Current and future deep learning algorithms for MS/MS-based small molecule structure elucidation.
Rapid communications in mass spectrometry : RCM(2021)
摘要
We believe that in principle, given enough training data, adapted DL architectures, optimal hyperparameters and computing power, DL frameworks can predict small molecule structures, completely or at least partially, from MS/MS spectra. However, their performance and general applicability should be fairly evaluated against classical machine learning frameworks.
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