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- W4387407148 endingPage "048001" @default.
- W4387407148 startingPage "048001" @default.
- W4387407148 abstract "Abstract In a recent article in this journal, van Gerwen et al (2022 Mach. Learn.: Sci. Technol. 3 045005) presented a kernel ridge regression model to predict reaction barrier heights. Here, we comment on the utility of that model and present references and results that contradict several statements made in that article. Our primary interest is to offer a broader perspective by presenting three aspects that are essential for researchers to consider when creating models for chemical kinetics: (1) are the model’s prediction targets and associated errors sufficient for practical applications? (2) Does the model prioritize user-friendly inputs so it is practical for others to integrate into prediction workflows? (3) Does the analysis report performance on both interpolative and more challenging extrapolative data splits so users have a realistic idea of the likely errors in the model’s predictions?" @default.
- W4387407148 created "2023-10-07" @default.
- W4387407148 creator A5000599523 @default.
- W4387407148 creator A5011605758 @default.
- W4387407148 creator A5026472823 @default.
- W4387407148 creator A5051475129 @default.
- W4387407148 date "2023-10-06" @default.
- W4387407148 modified "2023-10-08" @default.
- W4387407148 title "Comment on ‘Physics-based representations for machine learning properties of chemical reactions’" @default.
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