71 citations · 76 across the 3 of their papers we have counts for
3 papers
Group SELFIES: A Robust Fragment-Based Molecular String Representation
Austin Cheng, Andy Cai, Santiago Miret +3
We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustne…
Accelerating Psychometric Screening Tests With Bayesian Active Differential Selection
Trevor J. Larsen, Gustavo Malkomes, Dennis L. Barbour
Classical methods for psychometric function estimation either require excessive measurements or produce only a low-resolution approximation of the target psychometric function. In…
Efficient nonmyopic active search with applications in drug and materials discovery
Shali Jiang, Gustavo Malkomes, Benjamin Moseley +1
Active search is a learning paradigm for actively identifying as many members of a given class as possible. A critical target scenario is high-throughput screening for scientific d…