Author

Duan-Hua Cao

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Open access Sep 2026

OmniSyn unifies target-aware molecular generation and optimization within a synthesis-native LLM framework across the human proteome

Designing target-specific bioactive molecules with actionable synthesis routes for the human proteome holds enormous potential for expanding therapeutic discovery, but remains a challenge. Existing target-aware generative models often depend on protein structures and generate molecules before assessing synthetic feasib...

Zheng Qin, Yu-Zhang Li, Yue-Qing Zhang et al. · bioRxiv · 0 citations

#machine learning Preprint May 2026

Learning to Select Source Domains: Proxy-Rewarded Policy Optimization for Molecular OOD Generalization

The results support adaptive source selection as a useful strategy for molecular prediction under strong structural distribution shifts and support adaptive source selection as a useful strategy for molecular prediction under strong structural distribution shifts.

Zhuo-Hao Lin, Kun Li, Jia-Meng Chen et al. · 1 citation

Open access Jun 2026

Deep residual learning for molecular force fields

In tests covering drug-like molecules, molecular dimers, torsional energy profiles, energy-minimum structures, and biomolecular simulations, Residual Learning Force Field gives accurate and stable predictions across diverse systems.

Xinyu Jiang, Mingan Chen, Chuanlong Zeng et al. · Nature Communications · 0 citations