Task-Dependent Performance of GNNs and Pretrained Models in ADMET Prediction
Martin Stamenov, Mila Gjurovska, Viktorija Vodilovska, Ilinka Ivanoska
The paper benchmarks GNNs, pretrained models, and fingerprints for ADMET prediction under fair evaluation, finding no single model dominates and highlighting the importance of endpoint-specific selection and leakage-controlled testing.
bioRxiv · Oct 30, 2026 · PreprintBioinformatics