Ordinal Confidence\nLevel Assignments for Regression\nModel Predictions

We present a simple method for assigning accurate confidence\nlevels\nto molecular property predictions from regression models. These confidence\nlevels are easy to interpret and useful for making decisions in drug\ndiscovery programs. We demonstrate their performance using time-split\nvalidation with assay data from the Relay Therapeutics internal database.

Publication Details

Journal
Figshare
Published
2024-12-09
DOI
https://doi.org/10.1021/acs.jcim.4c01755.s001
Primary Topic
Computational Drug Discovery Methods
Type
article
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article

Ordinal Confidence\nLevel Assignments for Regression\nModel Predictions

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Computational Drug Discovery Methods
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Ordinal Confidence\nLevel Assignments for Regression\nModel Predictions

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Abstract

We present a simple method for assigning accurate confidence\nlevels\nto molecular property predictions from regression models. These confidence\nlevels are easy to interpret and useful for making decisions in drug\ndiscovery programs. We demonstrate their performance using time-split\nvalidation with assay data from the Relay Therapeutics internal database.

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Computational Drug Discovery Methods
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Ordinal Confidence\nLevel Assignments for Regression\nModel Predictions · Figshare (2024) | TGRS Research Map | TGRS