3D chemical structures allow robust deep learning models for retention time prediction
نویسندگان
چکیده
We present a robust deep learning method CPORT to predict retention time from 3D molecular structures. It generates 4D tensor representations of conformers, that are processed by neural network with convolutional and fully-connected layers.
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ژورنال
عنوان ژورنال: Digital discovery
سال: 2022
ISSN: ['2635-098X']
DOI: https://doi.org/10.1039/d2dd00021k