Trained model parameters for the manuscript TEMA-ENM: An Interpretable Attention-Topology Framework Separates Affinity- and Efficacy-Associated Residue Signals in the Ghrelin Receptor (RSC Digital Discovery, under review). This record contains parameters only: the BiLSTM-BAN backbone pre-trained on BindingDB (49,199 pa...
Source code for CD-BAN, a dual-branch graph neural network with a bilinear cross-attention layer that classifies drug-cyclodextrin inclusion-complex binding affinity (Strong: K > 10,000 M⁻¹ vs. Weak: K < 100 M⁻¹) from 2D SMILES alone, without 3D geometry or handcrafted descriptors. Trained only on the binary extremes,...
Source code for CD-BAN, a dual-branch graph neural network with a bilinear cross-attention layer that classifies drug-cyclodextrin inclusion-complex binding affinity (Strong: K > 10,000 M⁻¹ vs. Weak: K < 100 M⁻¹) from 2D SMILES alone, without 3D geometry or handcrafted descriptors. Trained only on the binary extremes,...
