Engineering and Technologynpj Computational Materials
Accurate and efficient molecular dynamics based on machine learning and non von Neumann architecture
P. Mo, C. Li, et al.
This innovative paper unveils a breakthrough molecular dynamics methodology that blends the precision of ab initio methods with the speed of classical techniques, leveraging deep neural networks to optimize potential energy surfaces. Conducted by Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengchao Shi, Junhua Li, and Jie Liu, this research showcases transformative applications in computational simulations.
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