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Updated: Sep 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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混合功能DFT计算的高效配置采样用于训练机器学习潜力:适用于大气化学

Sungwoo Kang1,2, Runlong Cai3, Dong Sik Yang1

  • 1Air Science Research Center, Samsung Advanced Institute of Technology (SAIT), Samsung Electronics Co., LTD, 130 Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do, 16678, Republic of Korea.

Small methods
|July 4, 2025
PubMed
概括

本研究介绍了一种主动转移学习方法,以高效地训练机器学习潜力 (MLP),使用高精度混合功能来进行分子动力学 (MD) 模拟. 这使得复杂化学系统的精确,大规模的原子模拟成为可能.

关键词:
大气化学 大气化学混合功能功能混合功能功能.机器学习的潜力分子动力学分子动力学其次是气溶二次形成.

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