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Philipp Pracht1,2, Yuthika Pillai1, Venkat Kapil1,3,4
1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
本研究评估了用于预测红外 (IR) 光谱的计算方法,将量子力学和机器学习结合起来. 目标是找到有效和准确的协议来识别未知的化合物.
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