autoemulate 0.1.0__tar.gz

autoemulate-0.1.0/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2024 The Alan Turing Institute
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

autoemulate-0.1.0/PKG-INFO

@@ -0,0 +1,115 @@
+Metadata-Version: 2.1
+Name: autoemulate
+Version: 0.1.0
+Summary: An emulator platform for Digital Twins
+License: MIT
+Author: Martin Stoffel
+Author-email: mstoffel@turing.ac.uk
+Requires-Python: >=3.10,<3.13
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Provides-Extra: docs
+Requires-Dist: iprogress (>=0.4,<0.5)
+Requires-Dist: ipywidgets (>=8.1.2,<9.0.0)
+Requires-Dist: joblib (>=1.3.2,<2.0.0)
+Requires-Dist: lightgbm (>=4.3.0,<5.0.0)
+Requires-Dist: matplotlib (>=3.7.2,<4.0.0)
+Requires-Dist: mogp-emulator (>=0.7.2,<0.8.0)
+Requires-Dist: numpy (>=1.24,<2.0)
+Requires-Dist: pandas (>=2.1,<3.0)
+Requires-Dist: scikit-learn (>=1.3.0,<2.0.0)
+Requires-Dist: scikit-optimize (>=0.9.0,<0.10.0)
+Requires-Dist: scipy (>=1.11.3,<2.0.0)
+Requires-Dist: skorch (>=0.15.0,<0.16.0)
+Requires-Dist: torch (>=2.1.0,<3.0.0)
+Requires-Dist: tqdm (>=4.66.2,<5.0.0)
+Description-Content-Type: text/markdown
+
+# AutoEmulate
+
+![CI](https://github.com/alan-turing-institute/autoemulate/actions/workflows/ci.yaml/badge.svg)
+[![codecov](https://codecov.io/gh/alan-turing-institute/autoemulate/graph/badge.svg?token=XD1HXQUIGK)](https://codecov.io/gh/alan-turing-institute/autoemulate)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![All Contributors](https://img.shields.io/github/all-contributors/alan-turing-institute/autoemulate?color=ee8449&style=flat-square)](#contributors)
+
+<!-- SPHINX-START -->
+
+Simulations of physical systems are often slow and need lots of compute, which makes them unpractical for applications like digital twins, or when they have to run thousands of times to do uncertainty quantification or sensitivity analyses. The goal of `AutoEmulate` is to make it easy to replace simulations with fast, accurate emulators. To do this, `AutoEmulate` automatically fits and compares lots of models, like *Radial Basis Functions*, *Gaussian Processes* or *Neural Networks* to find the best emulator for a simulation.
+
+The project is in early development. 
+
+<img src="https://raw.githubusercontent.com/alan-turing-institute/autoemulate/main/misc/robot2.png" alt="" width="38.2%">
+
+## installation
+
+```bash
+pip install autoemulate
+```
+
+development version from GitHub:
+
+```bash
+pip install git+https://github.com/alan-turing-institute/autoemulate.git
+```
+
+or for contributors using [Poetry](https://python-poetry.org/):
+
+```bash
+git clone https://github.com/alan-turing-institute/autoemulate.git
+cd autoemulate
+poetry install
+```
+
+## quick start
+
+```python
+import numpy as np
+from autoemulate.compare import AutoEmulate
+from autoemulate.experimental_design import LatinHypercube
+from autoemulate.simulations.projectile import simulate_projectile
+
+# sample from a simulation
+lhd = LatinHypercube([(-5., 1.), (0., 1000.)])
+X = lhd.sample(100)
+y = np.array([simulate_projectile(x) for x in X])
+# compare emulator models
+ae = AutoEmulate()
+ae.setup(X, y)
+best_model = ae.compare() 
+# training set cross-validation results
+ae.print_results() 
+# test set results for the best model
+ae.evaluate_model(best_model) 
+# refit on full data
+best_emulator = ae.refit_model(best_model) 
+# emulate
+best_emulator.predict(X)
+```
+
+## documentation
+
+You can find tutorials, FAQs and the API reference [here](https://alan-turing-institute.github.io/autoemulate/). The documentation is still work in progress.
+
+## Contributors
+
+<!-- ALL-CONTRIBUTORS-LIST:START - Do not remove or modify this section -->
+<!-- prettier-ignore-start -->
+<!-- markdownlint-disable -->
+<table>
+  <tbody>
+    <tr>
+      <td align="center" valign="top" width="14.28%"><a href="http://www.westerling.nu"><img src="https://avatars.githubusercontent.com/u/7298727?v=4?s=100" width="100px;" alt="Kalle Westerling"/><br /><sub><b>Kalle Westerling</b></sub></a><br /><a href="#doc-kallewesterling" title="Documentation">📖</a> <a href="#code-kallewesterling" title="Code">💻</a> <a href="#content-kallewesterling" title="Content">🖋</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://bryanli.io"><img src="https://avatars.githubusercontent.com/u/9648242?v=4?s=100" width="100px;" alt="Bryan M. Li"/><br /><sub><b>Bryan M. Li</b></sub></a><br /><a href="#code-bryanlimy" title="Code">💻</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/mastoffel"><img src="https://avatars.githubusercontent.com/u/7348440?v=4?s=100" width="100px;" alt="martin"/><br /><sub><b>martin</b></sub></a><br /><a href="#code-mastoffel" title="Code">💻</a> <a href="#ideas-mastoffel" title="Ideas, Planning, & Feedback">🤔</a> <a href="#doc-mastoffel" title="Documentation">📖</a> <a href="#maintenance-mastoffel" title="Maintenance">🚧</a> <a href="#research-mastoffel" title="Research">🔬</a> <a href="#review-mastoffel" title="Reviewed Pull Requests">👀</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/edaub"><img src="https://avatars.githubusercontent.com/u/45598892?v=4?s=100" width="100px;" alt="Eric Daub"/><br /><sub><b>Eric Daub</b></sub></a><br /><a href="#ideas-edaub" title="Ideas, Planning, & Feedback">🤔</a> <a href="#projectManagement-edaub" title="Project Management">📆</a> <a href="#review-edaub" title="Reviewed Pull Requests">👀</a> <a href="#code-edaub" title="Code">💻</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/snie007"><img src="https://avatars.githubusercontent.com/u/20723650?v=4?s=100" width="100px;" alt="steven niederer"/><br /><sub><b>steven niederer</b></sub></a><br /><a href="#ideas-snie007" title="Ideas, Planning, & Feedback">🤔</a> <a href="#content-snie007" title="Content">🖋</a> <a href="#projectManagement-snie007" title="Project Management">📆</a></td>
+    </tr>
+  </tbody>
+</table>
+
+<!-- markdownlint-restore -->
+<!-- prettier-ignore-end -->
+
+<!-- ALL-CONTRIBUTORS-LIST:END -->

