01 Jan G. Rittig , Manuel Dahmen , Martin Grohe , Philippe Schwaller , Alexander Mitsos

This chapter is a preprint from our book by , focusing on leveraging machine learning (ML) in chemical and polyolefin manufacturing optimization. It's crafted for both novices and seasoned professionals keen on the latest ML applications in…

Machine Learning · Computer Science 2024-01-23 Niket Sharma , Y. A. Liu

Machine learning (ML) has emerged into formidable force for identifying hidden but pertinent patterns within a given data set with the objective of subsequent generation of automated predictive behavior. In the recent years, it is safe to…

Recent applications of machine learning and statistical inference provide case studies demonstrating how such approaches can accelerate the discovery process in physical chemistry and related fields. Examples discussed in this review…

Chemical Physics · Physics 2017-06-20 Ryan B. Jadrich , Beth A. Lindquist , Thomas M. Truskett

Artificial intelligence has been applied in wildfire science and management since the 1990s, with early applications including neural networks and expert systems. Since then the field has rapidly progressed congruently with the wide…

Machine Learning · Computer Science 2020-12-25 Piyush Jain , Sean C P Coogan , Sriram Ganapathi Subramanian , Mark Crowley , Steve Taylor , Mike D Flannigan

Large language models (LLMs) have ushered in a new era for processing complex information in various fields, including science. The increasing amount of scientific literature allows these models to acquire and understand scientific…

Computation and Language · Computer Science 2024-08-21 Huy Quoc To , Ming Liu , Guangyan Huang

Machine Learning (ML) techniques are encountered nowadays across disciplines, from social sciences, through natural sciences to engineering. The broad application of ML and the accelerated pace of its evolution lead to an increasing need…

Machine learning is becoming a new paradigm for scientific research in various research fields due to its exciting and powerful capability of modeling tools used for big-data processing task. In this mini-review, we first briefly introduce…

Nuclear Theory · Physics 2023-01-18 Wanbing He , Qingfeng Li , Yugang Ma , Zhongming Niu , Junchen Pei , Yingxun Zhang

With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows,…

Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

Artificial Intelligence (AI) is now entering every sub-field of science, technology, engineering, arts, and management. Thanks to the hype and availability of research funds, it is being adapted in many fields without much thought.…

Machine Learning · Computer Science 2021-12-23 Chennakesava Kadapa

The impact of Machine Learning (ML) algorithms in the age of big data and platform capitalism has not spared scientific research in academia. In this work, we will analyse the use of ML in fundamental physics and its relationship to other…

Physics and Society · Physics 2021-12-21 Aniello Lampo , Michele Mancarella , Angelo Piga

In this review, we highlight recent developments in the application of machine learning for molecular modeling and simulation. After giving a brief overview of the foundations, components, and workflow of a typical supervised learning…

Data Analysis, Statistics and Probability · Physics 2019-02-21 Mojtaba Haghighatlari , Johannes Hachmann

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Materials Science · Physics 2022-11-18 Dane Morgan , Ghanshyam Pilania , Adrien Couet , Blas P. Uberuaga , Cheng Sun , Ju Li

As ultracold atom experiments become highly controlled and scalable quantum simulators, they require sophisticated control over high-dimensional parameter spaces and generate increasingly complex measurement data that need to be analyzed…

Quantum Gases · Physics 2025-09-11 Henning Schlömer , Annabelle Bohrdt

Molecular dynamics (MD) enables the study of physical systems with excellent spatiotemporal resolution but suffers from severe time-scale limitations. To address this, enhanced sampling methods have been developed to improve exploration of…

Statistical Mechanics · Physics 2023-06-19 Shams Mehdi , Zachary Smith , Lukas Herron , Ziyue Zou , Pratyush Tiwary

Nowadays, we are witnessing a wide adoption of Machine learning (ML) models in many safety-critical systems, thanks to recent breakthroughs in deep learning and reinforcement learning. Many people are now interacting with systems based on…

Software Engineering · Computer Science 2018-12-07 Houssem Ben Braiek , Foutse Khomh

Context: Machine Learning (ML) is integrated into a growing number of systems for various applications. Because the performance of an ML model is highly dependent on the quality of the data it has been trained on, there is a growing…

Machine Learning · Computer Science 2024-06-03 Pierre-Olivier Côté , Amin Nikanjam , Nafisa Ahmed , Dmytro Humeniuk , Foutse Khomh

Machine learning (ML) has become critical for post-acquisition data analysis in (scanning) transmission electron microscopy, (S)TEM, imaging and spectroscopy. An emerging trend is the transition to real-time analysis and closed-loop…

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