opt _einsum - A Python package for optimizing contraction order for einsum-like expressions. - Daniel G. A. Smith; Johnnie Gray (J. Open Source Softw., 2018)

Sharing Data from Molecular Simulations. - Mark James Abraham; Rossen Apostolov; Jonathan Barnoud; Paul Bauer; Christian Blau; Alexandre M. J. J. Bonvin; Matthieu Chavent; John D. Chodera; Karmen Condic-Jurkic; Lucie Delemotte; Helmut Grubmüller; Rebecca J. Howard; et al. (J. Chem. Inf. Model., 2019)

Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces. - Zhuoran Qiao; Feizhi Ding; Matthew Welborn; Peter J. Bygrave; Daniel G. A. Smith; Animashree Anandkumar; Frederick R. Manby; Thomas F. Miller III (CoRR, 2020)

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. - Abigail C. Dommer; Lorenzo Casalino; Fiona L. Kearns; Mia A. Rosenfeld; Nicholas Wauer; Surl-Hee Ahn; John Russo 003; A. Sofia F. Oliveira; Clare Morris; Anthony T. Bogetti; Anda Trifan; Alexander Brace; et al. (Int. J. High Perform. Comput. Appl., 2023)