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Updated: Jun 9, 2025

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对分子的图形神经过程:对对接得分和改善概括策略的评估

Miguel García-Ortegón1,2,3, Srijit Seal4, Carl Rasmussen5

  • 1Statistical Laboratory, University of Cambridge, Wilberforce Rd, Cambridge, CB3 0WA, UK. mg770@cam.ac.uk.

Journal of cheminformatics
|October 24, 2024
PubMed
概括

神经过程 (NP) 显示出分子性质预测的前景,在少数射击学习中表现优于传统方法. 微调NP可以提高对新任务的概括性,使其对数据稀缺的科学研究具有价值.

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