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torchdrug — Claude Code skill: what it does, how to install

Helps build and debug TorchDrug 0.2.1 pipelines for molecular graphs and proteins. Use it when training property prediction, molecule generation, or retrosynthesis models.

Install into Claude Code · Skills CLI (Vercel) All methods and platforms ↓ 
npx skills add K-Dense-AI/scientific-agent-skills --skill torchdrug -a claude-code
Open on GitHub

What torchdrug does

The skill guides coding agents through the TorchDrug workflow stack: loading data via datasets.*, choosing representations like models.GIN, configuring objectives with tasks.*, and training through core.Engine. It covers molecular property prediction on ClinTox, autoregressive generation with GraphAF on ZINC250k, and retrosynthesis on USPTO50k.

Stack requirements are strict. TorchDrug 0.2.1 officially supports Python 3.7 to 3.10 and PyTorch 1.8 to 2.0. Apple Silicon is restricted to CPU-only execution because MPS lacks support, requiring source builds for torch-scatter and torch-cluster.

Environment setups need NumPy 1.x to prevent binary ABI clashes, alongside fair-esm and a single RDKit package. Attempting to mix rdkit and rdkit-pypi breaks the interpreter environment immediately.

What it helps with

  • Configure molecular property prediction workflows with GIN and Engine
  • Set up molecule generation models using GCPN or GraphAF
  • Prepare USPTO50k datasets for retrosynthesis reaction center identification
  • Resolve binary dependency matrix issues for PyTorch, torch-scatter, and RDKit

Example prompts for the agent

  • Build a TorchDrug property prediction pipeline for ClinTox using GIN
  • Configure GraphAF molecular generation on the ZINC250k dataset
  • Check my virtualenv compatibility for TorchDrug 0.2.1 and torch-scatter

How to install torchdrug

1Skills CLI (Vercel)

npx skills add K-Dense-AI/scientific-agent-skills --skill torchdrug -a claude-code

2Manually: put the files in place

~/.claude/skills/torchdrug/SKILL.md

Copy the whole skill folder; for one project use .claude/skills/torchdrug/

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Questions about torchdrug

How to install torchdrug in Claude Code?

Run npx skills add K-Dense-AI/scientific-agent-skills --skill torchdrug -a claude-code. The skill file installs to ~/.claude/skills/torchdrug/SKILL.md.

What does the torchdrug skill do?

It equips your AI assistant with validated patterns for TorchDrug 0.2.1, covering datasets, models, training engines, and dependency setups.

Does TorchDrug 0.2.1 support Apple Silicon GPU acceleration?

No, MPS is unsupported. On Apple Silicon machines, execution runs strictly on CPU, and libraries like torch-scatter must be built from source.

See also

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