953 citations · 1.3k across the 4 of their papers we have counts for
4 papers
Leap: molecular synthesisability scoring with intermediates
Antonia Calvi, Théophile Gaudin, Dominik Miketa +2
Assessing whether a molecule can be synthesised is a primary task in drug discovery. It enables computational chemists to filter for viable compounds or bias molecular generative m…
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…
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…
"Found in Translation": Predicting Outcomes of Complex Organic Chemistry Reactions using Neural Sequence-to-Sequence Models
Philippe Schwaller, Theophile Gaudin, David Lanyi +2
There is an intuitive analogy of an organic chemist's understanding of a compound and a language speaker's understanding of a word. Consequently, it is possible to introduce the ba…