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cs.LG2026
Curvature-Guided Geometric Representation for Protein-Ligand Binding Affinity Prediction
Shuai Li, Chuan-Xian Ren, Yuhao Li +4
Protein-ligand binding affinity (PLA) prediction is critical in drug discovery. Despite the notable advancements in machine learning-based approaches, existing methods struggle to…
cs.LG2026
Decomposing the Generalization Gap in PROTAC Activity Prediction: Variance Attribution and the Inter-Laboratory Ceiling
Thor Klamt, Wolfgang Nejdl, Ming Tang
Machine-learning predictors of biochemical activity often exhibit large random-split-to-leave-one-target-out generalisation gaps that have been documented but not decomposed. We fr…
cs.LG2025
Integrating Single-Cell Foundation Models with Graph Neural Networks for Drug Response Prediction
Till Rossner, Ziteng Li, Jonas Balke +3
AI-driven drug response prediction holds great promise for advancing personalized cancer treatment. However, the inherent heterogenity of cancer and high cost of data generation ma…