ai4science-studio: Command for Claude Code

.claude/commands/run-reinvent4.md

run-reinvent4 is a command for Claude Code from AMDResearch/ai4science-studio. It costs 0 tokens per session (416 once invoked), scanned A, original, MIT.

A guided workflow for transfer learning with REINVENT4, a tool that fine-tunes molecular-design models using examples of chemical structures. It runs on AMD GPUs and is intended for research and engineering.

In plain words
What is it for?
Use it to create or provide a TOML settings file, supply a SMILES file—a text list describing molecules—and produce a fine-tuned model and logs.
Why use it?
It organizes the setup, configuration, container, and training steps needed to adapt a model to a focused set of molecules. It also checks for the cluster settings required to run it.

Command for Claude Code

Written for Claude Code: $ARGUMENTS substitution.

This is AMDResearch/ai4science-studio's own configuration. It tells Claude Code how to work on ai4science-studio itself, so it is not a mod to install elsewhere. Copy it as a starting point and replace the rules that are about this project. Everything ai4science-studio configures →

Needs its repository: it runs a file that does not travel with it, so clone the repository first. The line is docker exec reinvent4 bash /workspace/run_tl.sh.

Reuse

Borrowing it

Nothing to install: this file belongs to AMDResearch/ai4science-studio. Take a copy, put it at the same path in your own repository, and replace the rules that are about this project with yours.

Copy the file
curl -O https://raw.githubusercontent.com/AMDResearch/ai4science-studio/main/.claude/commands/run-reinvent4.md
Clone the repo
git clone --depth 1 https://github.com/AMDResearch/ai4science-studio

Made for: Claude Code.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for run-reinvent4

README.md
[![agentmods](https://agentmods.dev/badge/commands/amdresearch/ai4science-studio/run-reinvent4.svg)](https://agentmods.dev/commands/amdresearch/ai4science-studio/run-reinvent4)
Your own site
<a href="https://agentmods.dev/commands/amdresearch/ai4science-studio/run-reinvent4"><img src="https://agentmods.dev/badge/commands/amdresearch/ai4science-studio/run-reinvent4.svg" alt="Measured on agentmods" height="20"></a>
Per session 0 Only the description is in the session, so the agent can decide to use it. The body loads when it is invoked.
When invoked 416 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00000 $0.00416
Opus 5 $0.00000 $0.00208
Sonnet 5 $0.00000 $0.00083
Haiku 4.5 $0.00000 $0.00042

Measured 8d ago against content hash 20aab624d434, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-08, from the pricing page.

Security

Grade A, and why

run-reinvent4 scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 8d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

.claude/commands/run-reinvent4.md · 63 lines

What it actually says

Run REINVENT4 transfer learning on an AMD cluster

Guide the user through running REINVENT4 transfer learning for molecular design on AMD GPUs.

Research / engineering use only. Not for clinical or diagnostic use.

Step 0 — Cluster config check

Check if .cluster-config.yaml (repo root) or ~/.config/ai4science-studio/cluster.yaml exists. If neither exists, run the /init-cluster flow first. If a config exists, read it and pre-fill container runtime and SLURM partition/account from saved values.

Step 1 — Questionnaire

Q0. TOML config Do you have a transfer learning TOML config file ready? If not, I will help you create one from the template at healthcare/models/REINVENT4/examples/tl_config.toml.template.

Q1. Input SMILES file Path to your focused SMILES file for transfer learning (one SMILES per line)?

Q2. Number of epochs Default: 10. How many?

Q3. Output directory Where to write the fine-tuned model and logs?


Step 2 — Setup

Docker

cd healthcare/models/REINVENT4/examples
./docker_run.sh

This clones REINVENT4, installs deps, and starts the container.

Step 3 — Run

docker exec reinvent4 bash /workspace/run_tl.sh

Or with custom config:

docker exec -e CONFIG_FILE=/workspace/my_config.toml reinvent4 bash /workspace/run_tl.sh

Step 4 — Monitor

Check RESULTS_DIR/tl_run.log for training progress.

Expected results

Task Notes
Transfer learning (10 epochs) Fine-tuned LSTM prior biased toward target chemical space

Output: fine-tuned .model file in the results directory.

Arguments

$ARGUMENTS

Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 8d ago First seen · 63 lines · 0 tokens per session scan A 20aab624d434

Subscribe to this mod's changes

run-reinvent4 is a command published in the GitHub repository AMDResearch/ai4science-studio (4 stars, last pushed 1mo ago), licensed MIT. It costs nothing until one of its globs matches a file; then it loads 416 tokens. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-31.