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Updated: Jun 25, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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可扩展并行算法用于图表神经网络分子动力学模拟中的原子间潜力模拟

Yutack Park1, Jaesun Kim1, Seungwoo Hwang1

  • 1Department of Materials Science and Engineering and Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Korea.

Journal of chemical theory and computation
|May 30, 2024
PubMed
概括

我们开发了SevenNet,这是一个用于图形神经网络原子间潜力 (GNN-IPs) 的可扩展包,可实现高效的大规模分子动力学模拟. 七网实现了高平行效率,桥梁机器学习和复杂的材料探索.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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相关概念视频

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
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