GitHub
torch-geometric
Graph Neural Networks (PyG). Node/graph classification, link prediction, GCN, GAT, GraphSAGE, heterogeneous graphs, molecular property prediction, for geometric deep learning.
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mcox3406 AI Skills
GitHub ↗Browse published AI skills maintained by mcox3406. Compare skill descriptions and follow each source repository for setup instructions.
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5Repository stars across indexed skills
5Repository forks
0Average repository stars per indexed skill
1Repository stars may repeat across skills from the same repository.
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GitHub
pymatgen
Materials science toolkit. Crystal structures (CIF, POSCAR), phase diagrams, band structure, DOS, Materials Project integration, format conversion, for computational materials science.
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GitHub
rdkit
Modern RDKit workflows for cheminformatics, including molecular fingerprints, drawing, and property calculations. Use when working with molecules, SMILES, molecular fingerprints (Morgan, ECFP, RDKit, atom pairs...
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GitHub
mol-ml
Machine learning workflows for molecular data. Use when building ML models with molecules, splitting datasets, selecting fingerprints for ML, avoiding data leakage, or doing scaffold-based train/test splits. Co...
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GitHub
pkg-mgmt
Python package and environment management using uv and mamba. Use when installing packages, creating virtual environments, setting up new projects, or managing dependencies. NOT for general Python coding questi...
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The default order uses GitHub repository stars from our indexed data. Stars belong to the source repository and may be shared by multiple skills. They indicate repository interest, not skill installs or an independent quality score.