MolWorld: Molecule World Models for Actionable Molecular Optimization
Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores. A useful candidate should also be actionable: it should be reachable from known molecules through a sequence of local structural modifications, providing explicit structural references for interpreting property changes within an evolving chemical series. Existing de novo and single-molecule optimization methods do not explicitly model such reachability, especially when both the target molecules and the intermediate molecules connecting them to known compounds are unknown. In this work, we formulate actionable m...
| Authors | Yang Qiao, Bo Pan, Hao-Wei Pang et al. |
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| Primary category | cs.LG |
| Published | 9 May 2026 |
| Last updated at source | 1 October 2026 |
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