Mapping chemical performance on molecular structures using locally interpretable explanations

Leanne S. Whitmore; Anthe George; Corey M. Hudson

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arXiv · 1611.07443

Mapping chemical performance on molecular structures using locally interpretable explanations

Leanne S. Whitmore·Anthe George·Corey M. Hudson

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Abstract

In this work, we present an application of Locally Interpretable Machine-Agnostic Explanations to 2-D chemical structures. Using this framework we are able to provide a structural interpretation for an existing black-box model for classifying biologically produced fuel compounds with regard to Research Octane Number. This method of "painting" locally interpretable explanations onto 2-D chemical structures replicates the chemical intuition of synthetic chemists, allowing researchers in the field to directly accept, reject, inform and evaluate decisions underlying inscrutably complex quantitative structure-activity relationship models.

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Leanne S. Whitmore, Anthe George, Corey M. Hudson. 2016-11-22. Mapping chemical performance on molecular structures using locally interpretable explanations. https://arxiv.org/abs/1611.07443

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