# Proposal: AI Copilot for AiiDA (Multi-Agent + RAG)

**URL:** <https://aiida.discourse.group/t/proposal-ai-copilot-for-aiida-multi-agent-rag/713>\
**Category:** General Usage\
**Created:** [February 26, 2026, 9:36am UTC](https://aiida.discourse.group/t/proposal-ai-copilot-for-aiida-multi-agent-rag/713 "2026-02-26T09:36:58Z")\
**Posts on this page:** 3\
**Page:** 1

<div class="post-metadata">

**Author:** ![Unnati\_Kadam](https://yyz2.discourse-cdn.com/free1/user_avatar/aiida.discourse.group/unnati_kadam/32/393_2.png) [@Unnati\_Kadam](https://aiida.discourse.group/u/Unnati_Kadam)\
**Post date:** [February 26, 2026, 9:36am UTC](https://aiida.discourse.group/t/proposal-ai-copilot-for-aiida-multi-agent-rag/713/1 "2026-02-26T09:36:58Z")

</div>

Hi everyone,

After reading this year’s GSoC proposal on implementing a natural language interface for AiiDA using multi-agent AI, I’ve been thinking about a possible direction and would love to get early feedback.

Rather than approaching this as a simple chat-based wrapper around CLI commands, I’m considering framing it as an **“AI Copilot” for AiiDA** , an intelligent assistant that integrates into the workflow lifecycle and assists users in a structured, architecture-aware way.

AiiDA has a rich architecture (engine, workflows, provenance graph, plugins), and a natural language interface should ideally:

- Respect provenance integrity
- Avoid unsafe or careless code generation
- Integrate cleanly with existing abstractions
- Be maintainable and modular

Given the team’s concerns about low-effort AI-generated contributions, I think this project should focus heavily on architectural design and validation mechanisms rather than just LLM integration.

## High-Level Concept

The AI Copilot would assist users in:

1. **Workflow Design**

2. **Debugging**

3. **Provenance Exploration**

4. **Optimization & Suggestions**

* * *

## Proposed Architecture

Instead of a single LLM, I’m considering a modular agent structure:

1. 
### Intent Agent

Classifies user requests (create workflow, debug, inspect provenance, etc.).

1. 
### Context / Retrieval Agent (RAG)

Retrieves relevant information from:

- AiiDA documentation
- Local workflow code
- Execution logs
- Node metadata / provenance graph

This would ground responses and reduce hallucinations.

1. 
### Execution / Generation Agent

Generates:

- WorkChain templates
- QueryBuilder queries
- Explanations
- Debugging suggestions

All outputs would be structured and constrained to AiiDA’s abstractions.

1. 
### Validation / Safety Layer

Checks:

- Compatibility with AiiDA’s architecture
- Proper engine usage (`run`, `submit`, etc.)
- Schema correctness

This layer would help address concerns around uncontrolled LLM-generated code.

## Preliminary Technical Goals

If this direction aligns with the team’s expectations, I would aim to:

- Draft a more detailed architectural design (components, data flow, extension points)
- Define strict output schemas for generated code
- Prototype a minimal but well-structured implementation

* * *

## Open Questions

I’d really appreciate feedback on this. Looking forward to your thoughts — and excited about the possibility of building with AIIDA.

Thanks!  
Unnati Kadam

---

<div class="post-metadata">

**Author:** ![geiger\_j](https://yyz2.discourse-cdn.com/free1/user_avatar/aiida.discourse.group/geiger_j/32/57_2.png) [@geiger\_j](https://aiida.discourse.group/u/geiger_j)\
**Post date:** [March 27, 2026, 4:21pm UTC](https://aiida.discourse.group/t/proposal-ai-copilot-for-aiida-multi-agent-rag/713/2 "2026-03-27T16:21:26Z")

</div>

Hi Unnati,

Thanks for your interest and for sharing your thinking!

As I just mentioned in the [official GSoC thread](https://aiida.discourse.group/t/google-summer-of-code-gsoc-2026/706), we are not providing individual feedback on proposal directions before the portal closes. Please submit your application via the [GSoC portal](https://summerofcode.withgoogle.com) before March 31st at 18:00 UTC, covering all points in our application requirements.

We also ask that GSoC-related discussions be kept in the main GSoC thread rather than separate topics.

The AiiDA team

---

<div class="post-metadata">

**Author:** ![geiger\_j](https://yyz2.discourse-cdn.com/free1/user_avatar/aiida.discourse.group/geiger_j/32/57_2.png) [@geiger\_j](https://aiida.discourse.group/u/geiger_j)\
**Post date:** [March 27, 2026, 4:21pm UTC](https://aiida.discourse.group/t/proposal-ai-copilot-for-aiida-multi-agent-rag/713/3 "2026-03-27T16:21:42Z")

</div>