Target-Aware Bandit Allocation for Scalable Surrogate Optimization in Chemical Space
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 evaluations, modern molecular libraries have reached billions to trillions of compounds, making full-library surrogate inference itself a major computational bottleneck. We introduce BOBa, a bandit-guided surrogate optimization framework that eliminates full-library inference by adaptively allocating computation across partitions of the action space. By treating partitions as arms in a multi-a...
| Authors | Mohammad Haddadnia, Yuvan Chali, Abhilash Jayaraj et al. |
|---|---|
| Primary category | cs.LG |
| Published | 25 June 2026 |
| Last updated at source | 25 June 2026 |
Silytics shows public metadata from arXiv and links to the original. Information may be incomplete or out of date. Last refreshed 17 October 2026. Licenses and terms of the original apply to the work itself. Not financial, legal or professional advice.