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Ordinal Confidence Level Assignments for Regression Model Predictions
Steven Kearnes1, Patrick Riley1
1Relay Therapeutics, Cambridge, Massachusetts 02142, United States.
Journal of Chemical Information and Modeling
|December 9, 2024
Abstract:
We present a simple method for assigning accurate confidence levels to molecular property predictions from regression models. These confidence levels are easy to interpret and useful for making decisions in drug discovery programs. We demonstrate their performance using time-split validation with assay data from the Relay Therapeutics internal database.
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