Laboratory of Artificial Chemical Intelligence (LIAC), Institut des Sciences et Ingénierie Chimiques, National Centre of Competence in Research (NCCR) Catalysis, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
Jeff Guo, Philippe Schwaller
Molecular generative models;reinforcement learning;natural language processing;drug discovery;sample-efficiency;explainability
Beam Enumeration: Probabilistic Explainability For Sample Efficient Self-conditioned Molecular Design