Search Results for author: Théophile Gaudin

Found 3 papers, 2 papers with code

Leap: molecular synthesisability scoring with intermediates

no code implementations • 14 Mar 2024 • Antonia Calvi, Théophile Gaudin, Dominik Miketa, Dominique Sydow, Liam Wilbraham

The notion of synthesisability is dynamic as it evolves depending on the availability of key compounds.

Drug Discovery

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SELFIES and the future of molecular string representations

1 code implementation • 31 Mar 2022 • Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew White, Adamo Young, Rose Yu, Alán Aspuru-Guzik

We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.

valid

605

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Code

Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction

1 code implementation • 6 Nov 2018 • Philippe Schwaller, Teodoro Laino, Théophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Organic synthesis is one of the key stumbling blocks in medicinal chemistry.

Chemical Reaction Prediction Machine Translation +1

330

Paper
Code

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