BiophysicsbioRxivPreprint
Critical Assessment of ML models for ADMET Prediction in TDC leaderboards
Ihor Koleiev, Roman Stratiichuk, Nazar Shevchuk…·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.
DOI 10.64898/2026.02.26.708193