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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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Statistics

Study of collection and analysis of data

Statistics (from German: Statistik , orig. "description of a state, a country") is the discipline that concerns the collection, organization, analysis, interpretation, and presentation of data. In applying statistics to a scientific, industrial, or social problem, it is conventional to begin with a statistical population or a statistical model to be studied. Populations can be diverse groups of people or objects such as "all people living in a country" or "every atom composing a crystal". Statistics deals with every aspect of data, including the planning of data collection in terms of the design of surveys and experiments.

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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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