When Does Active Learning Improve ADMET Prediction? A Multi-Endpoint Benchmark
Viktor Najdovski, Jana Hristova, Viktorija Vodilovska, Ilinka Ivanoska
This paper benchmarks active learning strategies for ADMET prediction, finding benefits vary by endpoint and strategy, with Deep Ensembles showing better predictive performance than MC Dropout.
bioRxiv · Oct 30, 2026 · PreprintBioinformatics