2 papers
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
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…