A standardized CLI wrapper for Uni-Mol molecular ML workflows that handles representation extraction (embeddings), model training (regression/classification), and property prediction with built-in RDKit SMILES validation. USE WHEN you need to generate molecular embeddings, train machine learning models for chemical properties, or run predictions on SMILES datasets (.csv/.smi) using the Uni-Mol framework.
How to install unimol?
jinzhezenggroup/computational-chemistry-agent-skills/unimol
$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill unimolInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" --skill "jinzhezenggroup/computational-chemistry-agent-skills/unimol"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills" that are relevant to the current task. Run `npx skills add "https://github.com/jinzhezenggroup/computational-chemistry-agent-skills"` and select the relevant skills, then follow their instructions.
Related
6 picksType
- azure-aiUse for Azure AI: Search, Speech, OpenAI, Document Intelligence. Helps with search, vector/hybrid search, speech-to-text, text-to-speech, transcription, OCR.Jul 2026
- ai-research-exploreRigor Explore compatible skill slug for meaningful and potentially novel deep learning research candidates.Jul 2026
- ai-research-reproductionRigor Reproduce compatible skill slug for README-first deep learning repository reproduction.Jul 2026
- explore-codeRigor Improve implementation leaf skill for auditable candidate implementation in deep learning research repositories.Jul 2026
- run-trainRigor Train skill for deep learning research repositories. Use when a documented or selected training command should be run conservatively for startup…Jul 2026
- explore-runRigor Improve / Rigor Explore run leaf skill for bounded exploratory evidence in deep learning research repositories.Jul 2026
