2 papers
cs.LG2026
Benchmarking Single-Pose Docking, Consensus Rescoring, and Supervised ML on the LIT-PCBA Library: A Critical Evaluation of DiffDock, AutoDock-GPU, GNINA, and DiffDock-NMDN
Youssef Abo-Dahab, Xiaoiang Xiang, Joanne Chun +1
Virtual screening performance depends heavily on the chosen docking and scoring methods. Recent AI-based tools such as DiffDock and NMDN have reported strong benchmark results, but…
cs.AI2026
Pharmacology Knowledge Graphs: Do We Need Chemical Structure for Drug Repurposing?
Youssef Abo-Dahab, Ruby Hernandez, Ismael Caleb Arechiga Duran
The contributions of model complexity, data volume, and feature modalities to knowledge graph-based drug repurposing remain poorly quantified under rigorous temporal validation. We…