Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics

by Yihang Wang, João Marcelo Lamim Ribeiro, Pratyush Tiwary
Published 2019-08-01

Learning molecular dynamics with simple language model built upon long short-term memory neural network

by Sun-Ting Tsai, En-Jui Kuo, Pratyush Tiwary
Published 2020-10-01

Editorial: Molecular Dynamics and Machine Learning in Drug Discovery

by Sergio Decherchi, Sergio Decherchi, Francesca Grisoni, Pratyush Tiwary, Andrea Cavalli, Andrea Cavalli
Published 2021-04-01