953 citations · 1.3k across the 4 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2022★ 292 cited
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
physics.chem-ph2018★ 953 cited
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin +3
Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and…