3 papers
cs.LG2021
Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction
Philipp Seidl, Philipp Renz, Natalia Dyubankova +6
Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP…
q-bio.BM2020
Large-scale ligand-based virtual screening for SARS-CoV-2 inhibitors using deep neural networks
Markus Hofmarcher, Andreas Mayr, Elisabeth Rumetshofer +8
Due to the current severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic, there is an urgent need for novel therapies and drugs. We conducted a large-scale virtual…
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…