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cs.LG2025
GP-MoLFormer-Sim: Test Time Molecular Optimization through Contextual Similarity Guidance
Jiri Navratil, Jarret Ross, Payel Das +4
The ability to design molecules while preserving similarity to a target molecule and/or property is crucial for various applications in drug discovery, chemical design, and biology…
cs.LG2024
Boundary Exploration for Bayesian Optimization With Unknown Physical Constraints
Yunsheng Tian, Ane Zuniga, Xinwei Zhang +5
Bayesian optimization has been successfully applied to optimize black-box functions where the number of evaluations is severely limited. However, in many real-world applications, i…