2026
Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj, Constance Kraay, Joana Reis, Felix Strieth-Kalthoff +1
ICML 2026poster
Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example. While surrogate-based optimization can increase sample efficiency by reducing the number of expensive…