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Jin Xiao1,2, Yingfeng Zhang3, Bowen Li1
1Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
深度后哈特里-福克 (DeePHF) 使用机器学习准确预测反应能量,将高水平的量子化学精度与计算效率相匹配. 这一突破克服了计算化学挑战的精度-可扩展性权衡.
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