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)

Contents

VAE

The VAE directory details the procedure for generating the VAE used for producing the latent space embeddings.

VAE notebook

Active Learning

The ActiveLearning directory contains details the steps involved for a single active learning iteration.

GPR model selection notebook

Selecting candidates with AL