A new framework for evaluating model out-of-distribution for the biochemical domain
Raúl Fernández-Díaz, Denis C. Shields, Thanh Lam Hoang, Vanessa López
The paper introduces a new metric, AU-GOOD, to evaluate model performance on out-of-distribution data in biochemistry, with applications to small molecule and protein property prediction.
bioRxiv · Mar 14, 2024 · PreprintBioinformatics