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Author

Hao‐Wei Pang

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Open access Aug 2026

QuantumPioneer: Scalable Generation of Quantum Chemical Data for Solution-Phase Hydrogen Transfer Reactions.

High-fidelity quantum chemical (QM) data sets that jointly resolve reaction thermochemistry, kinetics, and solvation at scale remain scarce, especially for radical chemistry. We introduce QuantumPioneer, an open-access reaction-centered QM database and workflow for small organic molecules, focused on peroxyl-mediated h...

Haoyang Wu, Jonathan W. Zheng, Hao‐Wei Pang et al. · 2 citations
Jul 2026

Scalable and Generalizable Analog Design via Learning Medicinal Chemistry Intuition from Matched Molecular Pair Transformations.

This work introduces a novel approach to transform the concept of "how to design chemical analogs like a medicinal chemist" into a primary training objective for generative models by focusing on matched molecular pair transformations (MMPTs) as the fundamental unit of chemical modifications.

Hao‐Wei Pang, Peter Zhiping Zhang, Bo Pan et al. · 0 citations

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