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

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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

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

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