转移学习用于预测分子模拟:CCSD中的数据效率高的潜在能量表面

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Silvan Käser1, Jeremy O Richardson2, Markus Meuwly1

  • 1Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Journal of chemical theory and computation
|June 20, 2025
PubMed
概括

本研究使用高效的转移学习开发了准确的潜在能量表面 (PES). 这种方法在复杂的分子模拟中以较低的计算成本实现了高精度.

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