Official repository of Zatom-1, a general-purpose model for 3D molecules and materials
A 3D Molecular Generation Framework for Data-driven Molecular Applications.
Interactive 3D and 2D molecular structure visualizer with real PubChem structure data.
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.
Automated chemical compound profiling, Lipinski Rule of 5 drug-likeness assessment, GHS hazard classification, and interactive 3D molecular visualization using PubChem REST APIs.
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