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Green Chemical Engineering • Vol 6 • No 2
Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms
2024
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW). This is because accurate predictions of KOW are crucial for assessing the environmental …
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Mathematics

Area of knowledge

Mathematics is an area of knowledge that includes the topics of numbers, formulas and related structures, shapes and the spaces in which they are contained, and quantities and their changes. These topics are represented in modern mathematics with the major subdisciplines of number theory, algebra, geometry, and analysis, respectively. There is no general consensus among mathematicians about a common definition for their academic discipline.

Most mathematical activity involves the discovery of properties of abstract objects and the use of pure reason to prove them. These objects consist of either abstractions from nature or—in modern mathematics—entities that are stipulated to have certain properties, called axioms.

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Green Chemical Engineering • Vol 6 • No 2
Development of an interpretable QSPR model to predict the octanol-water partition coefficient based on three artificial intelligence algorithms
2024
This study aims to significantly improve existing quantitative structure-property relationship (QSPR) models for predicting the octanol-water partition coefficient (KOW). This is because accurate predictions of KOW are crucial for assessing the environmental behavior and bioaccumulation potential of chemicals. Previous models have reported determination coefficient (R2) values between 0.9451 and 0.9681, and this research seeks to exceed these benchmarks. Three machine learning (ML) models are explored, i.e., feed-…
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