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Training molecular property prediction models v1.0.0

Use this resource to train and evaluate molecular property prediction models

New

  • 406 downloads
  • 241 likes
  • 247 saves

Free

Install with the CLI

In a terminal, from the folder you want:

npx --yes palatekit@latest install molecular-property-model-training

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 guides project setup, training on five task types, then inference. You get trained models and a performance history for each one.

Mostly picked by

Updated November 2, 2026

Card for the “Training molecular property prediction models” skill

Details

Generates with
Your agent's model
Licence
Apache-2.0

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What you get

  • SKILL.md: project, training and model management commands
  • SKILL.md: overview of the five supported task types

Good fit for

  • You want to predict a chemical property from molecular structures
  • You compare several training runs inside one project

Not for

    Tags

    • molecular prediction
    • uni-mol
    • machine learning
    • chemistry

    About

    You say

    “Train a binary classification model on my toxicity project, then compare it with the previous one.”

    Card for the “Training molecular property prediction models” skill

    Skill published by hkuds 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 train and evaluate molecular property prediction models
    3. Review and adjust the result

    Content preview

    Files

    • LICENSE11.3 KB
    • NOTICE-PALATEKIT.md0.5 KB
    • SKILL.md4.3 KB

    Origin and licence

    Listed unmodified

    Author
    hkuds
    Source
    github.com/hkuds/cli-anything/tree/34f519533bc175d2fe287ab8316b0dd99bb9cc43/skills/cli-anything-unimol-tools
    Licence
    Apache-2.0

    Notice

    « cli-anything-unimol-tools » (hkuds, Apache-2.0) livré dans sa version d'origine : fiche en français et en anglais par PalateKit.

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