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