Search Results for author: Thomas Banker

Found 1 papers, 0 papers with code

Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces

no code implementations2 Jan 2024 Farshud Sorourifar, Thomas Banker, Joel A. Paulson

In this work, we show that such methods have a tendency to "get stuck," which we hypothesize occurs since the mapping from the encoded space to property values is not necessarily well-modeled by a Gaussian process.

Bayesian Optimization molecular representation

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