Treat Molecular Linear Notations as Sentences: Accurate Quantitative Structure–Property Relationship Modeling via a Natural Language Processing Approach
- 8 March 2023
- journal article
- research article
- Published by American Chemical Society (ACS) in Industrial & Engineering Chemistry Research
- Vol. 62 (12) , 5336-5346
Abstract
No abstract availableFunding Information
- Central University Basic Research Fund of China (2022CDJXY-003)
- National Natural Science Foundation of China (21878028, 22278044)
- National Natural Science Foundation for Excellent Young Scientists of China (22122802)
- Chongqing Joint Chinese Medicine Scientific Research Project (2020ZY023984)
- Chongqing Science Fund for Distinguished Young Scholars (CSTB2022NSCQ-JQX0021)
This publication has 52 references indexed in Scilit:
- Adjustable QSPRs for prediction of properties of long‐chain substancesAIChE Journal, 2011
- Linear QSPRs for predicting pure compound properties in homologous seriesAIChE Journal, 2008
- Ionic liquids: prediction of their melting points by a recursive neural network modelGreen Chemistry, 2008
- Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiersAIChE Journal, 2004
- Group-Contribution-Based Estimation of Octanol/Water Partition Coefficient and Aqueous SolubilityIndustrial & Engineering Chemistry Research, 2002
- Octanol-water partition coefficients: Fundamentals and physical chemistryEuropean Journal of Medicinal Chemistry, 1997
- SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJournal of Chemical Information and Computer Sciences, 1988
- Theoretical and experimental relationships between soil adsorption, octanol-water partition coefficients, water solubilities, bioconcentration factors, and the parachorJournal of Agricultural and Food Chemistry, 1981
- Organic compounds in an industrial wastewater. Their transport into sedimentsEnvironmental Science & Technology, 1980
- Partition coefficients and their usesChemical Reviews, 1971