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Updated: Feb 14, 2026

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化学空間における分子ダイナミクスの直接予測のための人工知能

Fuchun Ge1, Yuxinxin Chen1,2, Pavlo O Dral1,3,2

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China.

Journal of chemical theory and computation
|February 12, 2026
PubMed
まとめ

私たちはMDtrajNetを開発し,伝統的な計算を回避して分子動力学 (MD) の軌道を直接生成するニューラルネットワークを開発しました. このアプローチは,シミュレーションを大幅に加速し,原子系探索の精度を向上させます.

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