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Updated: Jun 4, 2025

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QM40,用于分子科学中的机器学习的现实量子力学数据集

Ayesh Madushanka1, Renaldo T Moura1,2, Elfi Kraka3

  • 1Southern Methodist University Department of Chemistry, Dallas, TX, USA.

Scientific data
|December 18, 2024
PubMed
概括

新的QM40数据集为超过16万个分子提供了必要的量子力学数据,扩大了在药物发现中的机器学习应用. 该资源有助于开发化学性质的预测模型.

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