NVIDIA-BioNeMo / bionemo-agent-toolkit read at ce151c1 · 2026-08-01

The toolbox that lets an agent run the experiment, not describe it.

A frontier model supplies the reasoning. BioNeMo supplies the instruments — folding, docking, generative chemistry, binder design, genomics — as 31 skills that tell an agent which endpoint to call, exactly how the payload is shaped, and which of its own habits will produce a 422.

$npx skills add NVIDIA-BioNeMo/bionemo-agent-toolkit
31 Skills across six families, from single-endpoint NIM wrappers to eight-step training lifecycles counted in repo
1.4 TB MSA-Search's full local database set — the reason its skill spends most of its length on deployment, not science msa-search-nim
80 → 13.5 min Same database pull, built-in downloader vs. range-parallel aria2c, measured on an H100 node msa-search-nim
2 Skills the repo marks pending validation — OpenFold3 and the MSA→OpenFold3 pipeline both timed out in hosted evals README
01 — Catalog

Every skill in the repo

Open a card for the real request shape, the parameters that matter, the artifacts you get back, and the failure mode — the specific mistake each SKILL.md exists to stop an agent making. Those are quoted from the skill files, not inferred.

02 — Orchestration

The four skills that compose the others

The hard part of multi-step science is the handoff: what one service emits has to be exactly what the next one accepts, and the filter between them decides what survives. These skills own that glue and say so explicitly — protein-binder-design calls its handoff contracts “the fragile glue” and declines to duplicate per-NIM API detail. Click any stage to open that skill above.

03 — Anatomy

What a skill actually is

A directory: one SKILL.md with YAML frontmatter and plain instructions, a references/ folder the agent is told to load only when it needs to, and a bounded eval case. Nothing harness-specific — the same directory installs into Claude Code, Codex, and partner frameworks.

nim-skills/boltz2-nim/
├─ SKILL.md            # the router
├─ references/
│  ├─ api.md           # endpoints, schemas, docker flags
│  ├─ science.md       # strengths, limits, handoffs
│  ├─ parameters.md    # sampling, MSA, affinity tuning
│  ├─ validation.md    # mmCIF / confidence / chemistry
│  └─ examples.md      # compact payload patterns
└─ evals/
   ├─ evals.json       # one bounded case
   └─ config.yml

---
name: boltz2-nim
description: >
  Use Boltz2 NIM for biomolecular structure prediction
  and binding affinity. Invoke for Boltz2, protein
  structures, protein-ligand/DNA/RNA complexes, SMILES
  or CCD ligands, pIC50/IC50 affinity scoring, mmCIF
  output, hosted NVIDIA API calls, or local Docker
  deployment.
license: Apache-2.0 AND CC-BY-4.0
compatibility: "requests>=2.28"
allowed-tools: Bash, Read, Write, AskUserQuestion
---

# Boltz2 NIM
Predict biomolecular structures and optional ligand
affinity. Use this SKILL.md for first-pass hosted/local
usage; load supplemental files only when needed.

Progressive disclosure is the token story

Every NIM skill is a short router that names five reference files and instructs the agent to open them only when the task demands it. The KERMT skills go further and carry their own budget in a frontmatter comment — one is annotated “~165 lines, ~1900 tokens” against a stated cap of 500 lines and 5000 tokens.

Hosted and local are different APIs

Hosted NIMs live at health.api.nvidia.com/v1/… behind Authorization: Bearer $NGC_API_KEY. Local containers come from nvcr.io, need LOCAL_NIM_CACHE, and take no auth header once ready — and their paths drop the /v1/. Several skills spend a paragraph on that one difference because a local 404 is almost always a stray /v1/.

The mounts are not uniform either: ProteinMPNN and MolMIM cache at /home/nvs/.cache/nim while the rest use /opt/nim/.cache.

How lift is measured

Each NIM skill ships one bounded evals/evals.json case. astra-skill-eval turns it into Harbor tasks and runs the same prompt twice — with the skill and without — against the real hosted endpoint, so whether the agent even discovers the correct call is part of the score. Deterministic RLVR-style graders for the local-GPU workflows are listed as TODO.

Dual-licensed

Source code under Apache-2.0, the skills and documentation under CC-BY-4.0. Individual skills reference third-party data sources with their own terms.