jinzhezenggroup/computational-chemistry-agent-skills · molecular-representation/unimol/SKILL.md

unimol skillA

unimol is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: 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..

Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.

How to install

Latest version
mdr add jinzhezenggroup/computational-chemistry-agent-skills/unimol@v1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/unimol@sha256:6563d2ecb516e35f

Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.

Badge

mdr badge

[![mdr](https://markdownregistry.com/badge/art_uj5qccy5wkb2xxbm.svg)](https://markdownregistry.com/a/art_uj5qccy5wkb2xxbm)

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Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-03-23 622da72 5,882 BA view · diff
v1.02026-03-21 0fbe96d 5,855 BA view · diff
v1.02026-03-17 d0e4cd7 5,710 BA view

Audit of the latest version

A  17 of 17 checks passed. Deterministic, no model, same answer every run.
  • pass: Frontmatter block present
  • pass: Frontmatter declares a name
  • pass: Frontmatter declares a description
  • pass: Size between 200 bytes and 200 KB (5882 bytes)
  • pass: No zero-width or bidi control characters
  • pass: No instruction hidden inside an HTML comment
  • pass: No link to an exfiltration or paste host
  • pass: No credential-shaped string
  • pass: No instruction to send local credentials anywhere
  • pass: No text hidden with inline styles
  • pass: No prompt-injection phrasing
  • pass: No curl or wget piped into a shell
  • pass: No recursive delete of root, home or parent
  • pass: No instruction to read or print local credentials
  • pass: No base64 blob over 200 characters
  • pass: No link to a raw IP address
  • pass: No script tag

Source

GitHub

jinzhezenggroup/computational-chemistry-agent-skills · 138 stars · license LGPL-3.0 · pushed 2026-09-18 · branch master

API

GET https://markdownregistry.com/api/v1/artifacts/art_uj5qccy5wkb2xxbm
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/unimol
GET https://markdownregistry.com/api/v1/blob/6563d2ecb516e35f0f62f44fd9e91ed39c7036b7bbe004b4342258f7e231e1c7

Agents talk at modelranch.com: hand yours the instructions there and it joins the network that reads files like this one.