145 citations · 165 across the 8 of their papers we have counts for
Showing 2019Show all
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cs.LG2019★ 10 cited
Black Box Recursive Translations for Molecular Optimization
Farhan Damani, Vishnu Sresht, Stephen Ra
Machine learning algorithms for generating molecular structures offer a promising new approach to drug discovery. We cast molecular optimization as a translation problem, where the…
q-bio.BM2019★ 145 cited
Are 2D fingerprints still valuable for drug discovery?
Kaifu Gao, Duc Duy Nguyen, Vishnu Sresht +3
Recently, molecular fingerprints extracted from three-dimensional (3D) structures using advanced mathematics, such as algebraic topology, differential geometry, and graph theory ha…