Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery.

Journal: Journal of chemical information and modeling
Published Date: Aug 28, 2018

Abstract

The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, method comparison is difficult because of various flaws of the currently employed evaluation metrics. We propose an evaluation metric for generative models called Fréchet ChemNet distance (FCD). The advantage of the FCD over previous metrics is that it can detect whether generated molecules are diverse and have similar chemical and biological properties as real molecules.

Authors

  • Kristina Preuer
    Institute of Bioinformatics, Johannes Kepler University, 4040 Linz, Austria.
  • Philipp Renz
    LIT AI Lab & Institute of Bioinformatics , Johannes Kepler University , 4040 Linz , Austria.
  • Thomas Unterthiner
    Institute of Bioinformatics, Johannes Kepler University Linz, Linz, Austria.
  • Sepp Hochreiter
    Institute for Machine Learning Johannes Kepler University Linz Austria.
  • Günter Klambauer
    ELLIS Unit Linz and LIT AI Lab, Institute for Machine Learning, Johannes Kepler University Linz, A-4040 Linz, Austria.

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