no code implementations • 1 Mar 2022 • James Andrews, Olga Gkountouna, Estela Blaisten-Barojas
Data models generated from recurrent neural networks are trained and tested on nanoseconds-long time series of the intra-macromolecules potential energy and their interaction energy with the solvent generated from Molecular Dynamics and containing half million points.
no code implementations • 30 Jul 2021 • Ajay Kulkarni, Olga Gkountouna
REACT is a data-driven tool with a user-friendly graphical interface.