1.7k citations · 4.1k across the 11 of their papers we have counts for
Showing 2020Show all
3 papers · 1 filter
cs.LG2020★ 26 cited
Pursuing a Prospective Perspective
Steven Kearnes
Retrospective testing of predictive models does not consider the real-world context in which models are deployed. Prospective validation, on the other hand, enables meaningful comp…
physics.chem-ph2020★ 15 cited
Energy-based View of Retrosynthesis
Ruoxi Sun, Hanjun Dai, Li Li +2
Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine le…
q-bio.QM2020★ 167 cited
Machine learning on DNA-encoded libraries: A new paradigm for hit-finding
Kevin McCloskey, Eric A. Sigel, Steven Kearnes +16
DNA-encoded small molecule libraries (DELs) have enabled discovery of novel inhibitors for many distinct protein targets of therapeutic value through screening of libraries with up…