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Uni-Mol Molecular Prediction CLI

Train and run molecular property prediction models from SMILES CSV data via a command-line tool

Source Download skill
Repository
HKUDS/CLI-Anything
Stars
58,084
Licence
Apache-2.0
Files
1 file

What it does

Once installed, the agent can drive a command-line tool for machine-learning experiments on molecules. You give it a CSV of molecular structures (SMILES strings) and a target column, and it trains classification or regression models using the Uni-Mol Tools backend, tracks and ranks the trained models, cleans up weaker ones, and makes predictions on new molecules. It can also output results as JSON for automation.

Great for

  • Chemistry or drug-discovery researchers who want to train property prediction models without writing code from scratch
  • Data scientists comparing several Uni-Mol model runs and ranking their performance
  • Developers building automated pipelines that need machine-readable JSON output

Skip it if

  • Users without Python, PyTorch and the Uni-Mol Tools backend installed, since the skill cannot run without them
  • Safety-critical or regulatory decisions based on predictions alone, because the SKILL.md describes no validation of model accuracy and the model outputs are only as good as the training data
  • Anyone expecting a general chemistry assistant; it only covers training and predicting with tabular SMILES data

Try asking

  • “Train a binary classification model on my train.csv with the active column as the target for 10 epochs”
  • “Rank all the models I have trained so far by performance and show me the best one”
  • “Predict activity for the molecules in test.csv using model ID abc123”
  • “Analyze storage usage and clean up models that score below 0.7”
Step-by-step guide: how to use Uni-Mol Molecular Prediction CLIInstall, first run, examples, tips and FAQs

Install in 3 steps

  1. 1

    Download the skill

    The ZIP contains the 1 original files, the Apache-2.0 licence and an attribution note.

    cli-anything-unimol-tools.zip
  2. 2

    Add it to your agent

    Claude Code (all projects)

    mkdir -p ~/.claude/skills && unzip cli-anything-unimol-tools.zip -d ~/.claude/skills/

    Claude Code / Agent SDK (this project only)

    mkdir -p .claude/skills && unzip cli-anything-unimol-tools.zip -d .claude/skills/

    Claude apps (web/desktop): Settings → Capabilities → Skills → Upload skill, and choose the ZIP.

  3. 3

    Ask for the task

    No special command needed — the agent reads the skill's description and loads it when your request matches. Try one of the prompts above.

Get better results

  • Confirm your CSV has a SMILES column and the named target column before training, since the skill relies on those exact names
  • Start with a small number of epochs (10) to test the workflow, and use models rank to compare runs
  • Review cleanup auto before running it, because it deletes models; use storage analyze first to see what would be removed

What's inside

  • SKILL.md

Redistributed unmodified from HKUDS/CLI-Anything under the Apache-2.0 licence. The assessment was drafted with AI from the skill's files on 2026-10-29. Skills can instruct your agent to run code — read SKILL.md and any scripts before installing.