Discovery of Self-Assembling pi-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
Code and notebooks to accompany "Discovery of Self-Assembling pi-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation" (DOI: https://doi.org/10.1021/acs.jpcb.0c00708)
The VAE directory details the procedure for generating the VAE used for producing the latent space embeddings.
The ActiveLearning directory contains details the steps involved for a single active learning iteration.
