no code implementations • 10 Sep 2019 • Ruud van Deursen, Peter Ertl, Igor V. Tetko, Guillaume Godin
In this study, we introduce a new robust architecture, Generative Examination Networks GEN, based on bidirectional RNNs with concatenated sub-models to learn and generate molecular SMILES with a trained target space.
no code implementations • 20 Dec 2017 • Peter Ertl, Richard Lewis, Eric Martin, Valery Polyakov
In this article we present a method to generate molecules using a long short-term memory (LSTM) neural network and provide an analysis of the results, including a virtual screening test.