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SkillAtlasSkill 详情
genmol-nim
Official, NVIDIA-verified Agent Skills for Claude Code, Codex, and other coding agents.
审核状态：已审核Quality 72Security 70
项目 README
来源文件：README.md
NVIDIA Agent Skills
Official, NVIDIA-verified Agent Skills for Claude Code, Codex, and other coding agents.
📖 Docs: docs.nvidia.com/skills · 📺 Livestream: From Vulnerable to Verified · 📝 Blog: NVIDIA Verified Agent Skills: Capability Governance for AI Agents
Skills are portable instruction sets that teach AI agents how to use NVIDIA software optimally: Physical AI and robotics workflows, simulation, CUDA-X libraries, RAG and AI Blueprints, and platform tools. This repository is a catalog: skills are maintained in their respective product repos, and mirrored here daily via an automated sync pipeline. Skills are being added continuously, so check back for updates. We are building this infrastructure in the open, and contributions are welcome. See the Roadmap for what is planned next.
Quickstart
Install NVIDIA skills with the default skills CLI flow:
npx skills add nvidia/skills
The CLI runs through npx and prompts you to choose a skill and install destination. You do not need to clone this repo or copy skill folders by hand.
Requires a current
skillsCLI (v1.5.16 or newer). Installing vianpx skills@latest add nvidia/skillsalways uses the latest. On older CLIs (v1.5.15 and earlier), skills may install but not appear in Claude Code — see Troubleshooting.
The skill is available the next time your agent loads skills and encounters a relevant task. For example, ask your agent to "solve a linear programming problem with cuOpt" and the skill guides it through the cuOpt Python API. In Claude Code, run /reload-skills to load newly installed skills in your current session.
Install One Skill Without Prompts
Use this when you already know the skill name and want to skip prompts.
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --yes
Replace cuopt-numerical-optimization-api with any skill name from the Skill Catalog.
Install for a Specific Agent
Use --agent to target a specific AI coding agent. Initially, we'll support common client targets, expanding the list over time. For the full list of clients supported by the spec, see the skills CLI Supported Agents table.
Claude Code
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --agent claude-code
Codex
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --agent codex
Snowflake CoCo
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --agent cortex
Cursor
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --agent cursor
Kiro
npx skills add nvidia/skills --skill cuopt-numerical-optimization-api --agent kiro-cli
Use --agent more than once to install the same skill into multiple agents.
npx skills add nvidia/skills \
--skill cuopt-numerical-optimization-api \
--agent claude-code \
--agent codex \
--agent cursor \
--agent kiro-cli
Keep Skills Up to Date
New skills land continuously, and existing ones are revised, renamed, or consolidated as the catalog evolves. Refresh what you have installed with:
npx skills update
Run it interactively and the CLI also flags skills that were removed or merged upstream (for example, when several skills are consolidated into one) and offers to remove the stale local copies. Use npx skills list to see what is installed and npx skills check to preview what is out of date first.
Browse the Catalog
Use this when you want to see available NVIDIA skills before installing anything.
npx skills add nvidia/skills --list
For non-interactive installs, global installs, agent-specific installs, updates, removals, and fallback manual copying, see Advanced installation.
Skill Catalog
Getting Help & Contributing
Where to file an issue depends on what's broken:
- Skill content issues (a specific skill has a bug, missing functionality, or incorrect content) — file in the source repo for that product, using the per-product table below.
- Catalog issues (catalog README errors, sync workflow problems, distribution channels, signing/verification flow, docs in this repo) — file here using the catalog issue templates: Bug Report, Feature Request, or Documentation Request or Correction.
- Questions or general discussion — use Discussions. The issue tracker is reserved for bug reports, feature proposals with a design, and documentation issues.
- Security vulnerabilities — follow the disclosure process in SECURITY.md; do not open a public issue.
Per-product source repo links:
For issues with this catalog repo itself (README, structure, listing a new product): open an issue here.
Verifying Skills
Every published skill ships with a detached OMS signature (skill.oms.sig). The sync pipeline drops any skill missing the required artifacts before publishing, so every skill in the catalog carries:
SKILL.md— the skill instructions consumed by the agentskill-card.md— skill identity and governance cardskill.oms.sig— detached OMS signature (verifiable againstnv-agent-root-cert.pem)- A Tier-3 evaluation dataset — accepted at
evals/evals.json,evals/*.json,eval/*.json, orbenchmark/evals.json BENCHMARK.md— generated benchmark report capturing verifiable uplift data
Verify a skill against the NVIDIA trust anchor nv-agent-root-cert.pem:
pip install model-signing
model_signing verify certificate SKILL_DIR \
--signature SKILL_DIR/skill.oms.sig \
--certificate_chain nv-agent-root-cert.pem \
--ignore_unsigned_files
A successful verification confirms that the skill contents have not been modified since signing by NVIDIA.
