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 ↗浏览 mcox3406 维护的已发布 AI 技能，比较用途与说明，并通过来源仓库了解安装方式。
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已收录技能
5收录技能的仓库 Stars 合计
5仓库 Forks
0平均每个技能的仓库 Stars
1同一仓库中的多个技能可能共享 Stars，合计包含重复仓库数据。
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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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默认按已收录数据中的 GitHub 仓库 Stars 排序。Stars 属于来源仓库，同一仓库的多个技能可能共享相同数值；它反映仓库关注度，不代表单个技能的安装量或质量评分。