#machine learning
Aug 2026
An Explicit Interaction-Prompted Diffusion Framework for High-Fidelity 3D Molecular Generation.
Current structure-based drug design generative models often struggle to faithfully recapitulate genuine ligand-protein binding interactions. Instead, under the coupling of implicit learning architectures and biased training data, they tend to learn spurious statistical correlations. To address this, we propose EIP-Diff...
Huabin Du, Mingyang Wang, M. Luo et al.
· Journal of the American Chem... · 0 citations