See Verify Signed Agent Skills for signature layout, the trust pipeline, and policy options.
Roadmap
- ✅ Public skills catalog with NVIDIA-verified skills across multiple products
- ✅ Automated sync pipeline with skills mirrored from product repos daily
- ✅ Security scanning for all published skills covering instruction safety and supply-chain integrity
- ✅ Skills signing so every published skill carries a verifiable NVIDIA signature
- ✅ Skills universal evaluation criteria and task-specific criteria
- ✅ Skill Card with machine-readable metadata for identity, provenance, quality, and behavioral boundaries
- ✅ Sync-time compliance gates — signature drift detection and missing-artifact enforcement
- ✅ Syndication to external marketplaces — Skills.sh, Codex plugin, Claude Code plugin, ClawHub, Hermes Hub
- 🔲 Syndication to additional MCP hubs and partner channels
Repository Structure
NVIDIA/skills/
├── skills/ # NVIDIA-verified skills (count grows continuously),
│ │ synced from upstream product repos
│ ├── README.md # Browser-facing install guidance
│ ├── <product-prefix>-*/ # Flat layout — one dir per skill, product-prefixed
│ │ # e.g. cuopt-*, cupynumeric-*,
│ │ # dali-*, deepstream-*, dicom-*, digital-health-*,
│ │ # dynamo-*, earth2studio-*, holoscan-*, hsb-*,
│ │ # jetson-*, launch-nemo-rl, mcore-*,
│ │ # nemo-automodel-*, nemo-data-designer-plugin,
│ │ # nemo-evaluator-plugin, nemo-mbridge-* (20 skills),
│ │ # nemo-retriever, nemo-rl-* (4 skills),
│ │ # nemoclaw-user-guide, nemotron-*, nemotron-speech,
│ │ # nv-* (medical AI), physicsnemo-*, rag-*,
│ │ # skill-card-generator, tao-*, tilegym-*,
│ │ # vss-* (15 skills), accelerated-computing-cudf,
│ │ # cudaq-guide, portfolio-optimization
│ ├── omniverse-*/ # Physical AI — manually staged (see manual-components.yml)
│ └── physical-ai-*/ # Physical AI — manually staged
├── components.d/ # Product registry — one file per component, teams onboard here
│ ├── README.md # Schema and onboarding instructions
│ └── <product>.yml # one file per registered product
├── plugins/ # Packaged plugin distributions
│ └── nvidia-skills/ # Curated NVIDIA skills bundle (Claude Code, Codex)
├── plugins.d/ # Plugin build registry — config for `build-plugins.py`
│ ├── README.md
│ ├── _defaults.yml
│ └── nvidia-skills.yml
├── .claude-plugin/ # Claude Code marketplace metadata
│ └── marketplace.json
├── .agents/plugins/ # Agent marketplace metadata (other clients)
│ └── marketplace.json
├── docs/ # Long-form documentation (published via Fern)
│ ├── README.md # How to build the docs locally
│ ├── index.mdx
│ ├── advanced-install.mdx
│ ├── agent-skill-trust-pipeline.mdx
│ ├── release-checklist.mdx
│ ├── scanning-agent-skills.mdx
│ ├── signing-agent-skills.mdx
│ └── skill-cards.mdx
├── fern/ # Fern docs site configuration
├── .github/
│ ├── workflows/ # Sync pipeline, plugin validation, DCO check, author verify
│ └── scripts/ # regenerate-readme.sh, build-plugins.py,
│ # manual-components.yml (temp Physical AI catalog
│ # exception, removed after Computex 2026),
│ # marketplace/metadata.json (skill metadata sidecar)
├── nv-agent-root-cert.pem # Trust anchor for OMS signature verification
├── skills.sh.json # Skills.sh marketplace grouping config
├── CHANGELOG.md
├── CONTRIBUTING.md # Contribution guidelines
├── SECURITY.md # Security reporting policy
├── CODE_OF_CONDUCT.md # Community code of conduct
├── LICENSE-APACHE # Apache 2.0 (source code)
└── LICENSE-CC-BY-4.0 # CC BY 4.0 (documentation/skills)
Skills are maintained in their respective product repos (see the Source column in the Skill Catalog) and synced to this repo daily. Products only appear under skills/ after the sync pipeline confirms each skill carries:
skill.oms.sig— detached OMS-format signature (verifiable againstnv-agent-root-cert.pem)skill-card.md— skill identity and governance card- A Tier-3 evaluation dataset — accepted at
evals/evals.json,evals/*.json,eval/*.json, orbenchmark/evals.json
When evaluation runs produce a BENCHMARK.md, it ships alongside the skill so consumers can see verifiable benchmark uplift data.
