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Add SandboxAQ Foundry model agent #230

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b747b45
Remove SandboxAQ Foundry model agent pending separate review
sravankumarux Oct 9, 2026
b3f2697
Add SandboxAQ Foundry model agent
sravankumarux Oct 9, 2026
9b0de79
Fix sandboxaq README image build step
sravankumarux Oct 9, 2026
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2 changes: 1 addition & 1 deletion agents/aqcat/README.md
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Expand Up @@ -10,7 +10,7 @@ This agent gives Discovery users conversational access to that capability. A res

**Intended user:** computational chemists, catalysis researchers, and materials scientists doing candidate triage.

**Related agents.** [`aqpotency`](../aqpotency/README.md) covers small-molecule potency and selectivity on the same platform and the same connection. [`sandboxaq`](../sandboxaq/README.md) is separate — it prompts a SandboxAQ model you have subscribed to in Azure AI Foundry, and needs no platform tenant.
**Related agents.** [`aqpotency`](../aqpotency/README.md) covers small-molecule potency and selectivity on the same platform and the same connection.

**Successful outcome:** a ranked, correctly-attributed set of adsorption energies with units intact, each reported with its convergence status and the resolved bulk identifier, plus an explicit statement of which systems fall outside the model's applicability.

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2 changes: 1 addition & 1 deletion agents/aqpotency/README.md
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Expand Up @@ -10,7 +10,7 @@ This agent gives Discovery users conversational access to three framings of that

**Intended user:** medicinal chemists, computational chemists, and computational biologists prioritizing compounds and assessing off-target liabilities.

**Related agents.** [`aqcat`](../aqcat/README.md) covers catalysis and surface reactivity on the same platform and the same connection. [`sandboxaq`](../sandboxaq/README.md) is separate — it prompts a SandboxAQ model you have subscribed to in Azure AI Foundry, and needs no platform tenant.
**Related agents.** [`aqcat`](../aqcat/README.md) covers catalysis and surface reactivity on the same platform and the same connection.

**Successful outcome:** predicted potencies with uncertainty, correctly attributed to molecule and target, with weakly-supported predictions clearly marked so they are not ranked as though they were confident.

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27 changes: 11 additions & 16 deletions agents/sandboxaq/README.md
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Expand Up @@ -14,18 +14,6 @@ endpoint from a Discovery-managed tool container. This deployment includes:
- **Tool Definition**: Configuration for the `sandboxaq-model` tool
- **Agent Definition**: AI agent configuration for the SandboxAQ agent

### Which SandboxAQ agent do I want?

Three SandboxAQ agents are published in this catalog. Choose by what you have access to:

| Agent | Use it when | Requires |
|---|---|---|
| **`sandboxaq`** (this one) | You have subscribed to a SandboxAQ model in Azure AI Foundry and want to prompt it directly | A SandboxAQ model subscription in Foundry |
| [**`aqcat`**](../aqcat/README.md) | You want adsorption energies and surface reactivity for catalysis | A SandboxAQ AI Simulation Platform tenant |
| [**`aqpotency`**](../aqpotency/README.md) | You want small-molecule potency, panel scans, or selectivity | A SandboxAQ AI Simulation Platform tenant |

This agent is general-purpose inference against a model deployment you control. The other two are domain agents that reach specific scientific tools on the SandboxAQ platform.

## Prerequisites

Before starting the deployment, ensure you have:
Expand All @@ -40,12 +28,17 @@ Before starting the deployment, ensure you have:

### Step 1: Build and Publish Docker Image

1. **Build the image** from this tool directory:
1. **Build the image** from the tool directory, `tools/sandboxaq-model/`,
which contains the Dockerfile:

```bash
docker build -t sandboxaq-model:latest .
cd tools/sandboxaq-model
docker build --platform linux/amd64 -t sandboxaq-model:latest .
```

> `--platform linux/amd64` is required when building on Apple Silicon or
> other ARM machines; the tool runs on x86-64 Azure VMs.

2. **Tag the image** for your Azure Container Registry:

```bash
Expand Down Expand Up @@ -114,7 +107,9 @@ The SandboxAQ agent provides:

This agent operates as a `kind: prompt` agent within Discovery Studio.

User Input → SandboxAQ Agent (LLM) → sandboxaq-model Tool (Container) → Azure AI Foundry → Results
```text
User Input → SandboxAQ Agent (LLM) → sandboxaq-model Tool (Container) → Azure AI Foundry → Results
```

- **Model:** Configured via the `{{CHAT-MODEL}}` parameter at deploy time
- **Tool:** `sandboxaq-model` container exposing a `python3` code environment
Expand Down Expand Up @@ -166,7 +161,7 @@ endpoint URL or credential.
For issues or questions with this agent, contact SandboxAQ:
<https://www.sandboxaq.com/contact>

SandboxAQ contact: support@sandboxaq.com
SandboxAQ contact: <support@sandboxaq.com>

For platform issues, open a GitHub issue:
<https://github.com/microsoft/discovery/issues>
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