ToxBench: a leakage-audited multi-task benchmark for predictive toxicology with calibration, uncertainty, and applicability domain analysis
Machine learning models for toxicity prediction are routinely evaluated using random train/test splits, allowing structurally similar compounds to appear in both sets and inflating reported performance metrics. A rigorous benchmark quantifying this overestimation alongside calibration, uncertainty, and applicability do...
Kartic, Yeeun Seo, Sanggyun Yi et al.
· BMC Bioinformatics · 0 citations