AINeutralarXiv – CS AI · 9h ago6/10
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From Single-Step Edit Response to Multi-Step Molecular Optimization
Researchers propose SMER-Opt, a novel approach to molecular optimization that combines a single-step edit response predictor with multi-step planning via tree search. The method addresses the challenge of editing molecules for desired properties by treating molecular edits as discrete actions guided by chemical feasibility rules, reducing dependence on external oracles and improving data efficiency.