2 papers
cs.LG2026
DPD-Cancer: Explainable Graph-Based Deep Learning for Small Molecule Anti-Cancer Activity Prediction
Magnus H. Strømme, Alex G. C. de Sá, David B. Ascher
DPD-Cancer is a graph-attention deep learning framework for predicting small-molecule DPD-Cancer is a graph-attention deep learning framework for predicting small-molecule anti-can…
q-bio.BM2025
Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction
Alex G. C. de Sá, David B. Ascher
Machine learning (ML) has been playing important roles in drug discovery in the past years by providing (pre-)screening tools for prioritising chemical compounds to pass through we…