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Updated: Jan 13, 2026

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机器学习在软物质中的方法 分子模拟和材料表征:挑战和前景

Niki Vergadou1, Vassilios Constantoudis1

  • 1Institute of Nanoscience and Nanotechnology, National Centre for Scientific Research "Demokritos", Agia Paraskevi, Athens, 15341, Greece.

ChemPlusChem
|October 28, 2025
PubMed
概括

机器学习 (ML) 技术为材料科学提供了强大的数据驱动方法,增强了表征和模拟. 这些先进的计算方法有助于科学发现和技术应用.

关键词:
基于知识的机器学习.机器学习是机器学习.机器学习辅助的多尺度建模.显微镜 显微镜是一种微观的仪器.分子模拟分子模拟

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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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