Predicting Solute Descriptors for Organic Chemicals by a Deep Neural Network (DNN) Using Basic Chemical Structures and a Surrogate Metric.
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DOI: 10.1021/acs.est.1c05398
Abstract: Solute descriptors have been widely used to model chemical transfer processes through poly-parameter linear free energy relationships (pp-LFERs); however, there are still substantial difficulties in obtaining these descriptors accurately and quickly for new organic chemicals.… read more here.
Keywords: surrogate metric; lfer descriptors; organic chemicals; dnn ... See more keywords