4 papers
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…
CisTransCell: Single-Cell Perturbation Prediction via Gene Function, Regulatory Control, and Cellular Context
Wei Zhang, Xun Jiang, Yuesi Xi +1
Predicting cellular transcriptional responses to genetic perturbations is a central problem in single-cell biology, especially in the zero-shot setting where the perturbed gene or…
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…
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…