MO-MEMES

Implementation of MO-MEMES, an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization.

Requirements

PyTorch
Numpy
RDKit
GPyTorch

Quick Start

ExactMEMES provides implementation for ExactMEMES framework. See ExactMEMES/README.md for more details.

Authors:

Sarvesh Mehta
Manan Goel
U. Deva Priyakumar