Oracle-Budgeted Molecular Optimization with Short-Term Graph Memory
Molecular optimization is commonly performed under a limited oracle budget, which makes deciding what to evaluate as important as deciding what to generate. We introduce short-term graph memory, a plug-in module that preserves the generator architecture and native update rule while learning from previously evaluated molecules to prioritize subsequent oracle queries. The module maintains an online graph neural surrogate that pre-screens each round's candidate pool, so the fixed oracle budget is spent on molecules with higher predicted utility. Applied to a fragment-based generator on a standard molecular optimization benchmark, it improves the mean top-10 score at no extra oracle cost and ...
| Authors | Jiannan Yang, Veronika Thost, Xiang Ling et al. |
|---|---|
| Primary category | cs.LG |
| Published | 30 July 2026 |
| Last updated at source | 30 July 2026 |
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