37 citations · 42 across the 4 of their papers we have counts for
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cs.LG2025★ 2 cited
Hash Collisions in Molecular Fingerprints: Effects on Property Prediction and Bayesian Optimization
Walter Virany, Austin Tripp
Molecular fingerprinting methods use hash functions to create fixed-length vector representations of molecules. However, hash collisions cause distinct substructures to be represen…
cs.LG2025
A study of EHVI vs fixed scalarization for molecule design
Anabel Yong, Austin Tripp, Layla Hosseini-Gerami +1
Multi-objective Bayesian optimization (MOBO) provides a principled framework for navigating trade-offs in molecular design. However, its empirical advantages over scalarized altern…