3D pharmacophore-conditioned molecular diffusion with an E(3)-equivariant EGNN backbone. Generates shape-complementary, drug-like molecules conditioned on pharmacophore point clouds and PMI/SSD shape descriptors. Inspired by ShEPhERD (Adams et al., ICLR Oral 2025). PyTorch · e3nn · RDKit.
deep-learning cheminformatics pytorch computational-chemistry drug-discovery rdkit molecular-design generative-models pharmacophore geometric-deep-learning graph-neural-networks diffusion-models molecular-generation egnn e3nn equivariant-neural-networks 3d-molecules shape-based-design scaffold-hopping bioisostere
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Updated
Jun 29, 2026