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Deep learning on molecular graphs v1.0.0

Use this resource to build and troubleshoot TorchDrug workflows on molecular graphs

New

  • 422 downloads
  • 184 likes
  • 173 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install molecular-graph-deep-learning

With no option, the skill goes to ~/.agents/skills/; add --agent claude-code (or codex, cursor…) to target an agent.

First time: connect the CLI with

npx --yes palatekit@latest login

The agent checks the installed version, picks the official workflow (dataset, model, task, engine) and writes training and evaluation code. You get a TorchDrug script consistent with the verified version.

Mostly picked by

Updated November 2, 2026

Card for the “Deep learning on molecular graphs” skill

Details

Works in
Install guides
Generates with
Your agent's model
Licence
Apache-2.0

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What you get

  • SKILL.md: version check, installation and canonical workflow
  • references/: datasets, models, generation, retrosynthesis, knowledge graphs and proteins

Good fit for

  • Your code imports torchdrug and does not run
  • You want to predict a molecular property from graphs

Not for

    Tags

    • TorchDrug
    • graphs
    • molecular properties

    About

    You say

    “Train a TorchDrug solubility prediction model on the ESOL dataset.”

    Card for the “Deep learning on molecular graphs” skill

    Skill published by k-dense-ai under the Apache-2.0 license, delivered in its original version.

    Show more

    How to use it

    1. Install the skill in your agent's skills folder
    2. Ask your agent to build and troubleshoot TorchDrug workflows on molecular graphs
    3. Review and adjust the result

    Content preview

    Files

    • LICENSE1.1 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • references/core_concepts.md7.6 KB
    • references/datasets.md9.2 KB
    • references/knowledge_graphs.md6 KB
    • references/models_architectures.md5.8 KB
    • references/molecular_generation.md6.4 KB
    • references/molecular_property_prediction.md7.6 KB
    • references/protein_modeling.md8.4 KB
    • references/retrosynthesis.md7.7 KB
    • references/review.md7.2 KB
    • SKILL.md12.2 KB

    Origin and licence

    Listed unmodified

    Author
    k-dense-ai
    Source
    github.com/k-dense-ai/scientific-agent-skills/tree/5f2bc0341354fd5590aef76a533ada1e1e5b4e62/skills/torchdrug
    Licence
    Apache-2.0

    Notice

    « torchdrug » (k-dense-ai, Apache-2.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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