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Updated: Jan 10, 2026

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通过生成式变压器增强配置交互加速多体量子化学

Bowen Kan1,2, Honghui Shang3

  • 1Institute of Computing Technology, Chinese Academy of Sciences, Beijing 100190, China.

Journal of chemical theory and computation
|November 24, 2025
PubMed
概括

一种新的生成变压器神经网络选择配置交互 (GTNN-SCI) 方法加速了量子化学计算. 这种机器学习方法准确地处理复杂的分子系统,比现有方法实现了显著的加速度和更低的能量.

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