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开放MM 8:用机器学习潜力模拟分子动力学

Peter Eastman1, Raimondas Galvelis2,3, Raúl P Peláez3

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, United States.

The journal of physical chemistry. B
|December 28, 2023
PubMed
概括

机器学习增强了使用OpenMM的分子模拟. 新功能允许PyTorch模型进行准确和更快的模拟,成本增加最小.

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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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