3 citations · 4 across the 3 of their papers we have counts for
3 papers
Guiding Evolutionary Molecular Design: Adding Reinforcement Learning for Mutation Selection
Gaelle Milon-Harnois, Chaimaa Touhami, Nicolas Gutowski +2
The efficient exploration of chemical space remains a central challenge, as many generative models still produce unstable or non-synthesizable compounds. To address these limitatio…
A Transformer Model for Predicting Chemical Products from Generic SMARTS Templates with Data Augmentation
Derin Ozer, Sylvain Lamprier, Thomas Cauchy +2
The accurate prediction of chemical reaction outcomes is a major challenge in computational chemistry. Current models rely heavily on either highly specific reaction templates or t…
Surrogate-Based Black-Box Optimization Method for Costly Molecular Properties
Jules Leguy, Thomas Cauchy, Beatrice Duval +1
AI-assisted molecular optimization is a very active research field as it is expected to provide the next-generation drugs and molecular materials. An important difficulty is that t…