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

Kirill Shmilovich, Rachael A. Mansbach, Hythem Sidky +4

Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from $\pi$-c…