2 papers
stat.ML2021
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp +3
The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solub…
cs.LG2020
Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining
Austin Tripp, Erik Daxberger, José Miguel Hernández-Lobato
Many important problems in science and engineering, such as drug design, involve optimizing an expensive black-box objective function over a complex, high-dimensional, and structur…