Learning Hierarchical Representations for Explainable Chemical Reaction Prediction

Learning Hierarchical Representations for Explainable Chemical Reaction Prediction

This paper aims to propose an explainable and generalized chemical reaction representation method for accelerating the evaluation of the chemical processes in production. To this end, we designed an explainable coarse-fine level representation model that incorporates a small amount of easily availab...

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Bibliographic Details
Main Authors:	Dong, Z. (Author), Hou, J. (Author)
Format:	Article
Language:	English
Published:	MDPI 2023
Subjects:	data augmentation deep learning reaction classification yield prediction
Online Access:	View Fulltext in Publisher View in Scopus

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