Centre for Artiﬁcial Intelligence, University College London, London, UK; Los Alamos National Laboratory, Los Alamos, NM; Department of Computer and Information Science, University of Pennsylvania, Philadelphia, PA; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA
Natalie Maus, Haydn Jones, Juston Moore, Matt Kusner, John Bradshaw, Jacob Gardner
Bayesian optimization;ML for molecules
Local Latent Space Bayesian Optimization over Structured Inputs