A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems. - Jonathan P. Mailoa; Mordechai Kornbluth; Simon L. Batzner; Georgy Samsonidze; Stephen T. Lam; Jonathan Vandermause; Chris Ablitt; Nicola Molinari; Boris Kozinsky (Nat. Mach. Intell., 2019)

Fast Bayesian Force Fields from Active Learning: Study of Inter-Dimensional Transformation of Stanene. - Yu Xie; Jonathan Vandermause; Lixin Sun; Andrea Cepellotti; Boris Kozinsky (CoRR, 2020)

Multitask machine learning of collective variables for enhanced sampling of rare events. - Lixin Sun; Jonathan Vandermause; Simon L. Batzner; Yu Xie; David Clark; Wei Chen; Boris Kozinsky (CoRR, 2020)

Phase discovery with active learning: Application to structural phase transitions in equiatomic NiTi. - Jonathan Vandermause; Anders Johansson; Yucong Miao; Joost J. Vlassak; Boris Kozinsky (CoRR, 2024)