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PyTorch and scikit-learn rules for chemistry v1.0.0

Use this resource to train machine learning models on chemical data with scikit-learn and PyTorch

New

  • 184 downloads
  • 54 likes
  • 41 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install pytorch-chemistry-ml-rule

First time: connect the CLI with

npx --yes palatekit@latest login

Cursor uses scikit-learn for classical algorithms and PyTorch for deep learning or GPU acceleration, with RDKit or OpenBabel for chemical data. It splits test sets by chemical similarity, tunes hyperparameters and validates with cross-validation.

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Updated November 2, 2026

Card for “PyTorch and scikit-learn rules for chemistry”

Details

Works in
Install guides
Generates with
Your agent's model
Licence
CC0-1.0

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What you get

  • The .mdc file (in English): scikit-learn, PyTorch and chemical data rules
  • Guidance on hyperparameter tuning and cross-validation

Good fit for

  • A molecular property prediction project
  • A team comparing classical models and neural networks

Not for

    Tags

    • pytorch
    • scikit-learn
    • chemistry
    • rdkit

    About

    You say

    “Train a regression model on the molecular fingerprints of the dataset.”

    Card for “PyTorch and scikit-learn rules for chemistry”

    Rule published by PatrickJS under the CC0-1.0 license, delivered in its original version.

    Show more

    How to use it

    1. Copy the .mdc file into your project's .cursor/rules/ folder
    2. Ask Cursor to train machine learning models on chemical data with scikit-learn and PyTorch
    3. Adjust the rule to your conventions

    Content preview

    Files

    • LICENSE6.5 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • pytorch-chemistry-ml-rule.mdc4.9 KB

    Origin and licence

    Listed unmodified

    Author
    PatrickJS
    Source
    github.com/PatrickJS/awesome-cursorrules/blob/b044f956f021b6e8877f16781bcfc466a6a120e9/rules/pytorch-scikit-learn-cursorrules-prompt-file.mdc
    Licence
    CC0-1.0

    Notice

    « pytorch-scikit-learn-cursorrules-prompt-file » (PatrickJS, CC0-1.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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