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Machine Learning Hits Molecular Simulations

Machine learning (ML) is changing the way we approach molecular simulations. By translating ab-initio calculations into neural networks, it is possible to reach sizes and time scales not possible before and to analyze in detail the performance of the ab-initio approaches. ML can also lead to new force fields specially targeted to reproduce certain properties or to develop coarse grained models, opening new frontiers in numerical studies of collective molecular behavior. In addition, ML can be useful in analyzing trajectories and searching for efficient order parameters and reaction coordinates, in achieving enhanced sampling of rare events, and in discovering unexpected connections between structural and dynamic properties, including the evaluation of correlation and memory functions. This special issue will focus on applications of ML in molecular simulation with a particular focus on biomolecular and materials systems.

Guest Editors: Laura Filion, Frank Noe, Christine Peter, Pratyush Tiwary, Christoph Dellago, with JCP Editors Carlos Vega, Michele Ceriotti, Francesco Sciortino, and John Straub.

Special Collection Image
Lukáš Kývala; Christoph Dellago
10.1063/5.0167260
Zhonglin Cao; Yuyang Wang; Cooper Lorsung; Amir Barati Farimani
10.1063/5.0147119
Bojun Liu; Mingyi Xue; Yunrui Qiu; Kirill A. Konovalov; Michael S. O’Connor; Xuhui Huang
10.1063/5.0158903
Geemi P. Wellawatte; Glen M. Hocky; Andrew D. White
10.1063/5.0147240
John P. Stoppelman; Angus P. Wilkinson; Jesse G. McDaniel
10.1063/5.0157615
Atreyee Banerjee; Aysenur Iscen; Kurt Kremer; Oleksandra Kukharenko
10.1063/5.0151156
Apoorv Kushwaha; T. J. Dhilip Kumar
10.1063/5.0161335
Peter G. Bolhuis; Z. Faidon Brotzakis; Bettina G. Keller
10.1063/5.0151166
Nawavi Naleem; Charlles R. A. Abreu; Krzysztof Warmuz; Muchen Tong; Serdal Kirmizialtin; Mark E. Tuckerman
10.1063/5.0147597
Justinas Šlepavičius; Alessandro Patti; James L. McDonagh; Carlos Avendaño
10.1063/5.0151123
Zineb Belkacemi; Marc Bianciotto; Hervé Minoux; Tony Lelièvre; Gabriel Stoltz; Paraskevi Gkeka
10.1063/5.0151053
Pan Zhang; Weitao Yang
10.1063/5.0142280
Anirban Chandra; Troy Loeffler; Henry Chan; Xiaoyu Wang; G. B. Stephenson; Michael J. Servis; Subramanian K. R. S. Sankaranarayanan
10.1063/5.0151050
Da-Jiang Liu; James W. Evans
10.1063/5.0147132
Johannes K. Krondorfer; Christian W. Binder; Andreas W. Hauser
10.1063/5.0154989
John Strahan; Spencer C. Guo; Chatipat Lorpaiboon; Aaron R. Dinner; Jonathan Weare
10.1063/5.0151309
Julian Widmer; Cassiano Langini; Andreas Vitalis; Amedeo Caflisch
10.1063/5.0149207
Trent Barnard; Gabriele C. Sosso
10.1063/5.0156222
Eugène Sanscartier; Félix Saint-Denis; Karl-Étienne Bolduc; Normand Mousseau
10.1063/5.0143211
Aleksander E. P. Durumeric; Gregory A. Voth
10.1063/5.0146812
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