torchdrug SKILL.md skillA
torchdrug from jaechang-hits/sciagent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jaechang-hits/sciagent-skills/torchdrug@git:20260428.81ea2d2Pins git:20260428.81ea2d2 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jaechang-hits/sciagent-skills
- Path
skills/structural-biology-drug-discovery/torchdrug/SKILL.md- Versions recorded
- 2
- Latest version
- git:20260428.81ea2d2, committed Apr 28, 2026
- First version recorded
- Feb 18, 2026
- Size
- 18,811 bytes
- Repository stars
- 381
- License
- a license file GitHub does not identify
PyTorch-based ML platform for drug discovery: graph molecular representation learning, property prediction (ADMET, activity), retrosynthesis, drug-target interaction (DTI), and pretraining on large molecular datasets. Provides GNN layers (GraphConv, GAT, MPNN), pretrained models, and benchmark datasets.
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# torchdrug ## Overview TorchDrug is a comprehensive machine learning framework for drug discovery built on PyTorch. It provides graph-based molecular representations (atoms as nodes, bonds as edges), a library of graph neural network (GNN) architectures, benchmark datasets, and pretrained models for tasks including molecular property prediction, drug-target interaction, retrosynthesis, and generative molecular design. TorchDrug integrates with PyTorch Lightning and standard ML tooling, making it accessible to both computational chemists and ML practitioners. ## When to Use - **Molecular property prediction**: Training or fine-tuning GNN models to predict ADMET properties (solubility, toxicity, permeability) or bioactivity (IC50, Ki) from molecular graphs. - **Drug-target interaction (DTI) prediction**: Building models that predict binding affinity between a compound (SMILES) and a protein (sequence or structure). - **Retrosynthesis prediction**: Identifying plausible synthetic routes for a target molecule using template-based or template-free models. …
Read the whole file at its exact version.
How to install
mdr add jaechang-hits/sciagent-skills/torchdrug@sha256:5054842fe26eb1eeThe line at the top of this page pins the label git:20260428.81ea2d2, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_xx4a52fgexeinkqi)
1 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 2 versions of this file, between Feb 18, 2026 and Apr 28, 2026, about one every 69 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| git:20260428.81ea2d2 latest | 2026-04-28 | 81ea2d2 | 18,811 B | A | view · diff |
| git:20260218.8df1694 | 2026-02-18 | 8df1694 | 18,923 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (18811 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
jaechang-hits/sciagent-skills · 381 stars · license a license file GitHub does not identify · pushed 2026-10-16 · branch main
API
GET https://markdownregistry.com/api/v1/artifacts/art_xx4a52fgexeinkqi GET https://markdownregistry.com/api/v1/resolve?ref=jaechang-hits/sciagent-skills/torchdrug GET https://markdownregistry.com/api/v1/blob/5054842fe26eb1ee135f74fcaa75c41c7409789f9cd6b6abba3fcea7a634a9f5
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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