1 code implementation • 23 Feb 2021 • AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley, Riley J. Hickman, Matteo Aldeghi, Naruki Yoshikawa, Seyone Chithrananda, Vincent A. Voelz, Alán Aspuru-Guzik
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design.
1 code implementation • 6 Apr 2018 • Naruki Yoshikawa, Kei Terayama, Teruki Honma, Kenta Oono, Koji Tsuda
Automatic design with machine learning and molecular simulations has shown a remarkable ability to generate new and promising drug candidates.
Chemical Physics Biomolecules