most citedFréchet ChemNet Distance: A metric for generative models for molecules in drug discovery

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cs.LG2019

Interpretable Deep Learning in Drug Discovery

Kristina Preuer, Günter Klambauer, Friedrich Rippmann +2

Without any means of interpretation, neural networks that predict molecular properties and bioactivities are merely black boxes. We will unravel these black boxes and will demonstr…

cs.LG2018★ 2 cited

Fréchet ChemNet Distance: A metric for generative models for molecules in drug discovery

Kristina Preuer, Philipp Renz, Thomas Unterthiner +2

The new wave of successful generative models in machine learning has increased the interest in deep learning driven de novo drug design. However, assessing the performance of such…