When Does Active Learning Improve ADMET Prediction? A Multi-Endpoint Benchmark
Experimental ADMET profiling is essential to drug discovery but incredibly costly that only a fraction of candidate molecules can be measured, motivating active learning to prioritize informative compounds. However, evidence remains limited on how acquisition strategies and uncertainty estimators interact across different ADMET tasks. Thus, we present a protocol-matched benchmark of seven…
We haven't written up this one. bioRxiv has the full story — the link below goes straight to it.
