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autolab-inverse-design

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Open-source closed-loop inverse design platform for experiment optimization, goal-driven parameter recommendation, and iterative learning from real-world results.

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# AutoLab

AutoLab is an open-source closed-loop inverse design platform for experiment optimization. Give it a target metric and a parameter space, and it proposes the next batch of experiments, records real results, and updates its recommendations over time.

中文简介：AutoLab 是一个面向实验与工业优化的开源闭环逆向设计平台。用户给出目标指标和参数空间后，系统会生成下一轮实验建议，记录真实结果，并持续迭代更新模型与决策。

## Why AutoLab

Most optimization tooling stops at forward prediction: given `x`, predict `y`.

AutoLab focuses on the inverse problem: given a desired `y*`, decide what to try next.

It combines:

- target-driven candidate generation
- iterative learning from real observations
- run, report, and delivery tracking
- API, CLI, dashboard, and demo interfaces
- an extensible model zoo and optimizer backend layer

## How It Works

```mermaid
flowchart LR
    A["Define target and parameter space"] --> B["Generate candidate experiments"]
    B --> C["Run experiments in the real world"]
    C --> D["Record observations and diagnostics"]
    D --> E["Retrain models and update strategy"]
    E --> B
```

In practice, AutoLab helps teams move from "what should we try next?" to a repeatable loop of propose, observe, learn, and refine.

## What You Can Do

- Define an optimization task with a target value and bounded parameter space.
- Bootstrap initial candidates, record observations, and iterate through new proposals.
- Compare surrogate models and uncertainty signals across iterations.
- Use the web demo and dashboard to inspect convergence and workflow state.
- Extend storage, optimizer backends, and delivery connectors for your own workflows.

## Typical Use Cases

- materials and formulation optimization
- battery, chemistry, and reaction-condition search
- process parameter tuning for expensive experiments
- internal R&D tooling for closed-loop decision support

## Quick Start

```bash
cd /path/to/quant-inverse-system
make install-api
make demo-data
make serve
```

Then open:

- `http://127.0.0.1:8000/demo`
- `http://127.0.0.1:8000/dashboard`

If you want local development and the same dependency set used by CI:

```bash
make install-dev
```

If you want optional boosting models:

```bash
make install-boosting
```

On macOS, installing boosting dependencies from scratch may require:

```bash
brew install libomp
```

## Installation Options

Minimal runtime:

```bash
python3 -m pip install -e .
```

API runtime:

```bash
python3 -m pip install -r requirements-api.txt
```

Development and tests:

```bash
python3 -m pip install -r requirements-dev.txt
```

Optional BoTorch backend:

```bash
python3 -m pip install -r requirements-botorch.txt
```

Optional boosting models:

```bash
python3 -m pip install -r requirements-boosting.txt
```

More dependency details are documented in [docs/REQUIREMENTS.md](docs/REQUIREMENTS.md).

## Project Status

AutoLab is currently a `v0.1` open-source prototype.

It is suitable for:

- research validation
- platform extension
- closed-loop optimization workflow prototyping
- demos and secondary development

It is not yet:

- a production-ready multi-tenant platform
- a full laboratory automation system
- a mature industrial execution stack

For scope, limitations, and tradeoffs, see [docs/CURRENT_LIMITS.md](docs/CURRENT_LIMITS.md) and [docs/FAQ.md](docs/FAQ.md).

## Documentation

- Start here: [docs/README.md](docs/README.md)
- Getting started with commands, data formats, APIs, and task lifecycle: [docs/USAGE_GUIDE.md](docs/USAGE_GUIDE.md)
- System structure and module boundaries: [docs/ARCHITECTURE.md](docs/ARCHITECTURE.md)
- Algorithm design, model zoo, and optimizer behavior: [docs/ALGORITHM.md](docs/ALGORITHM.md)
- Current limitations and intended scope: [docs/CURRENT_LIMITS.md](docs/CURRENT_LIMITS.md)
- Common questions: [docs/FAQ.md](docs/FAQ.md)
- Contributing guidelines: [CONTRIBUTING.md](CONTRIBUTING.md)
- Security policy: [SECURITY.md](SECURITY.md)
- Roadmap: [docs/ROADMAP.md](docs/ROADMAP.md)

## Development Checks

```bash
make test
make compile
make check-frontend
make release-check
```

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