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Oct, 2023
EGraFFBench:用于原子模拟的等变图神经网络力场的评估
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations
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Vaibhav Bihani, Utkarsh Pratiush, Sajid Mannan, Tao Du, Zhimin Chen...
TL;DR
本研究旨在通过对6个EGraFF算法进行评估和分析,以及提出新的基准数据集、指标和挑战任务,系统地评估机器学习力场在原子模拟中的能力和限制,并指出该领域存在的开放性研究挑战。
Abstract
equivariant graph neural networks force fields
(EGraFFs) have shown great promise in modelling complex interactions in
atomic systems
by exploiting the graphs' inherent symmetries. Recent works have led to a surg
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