Standards & Compatibility
This repository adheres to the Agent Skills specification:
- Skills are portable directories with a
SKILL.mdfile at their root. - Metadata uses YAML frontmatter with required
nameanddescriptionfields. - Skills follow a progressive disclosure model — lightweight metadata loads at startup, full instructions load on activation.
- Validate your skill using the
skills-refreference library.
License
Copyright (c) 2026 NVIDIA CORPORATION & AFFILIATES. All rights reserved.
This code is dual-licensed with documentation/skills under the CC-BY-4.0 AND source code under Apache-2.0 license terms. The full license texts can be found in LICENSE-APACHE and LICENSE-CC-BY-4.0 respectively.
其他
中风险
- 来源需自行核对维护者身份。
- 包含脚本或命令调用，安装前请复核。
- 可能需要外部 token、网络权限或第三方服务。
- 未检测到高风险命令。
- 扫描发现：3 条。
Codex — Git Clone 安装
- 安装前请先查看来源仓库和风险报告。
- 克隆仓库：git clone https://github.com/NVIDIA/skills.git
- 将 "skills/bionemo-genmol-nim" 文件夹复制到 Codex 的 skills 目录中。
- 重启 Codex 让新的 skill 生效。
Codex — 手动复制安装
- 安装前请先查看来源仓库和风险报告。
- 从源仓库下载 SKILL.md 及相关文件。
- 在 Codex 的 skills 目录中创建新文件夹。
- 将所有 skill 文件复制到新文件夹中。
- 重启 Codex 让新的 skill 生效。
Claude Code — Git Clone 安装
- 安装前请先查看来源仓库和风险报告。
- 克隆仓库：git clone https://github.com/NVIDIA/skills.git
- 将 "skills/bionemo-genmol-nim" 文件夹复制到 Claude Code 的 skills 目录中。
- 重启 Claude Code 让新的 skill 生效。
Claude Code — 手动复制安装
- 安装前请先查看来源仓库和风险报告。
- 从源仓库下载 SKILL.md 及相关文件。
- 在 Claude Code 的 skills 目录中创建新文件夹。
- 将所有 skill 文件复制到新文件夹中。
- 重启 Claude Code 让新的 skill 生效。
Cursor — Git Clone 安装
- 安装前请先查看来源仓库和风险报告。
- 克隆仓库：git clone https://github.com/NVIDIA/skills.git
- 将 "skills/bionemo-genmol-nim" 文件夹复制到 Cursor 的 skills 目录中。
- 重启 Cursor 让新的 skill 生效。
Cursor — 手动复制安装
- 安装前请先查看来源仓库和风险报告。
- 从源仓库下载 SKILL.md 及相关文件。
- 在 Cursor 的 skills 目录中创建新文件夹。
- 将所有 skill 文件复制到新文件夹中。
- 重启 Cursor 让新的 skill 生效。
GitHub Copilot — Git Clone 安装
- 安装前请先查看来源仓库和风险报告。
- 克隆仓库：git clone https://github.com/NVIDIA/skills.git
- 将 "skills/bionemo-genmol-nim" 文件夹复制到 GitHub Copilot 的 skills 目录中。
- 重启 GitHub Copilot 让新的 skill 生效。
GitHub Copilot — 手动复制安装
- 安装前请先查看来源仓库和风险报告。
- 从源仓库下载 SKILL.md 及相关文件。
- 在 GitHub Copilot 的 skills 目录中创建新文件夹。
- 将所有 skill 文件复制到新文件夹中。
- 重启 GitHub Copilot 让新的 skill 生效。
Windsurf — Git Clone 安装
- 安装前请先查看来源仓库和风险报告。
- 克隆仓库：git clone https://github.com/NVIDIA/skills.git
- 将 "skills/bionemo-genmol-nim" 文件夹复制到 Windsurf 的 skills 目录中。
- 重启 Windsurf 让新的 skill 生效。
Windsurf — 手动复制安装
- 安装前请先查看来源仓库和风险报告。
- 从源仓库下载 SKILL.md 及相关文件。
- 在 Windsurf 的 skills 目录中创建新文件夹。
- 将所有 skill 文件复制到新文件夹中。
- 重启 Windsurf 让新的 skill 生效。
查看 SKILL.md 原文
name: genmol-nim
description: >
Generate novel drug-like molecules using the GenMol NIM microservice. Use for de novo generation, scaffold decoration, motif extension, lead optimization, SAFE notation, QED or LogP ranking, hosted NVIDIA API calls, or local Docker deployment. GenMol takes SAFE notation in the smiles field, not ordinary SMILES.
license: Apache-2.0 AND CC-BY-4.0
compatibility: "safe-mol>=0.1.14; requests>=2.28"
allowed-tools: Bash, Read, Write, AskUserQuestionGenMol NIM
Generate drug-like molecules with GenMol. Use this guide for first-pass hosted and local usage; load supplemental files only when needed:
references/api.md: endpoints, schema, Docker flags, response fields.references/science.md: use cases, strengths, limits, and handoffs.references/parameters.md: SAFE patterns and tuning effects.references/validation.md: chemical and artifact checks.references/examples.md: compact request patterns.
