alchemist-nrel 0.3.0__py3-none-any.whl → 0.3.2__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- alchemist_core/__init__.py +2 -2
- alchemist_core/acquisition/botorch_acquisition.py +84 -126
- alchemist_core/data/experiment_manager.py +196 -20
- alchemist_core/models/botorch_model.py +292 -63
- alchemist_core/models/sklearn_model.py +175 -15
- alchemist_core/session.py +3532 -76
- alchemist_core/utils/__init__.py +3 -1
- alchemist_core/utils/acquisition_utils.py +60 -0
- alchemist_core/visualization/__init__.py +45 -0
- alchemist_core/visualization/helpers.py +130 -0
- alchemist_core/visualization/plots.py +1449 -0
- alchemist_nrel-0.3.2.dist-info/METADATA +185 -0
- {alchemist_nrel-0.3.0.dist-info → alchemist_nrel-0.3.2.dist-info}/RECORD +34 -29
- {alchemist_nrel-0.3.0.dist-info → alchemist_nrel-0.3.2.dist-info}/WHEEL +1 -1
- {alchemist_nrel-0.3.0.dist-info → alchemist_nrel-0.3.2.dist-info}/entry_points.txt +1 -1
- {alchemist_nrel-0.3.0.dist-info → alchemist_nrel-0.3.2.dist-info}/top_level.txt +0 -1
- api/example_client.py +7 -2
- api/main.py +3 -2
- api/models/requests.py +76 -1
- api/models/responses.py +102 -2
- api/routers/acquisition.py +25 -0
- api/routers/experiments.py +352 -11
- api/routers/sessions.py +195 -11
- api/routers/visualizations.py +6 -4
- api/routers/websocket.py +132 -0
- run_api.py → api/run_api.py +8 -7
- api/services/session_store.py +370 -71
- api/static/assets/index-B6Cf6s_b.css +1 -0
- api/static/assets/{index-C0_glioA.js → index-B7njvc9r.js} +223 -208
- api/static/index.html +2 -2
- ui/gpr_panel.py +11 -5
- ui/target_column_dialog.py +299 -0
- ui/ui.py +52 -5
- alchemist_core/models/ax_model.py +0 -159
- alchemist_nrel-0.3.0.dist-info/METADATA +0 -223
- api/static/assets/index-CB4V1LI5.css +0 -1
- {alchemist_nrel-0.3.0.dist-info → alchemist_nrel-0.3.2.dist-info}/licenses/LICENSE +0 -0
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Metadata-Version: 2.4
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Name: alchemist-nrel
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Version: 0.3.0
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Summary: Active learning and optimization toolkit for chemical and materials research
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Author-email: Caleb Coatney <caleb.coatney@nrel.gov>
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License: BSD-3-Clause
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Project-URL: Homepage, https://github.com/NREL/ALchemist
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Project-URL: Documentation, https://nrel.github.io/ALchemist/
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Project-URL: Source, https://github.com/NREL/ALchemist
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Project-URL: Bug Tracker, https://github.com/NREL/ALchemist/issues
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Project-URL: Changelog, https://github.com/NREL/ALchemist/releases
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Keywords: active learning,bayesian optimization,gaussian processes,materials science,chemistry
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Classifier: Development Status :: 4 - Beta
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Classifier: Intended Audience :: Science/Research
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Classifier: License :: OSI Approved :: BSD License
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Classifier: Operating System :: OS Independent
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Classifier: Programming Language :: Python :: 3
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Classifier: Programming Language :: Python :: 3.11
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Classifier: Programming Language :: Python :: 3.12
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Classifier: Topic :: Scientific/Engineering
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Classifier: Topic :: Scientific/Engineering :: Chemistry
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Requires-Python: >=3.11
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Description-Content-Type: text/markdown
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License-File: LICENSE
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Requires-Dist: botorch
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Requires-Dist: uvicorn[standard]>=0.27.0
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Requires-Dist: requests
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Dynamic: license-file
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<img src="docs/assets/NEW_LOGO_LIGHT.png" alt="ALchemist" width="50%" />
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**ALchemist: Active Learning Toolkit for Chemical and Materials Research**
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ALchemist is a modular Python toolkit that brings active learning and Bayesian optimization to experimental design in chemical and materials research. It is designed for scientists and engineers who want to efficiently explore or optimize high-dimensional variable spaces—without writing code—using an intuitive graphical interface.
