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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Zhenming Liu

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Open access Oct 2026

Beyond RMSD: Deterministic Dlow Matching for Ultrafast and Physically Validated Transition-State Generation

Transition state (TS) generation is typically evaluated by geometric similarity, yet low root-mean-square deviation (RMSD) does not establish first-order saddle-point character or reaction-path connectivity. Here we introduce Kairos-GFM, a deterministic equivariant flow-matching model that combines a two-dimensional re...

He-Hua Li, Sai-Sai Yu, Qiu-Yin Zhu et al. · 0 citations
Jul 2026

AI-Driven Discovery of a Hydrophobic-Tag Degrader Targeting NSD3 for Lung Squamous Carcinoma Therapy.

Nuclear receptor-binding SET domain protein 3 (NSD3) is a histone H3K36 methyltransferase implicated in lung squamous cell carcinoma, yet chemical targeting is challenging due to the shallow PWWP reader pocket. Here, we report XSY12, a hydrophobic-tag degrader of the NSD3 PWWP domain that enables cellular NSD3 depletio...

Si-Yu Xiu, Zhenyu Jia, Qi Li et al. · 0 citations
Open access Aug 2026

A closed-loop reinforcement learning framework for rapid compound directed optimization

Generative artificial intelligence (AI) holds transformative potential for drug discovery, yet existing architectures typically operate in open loops without experimental feedback. Here we introduce rapid compound directed optimization (RCDO), a closed-loop reinforcement learning framework that accelerates the optimiza...

Han Wang, Dehua Lu, Weiping Lyu et al. · 0 citations

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