Choose Mode
Ask only when context is unclear:
Hosted NVIDIA API or local Docker NIM?
- Hosted:
https://health.api.nvidia.com/v1/biology/nvidia/genmol/generate - Local:
http://localhost:8000/generate
Hosted requests use Authorization: Bearer $NGC_API_KEY. For local Docker,
authenticate image pulls with docker login nvcr.io using NGC_API_KEY
(or NVIDIA_API_KEY via the preflight). Pass -e NGC_API_KEY into the
container for entitlement checks and first-run model downloads. Local inference
requests use no auth header after readiness, so bind the published port to
loopback with -p 127.0.0.1:8000:8000. Warm-cache key-free startup varies by
image version and should not be assumed.
Local Docker
Use credentials already supplied in the shell environment or injected by a
secret manager. Do not load credential files, print keys, or enable shell tracing.
For local setup answers, include this sequence: env preflight, docker login
with --password-stdin, docker run, readiness loop, then a no-auth localhost
request. Do not invent a cache default or drop the NVIDIA_API_KEY fallback.
Before executing local setup, explain that registry authentication sends the key
to the NVIDIA registry at https://nvcr.io and first-run model downloads use
about 20 GB in LOCAL_NIM_CACHE.
Execute deployment only when the user requests it; for a setup guide, provide
the commands without running them.
For the exact startup preflight (environment checks, NVIDIA_API_KEY fallback,
--shm-size=2G, both --ulimit flags, docker login, and the docker run
for nvcr.io/nim/nvidia/genmol:1.0.1), copy the command block in
references/api.md under Local container startup verbatim.
GenMol is single-GPU; NIM_TEST_GPU defaults to 0. Wait for readiness:
until curl -sf http://localhost:8000/v1/health/ready; do sleep 5; done
SAFE Input
The API field is named smiles, but GenMol expects SAFE notation. Masked
positions use [*{min-max}].
- De novo:
safe_input = "[*{20-30}]" - Scaffold decoration:
safe_input = scaffold_to_safe("C1CC(=O)NC1", 10, 15) - Motif extension:
safe_input = f"[*{{5-10}}].{motif_safe}.[*{{5-10}}]" - Lead optimization: encode the hit, then replace a fragment with
.[*{5-12}]
Use safe-mol for conditioned generation. Simple ring scaffolds may raise
SAFEFragmentationError; fall back to the original SMILES plus a SAFE mask.
See the scaffold_to_safe helper in
references/examples.md under Scaffold Decoration.
Wider masks increase diversity; tight masks keep analog size more predictable.
Request Pattern
import os
import requests
HOSTED = True
url = (
"https://health.api.nvidia.com/v1/biology/nvidia/genmol/generate"
if HOSTED else "http://localhost:8000/generate"
)
headers = {"Content-Type": "application/json"}
if HOSTED:
headers["Authorization"] = f"Bearer {os.getenv('NGC_API_KEY')}"
payload = {
"smiles": "[*{20-30}]", # SAFE notation
"num_molecules": 30,
"temperature": "1", # string, not float
"noise": "1", # string, not float
"step_size": 1,
"scoring": "QED", # or "LogP"
"unique": False,
}
response = requests.post(url, headers=headers, json=payload, timeout=180)
response.raise_for_status()
result = response.json()
Gotchas:
temperatureandnoiseare strings.num_moleculesis 1-1000; invalid/duplicate molecules may be filtered, so request extra when the user needs a minimum count.scoringis"QED"for drug-likeness or"LogP"for lipophilicity.- Set
unique=Truefor deduplicated analog lists.
Save And Report Output
Sort molecules by score, print the top ranks, and write a .smi file as shown
in references/examples.md under Save Ranked
Results. For chemical validity, uniqueness, PAINS/alerts, and visualization
with RDKit, read references/validation.md.
Limits And Troubleshooting
- Fewer molecules than requested is expected after filtering.
- Invalid SAFE strings cause
status: "failed"or validation errors. - Install
safe-molonly for scaffold, motif, or lead-optimization workflows; de novo masks work without conversion. - Local startup downloads about 20 GB into
LOCAL_NIM_CACHE. - Container issues: confirm
nvidia-smi, NVIDIA Container Toolkit, and--runtime=nvidia; useNIM_TEST_GPUto choose the single visible GPU.
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