Discovery of Self-Assembling $π$-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation

1 code implementation • 27 Jan 2020 • Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky, Olivia E. Dunne, Sayak Subhra Panda, John D. Tovar, Andrew L. Ferguson

Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport.

Active Learning Bayesian Optimization +1