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Author

Pengfei Liu

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#machine learning Mar 2026

A Multi-task Large Reasoning Model for Molecular Science

Artificial intelligence in molecular science must move beyond pattern recognition toward chemically valid and interpretable reasoning. We present a task-adaptive large reasoning model that integrates chemical knowledge through a synergistic multispecialist architecture, chain-of-thought supervision, and molecule-inform...

Peng-Fei Liu, Shuang Ge, Xiao-Bo Wang et al. · 0 citations
Aug 2026

PINS: A Physics-Informed Generative Framework for De Novo Structure Elucidation from 1D NMR Spectra.

PINS (Physics-Informed NMR Structure elucidation model), a generative framework that explicitly bridges the gap between spectral data and molecular topology by enforcing multiphysical priors, provides a trustworthy, automated strategy for decoding novel chemical structures in data-scarce regimes.

Peng-Fei Liu, Cuimei Liu, Lai-Qun Xia et al. · 0 citations
Open access Aug 2026

A Multitask Large Reasoning Model for Molecular Science

A task-adaptive large reasoning model that integrates chemical knowledge through a synergistic multispecialist architecture, chain-of-thought supervision, and molecule-informed reinforcement learning is presented, demonstrating a versatile multitask framework for knowledge-guided molecular reasoning and design.

Pengfei Liu, Shuang Ge, Xiaobo Wang et al. · 0 citations

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