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cs.LG2026
Beyond Affinity: A Benchmark of 1D, 2D, and 3D Methods Reveals Critical Trade-offs in Structure-Based Drug Design
Kangyu Zheng, Kai Zhang, Jiale Tan +7
Currently, the field of structure-based drug design is dominated by three main types of algorithms: search-based algorithms, deep generative models, and reinforcement learning. Whi…
cs.LG2025
GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction
Yoshitaka Inoue, Tianfan Fu, Augustin Luna
Explainability is necessary for many tasks in biomedical research. Recent explainability methods have focused on attention, gradient, and Shapley value. These do not handle data wi…