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**NREL Software Record:** SWR-25-102
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---
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## 📖 Documentation
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Full user guide and documentation:
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[https://nrel.github.io/ALchemist/](https://nrel.github.io/ALchemist/)
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---
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## 🚀 Overview
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ALchemist accelerates discovery and optimization by combining:
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- **Flexible variable space definition:** Real, integer, and categorical variables with bounds or discrete values.
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- **Probabilistic surrogate modeling:** Gaussian process regression via BoTorch or scikit-optimize backends.
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- **Advanced acquisition strategies:** Efficient sampling using qEI, qPI, qUCB, and qNegIntegratedPosteriorVariance.
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- **Modern web interface:** React-based UI with FastAPI backend for seamless active learning workflows.
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- **Autonomous optimization:** Human-out-of-the-loop optimization for real-time process control.
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- **Experiment tracking:** CSV logging, reproducible random seeds, and error tracking.
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- **Extensibility:** Abstract interfaces for models and acquisition functions enable future backend and workflow expansion.
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### Use Cases
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- **Interactive Optimization**: Desktop GUI or web UI for manual experiment design
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- **Programmatic Workflows**: Python Session API for scripts and notebooks
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- **Autonomous Operation**: REST API for real-time process control (reactors, synthesis, etc.)
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- **Remote Collaboration**: Web-based interface accessible from any device
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---
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## 🧭 Quick Start
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### Installation
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**Requirements:** Python 3.11 or higher
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We recommend using [Anaconda](https://www.anaconda.com/products/distribution) to manage your Python environments.
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**1. Create a new environment:**
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```bash
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conda create -n alchemist-env python=3.11
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conda activate alchemist-env
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```
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**2. Install ALchemist:**
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*Option A: From PyPI (recommended):*
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```bash
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pip install alchemist-nrel
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```
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*Option B: From GitHub:*
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```bash
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pip install git+https://github.com/NREL/ALchemist.git
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```
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*Option C: Development install (for contributors):*
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```bash
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git clone https://github.com/NREL/ALchemist.git
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cd ALchemist
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pip install -e .
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```
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All dependencies are specified in `pyproject.toml` and will be installed automatically.
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**Note:** The web UI is pre-built and included in the package. You do **not** need Node.js/npm to use ALchemist unless you're developing the frontend.
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### Running ALchemist
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**Web Application (Recommended):**
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```bash
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alchemist-web
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# Opens at http://localhost:8000
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```
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**Desktop Application:**
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```bash
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alchemist
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# Launches CustomTkinter GUI
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```
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**Development Mode (Frontend Developers):**
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```bash
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# Terminal 1: Backend with hot-reload
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python run_api.py
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# Terminal 2: Frontend with hot-reload
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cd alchemist-web
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npm install # First time only
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npm run dev
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# Opens at http://localhost:5173
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```
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```bash
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docker run -p 8000:8000 ghcr.io/nrel/alchemist:latest
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# Or build from source:
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cd docker
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docker-compose up --build
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```
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For step-by-step instructions, see the [Getting Started](https://nrel.github.io/ALchemist/) section of the documentation.
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---
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## 📁 Project Structure
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```
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ALchemist/
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├── alchemist_core/ # Core Python library
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├── alchemist-web/ # React frontend application
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├── api/ # FastAPI backend
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├── docker/ # Docker configuration files
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├── scripts/ # Build and development scripts
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├── tests/ # Test suite
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├── docs/ # Documentation (MkDocs)
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├── memory/ # Development notes and references
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└── run_api.py # API server entry point
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```
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## 🛠️ Development Status
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ALchemist is under active development at NREL as part of the DataHub project within the ChemCatBio consortium. It is designed to be approachable for non-ML researchers and extensible for advanced users. Planned features include:
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- Enhanced initial sampling and DoE methods
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- Additional model types and acquisition strategies
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- Improved visualization tools
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- GUI reimplementation in PySide6 for broader compatibility
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- Support for multi-output models and multi-objective optimization
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---
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## 🐞 Issues & Troubleshooting
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If you encounter any issues or have questions, please [open an issue on GitHub](https://github.com/NREL/ALchemist/issues) or contact ccoatney@nrel.gov.
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For the latest known issues and troubleshooting tips, see the [Issues & Troubleshooting Log](docs/ISSUES_LOG.md).
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We appreciate your feedback and bug reports to help improve ALchemist!
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---
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## 📄 License
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This project is licensed under the BSD 3-Clause License. See the [LICENSE](LICENSE) file for details.
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---
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## 🔗 Repository
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[https://github.com/NREL/ALchemist](https://github.com/NREL/ALchemist)
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