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TorchDrug Workflow Assistant

Writes and debugs TorchDrug 0.2.1 code for molecular property prediction, generation, retrosynthesis, protein encoders, and knowledge graph reasoning.

Dev & CodingAdvanced★ 33,030⑂ 3,248AI score 8/10Last updated: Aug 9, 2026

What it does

  • Runs a version guard first (Python 3.7–3.10, PyTorch 1.8–2.0; Apple Silicon is CPU-only, no MPS) so unverified combos aren't presented as supported.
  • Generates code following the canonical four-step pattern: datasets.* → models.* → tasks.* → core.Engine.
  • Covers official workflows for property prediction, self-supervised pretraining (InfoGraph, AttributeMasking), molecule generation (GCPN, GraphAF), retrosynthesis (USPTO50k), KG reasoning (RotatE, NeuralLP), and protein modeling (ESM, GearNet).
  • Includes a troubleshooting section for install/import failures, feature-dimension mismatches, device mismatches, and checkpoint loading.

Who it's for

  • Drug-discovery, cheminformatics, and protein-modeling researchers working in PyTorch.
  • Anyone burned by LLMs inventing nonexistent TorchDrug APIs or method names.
  • Teams who need reproducible torch-scatter / torch-cluster wheel pinning.

Example uses

  1. "Build a GIN property-prediction script on ClinTox" → 80/10/10 split, AUPRC/AUROC metrics, Engine training loop.
  2. "Set up a retrosynthesis pipeline on USPTO50k" → synchronized reaction and synthon dataset views, separate CenterIdentification and SynthonCompletion training, then combined via tasks.Retrosynthesis.
  3. "import torchdrug fails with a torch-scatter error" → checks Python/PyTorch/CUDA/ABI as one compatibility set and suggests a reproducible CPU wheel combination.

· · · Install guide · · ·

Try it now, no install

Paste this into Claude to use the skill without installing anything.

Read the instructions in this file and follow them to help me:
https://raw.githubusercontent.com/K-Dense-AI/scientific-agent-skills/HEAD/skills/torchdrug/SKILL.md

What I want: (describe your task here)

If Claude can't open the link, open it yourself and paste the contents instead.

↓ If it works for you, download the ZIP below and install it. Then it runs on its own — no pasting each time.

Install in the Claude app (no terminal)
  1. Download the ZIP with the button below.
  2. In Claude, open Settings → Capabilities and turn on 'Code execution and file creation'. (one time)
  3. Go to Customize → Skills → + → 'Upload a skill' and upload the ZIP.
↓ Download ZIP
Install in Claude Code

Let Claude do it — paste this into Claude Code

Install the skill I found on Claude Skill Mart.
Copy the skills/torchdrug folder from the GitHub repo K-Dense-AI/scientific-agent-skills into my ~/.claude/skills/torchdrug/.
When it's done, tell me in one line what this skill can do.

Install with a command instead

git clone https://github.com/K-Dense-AI/scientific-agent-skills.git && mkdir -p ~/.claude/skills && cp -r scientific-agent-skills/skills/torchdrug ~/.claude/skills/

⚠ This is a third-party skill. Check the source repository before installing.

  1. Open a terminal.
  2. Clone the repo: git clone https://github.com/K-Dense-AI/scientific-agent-skills.git
  3. Create the skills folder if needed: mkdir -p ~/.claude/skills
  4. Copy just this skill: cp -r scientific-agent-skills/skills/torchdrug ~/.claude/skills/
  5. Verify the bundled references/ markdown files came along.
  6. Restart Claude Code, then ask something like "Write TorchDrug code to train GIN on ClinTox" and the skill will activate.
  7. To actually run code, create a Python 3.10 env and install torch==2.0.0, matching torch-scatter/torch-cluster wheels, then torchdrug==0.2.1.
View source on GitHub ↗License: MIT