GP-MOBO combines exact Gaussian processes with Tanimoto kernels on full-dimensional molecular fingerprints to improve multi-objective molecular optimization results on the DockSTRING dataset.
Molecular fingerprints for robust and efficient ml-driven molecular generation, 10 2022
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Multi-Objective Bayesian Optimization with Independent Tanimoto Kernel Gaussian Processes for Diverse Pareto Front Exploration
GP-MOBO combines exact Gaussian processes with Tanimoto kernels on full-dimensional molecular fingerprints to improve multi-objective molecular optimization results on the DockSTRING dataset.