Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation
Author:
Funder
National Science Foundation
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,General Chemical Engineering
Reference46 articles.
1. Artificial intelligence in reaction prediction and chemical synthesis;Venkatasubramanian;Curr. Opin. Chem. Eng.,2022
2. Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor;Visco Jr;J. Mol. Graph. Model.,2002
3. Group contribution-based property estimation methods: advances and perspectives;Gani;Curr. Opin. Chem. Eng.,2019
4. Estimation of critical properties of organic compounds;Lydersen;Univ. Wisconsin Coll. Eng., Eng. Exp. Stn. Rep. 3,1955
5. Estimation of pure-component properties from group-contributions;Joback;Chem. Eng. Commun.,1987
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