Critical Assessment of ML models for ADMET Prediction in TDC leaderboards
Ihor Koleiev, Roman Stratiichuk, Nazar Shevchuk, Mykola Melnychenko, Oleksiy Nyporko, Daniil Todoryshyn, Vladyslav Husak, Sergiy A. Starosyla, Semen O. Yesylevskyy, Алан Нафієв
The paper evaluates ADMET prediction models on TDC leaderboards, finding most top models lack reproducibility and exhibit data leakage, with only three methods passing rigorous checks.
bioRxiv · Feb 28, 2026 · PreprintBiophysics