Leveraging the language of chemistry for de novo molecular design [thesis]

Michael Moret, Gisbert Schneider, Andrea Burden
R sum 1. Introduction 1.1 The exponential cost of drug discovery 1.2 De novo molecular design 1.3 Generative deep learning 1.3.1 Deep learning 1.3.2 Recurrent neural networks 1.3.3 Deep generative models 1.4 Chemical language models 2. Aim of the thesis 3. Generative molecular design in low data regimes Generative molecular design in low data regimes Abstract Introduction Results and Discussion Conclusions Methods Code and data availability. Acknowledgements 4. Beam search for automated design
more » ... nd scoring of novel ROR ligands with machine intelligence
doi:10.3929/ethz-b-000538011 fatcat:maxbarpieffbvf4x5av5nmh7he