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20242026
most citedGlobal optimization in variational quantum algorithms via dynamic tunneling method

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cs.LG2026

MolHop: Scaffold-Hopping Molecular Design with Agentic Reinforcement Learning

Yanyi Su, Chenyan Wang, Yulei Gong +3

Molecular design is often formulated as an optimization problem over existing molecular spaces. However, molecular optimization and the discovery of structurally distinct replaceme…