MolHop: Scaffold-Hopping Molecular Design with Agentic Reinforcement Learning
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arXiv:2610.19920v1 Announce Type: new Abstract: Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of st...
arXiv:2605.08954v2 Announce Type: replace-cross Abstract: Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often re...
arXiv:2606. 11256v1 Announce Type: cross Abstract: Designing molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes.
arXiv:2610.18851v1 Announce Type: new Abstract: Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple...
arXiv:2604.07669v3 Announce Type: replace-cross Abstract: Synthesizable molecular optimization seeks to improve target properties while ensuring that molecular modifications follow feasible synthetic...
arXiv:2610.07560v1 Announce Type: new Abstract: Goal-directed molecular design has advanced rapidly, yet a substantial proportion of designed molecules remain difficult to synthesize in practice, lim...