alterlab-torchdrug
De la autor
Builds PyTorch-native graph neural networks with TorchDrug for molecules and proteins, exposing custom GNN architectures, task/dataset abstractions, molecular generation, retrosynthesis planning, and knowledge-graph reasoning. Use when a project specifically needs TorchDrug's datasets and tasks — GearNet protein-structure models, center-identification/synthon-completion retrosynthesis, or Hetionet knowledge-graph baselines. TorchDrug has had no release since 0.2.1 (July 2023) and needs Python < 3.11, so for new custom GNN work prefer alterlab-torch-geometric, and for ready-made featurizers, MoleculeNet benchmarks, and pre-trained models prefer alterlab-deepchem. Part of the AlterLab Academic Skills suite.
Instalare
npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-torchdrug -a claude-code
Se instalează în .claude/skills/alterlab-torchdrug/ · Fiecare comandă descarcă skill-ul direct de pe GitHub cu utilitarul open source skills.
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Skill-uri similare
Cele mai apropiate de acesta prin ce fac și când sunt folosite.
- torchdrugforyourhealth111-pixel/Vibe-SkillsGraph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.Știință★ 3.8K
- alterlab-torch-geometricAlterLab-IEU/AlterLab-Academic-SkillsGraph Neural Networks with PyTorch Geometric (PyG) — node and graph classification, link prediction, GCN, GAT, and GraphSAGE layers, heterogeneous graphs, and molecular property prediction. Use when building or training GNNs for geometric deep learning on graph-structured data. Part of the AlterLab Academic Skills suite.Altele★ 78
- alterlab-deepchemAlterLab-IEU/AlterLab-Academic-SkillsRuns molecular machine learning with DeepChem — diverse featurizers, pre-built MoleculeNet benchmark datasets, and pre-trained models (ChemBERTa, GROVER) for property prediction (ADMET, toxicity, solubility) via traditional ML or graph neural networks. Use when running end-to-end molecular ML experiments that need MoleculeNet benchmarks, scaffold splitting, or ready-made models with minimal setup; for building custom PyTorch graph architectures prefer alterlab-torch-geometric, and for standalone molecule-to-feature-vector generation prefer alterlab-molfeat. Part of the AlterLab Academic Skills suite.Planificare★ 78
- alterlab-networkxAlterLab-IEU/AlterLab-Academic-SkillsCreates, analyzes, and visualizes complex networks and graphs in Python with NetworkX. Use when working with network/graph data structures, analyzing relationships between entities, computing graph algorithms (shortest paths, centrality, clustering), detecting communities, generating synthetic networks, or visualizing topologies — applicable to social, biological, transportation, citation, and any pairwise-relationship networks. This is classical graph analytics, not deep learning — for training graph neural networks (GCN/message passing, node/edge/graph classification on Cora-style data) use alterlab-torch-geometric instead. Part of the AlterLab Academic Skills suite.Date★ 78
- torch-geometric-graph-neural-networksjaechang-hits/SciAgent-SkillsPyTorch Geometric (PyG) for graph neural networks: node/graph classification, link prediction with GCN, GAT, GraphSAGE, GIN. Message passing, mini-batches, heterogeneous graphs, neighbor sampling, explainability. Supports molecules (QM9, MoleculeNet), social/knowledge graphs, 3D point clouds. For non-graph DL use PyTorch; for classical graph algorithms use NetworkX.Altele★ 383
- alterlab-pytdcAlterLab-IEU/AlterLab-Academic-SkillsLoads Therapeutics Data Commons (TDC, PyTDC) AI-ready drug-discovery datasets and benchmarks — ADME, toxicity, drug-target interaction (DTI), scaffold splits, and molecular oracles for therapeutic ML and pharmacological prediction. Use when fetching a standardized benchmark dataset, applying scaffold or cold-split evaluation, or sourcing labeled molecules for ADMET, toxicity, or DTI modeling. Sources data, splits, and oracles only — defer molecular featurization (ECFP/fingerprints), model training, and transformers to alterlab-deepchem or alterlab-molfeat. Part of the AlterLab Academic Skills suite.Altele★ 78
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