autoemulate-0.1.0/README.md

@@ -0,0 +1,86 @@
+# AutoEmulate
+
+![CI](https://github.com/alan-turing-institute/autoemulate/actions/workflows/ci.yaml/badge.svg)
+[![codecov](https://codecov.io/gh/alan-turing-institute/autoemulate/graph/badge.svg?token=XD1HXQUIGK)](https://codecov.io/gh/alan-turing-institute/autoemulate)
+[![Code style: black](https://img.shields.io/badge/code%20style-black-000000.svg)](https://github.com/psf/black)
+[![All Contributors](https://img.shields.io/github/all-contributors/alan-turing-institute/autoemulate?color=ee8449&style=flat-square)](#contributors)
+
+<!-- SPHINX-START -->
+
+Simulations of physical systems are often slow and need lots of compute, which makes them unpractical for applications like digital twins, or when they have to run thousands of times to do uncertainty quantification or sensitivity analyses. The goal of `AutoEmulate` is to make it easy to replace simulations with fast, accurate emulators. To do this, `AutoEmulate` automatically fits and compares lots of models, like *Radial Basis Functions*, *Gaussian Processes* or *Neural Networks* to find the best emulator for a simulation.
+
+The project is in early development. 
+
+<img src="https://raw.githubusercontent.com/alan-turing-institute/autoemulate/main/misc/robot2.png" alt="" width="38.2%">
+
+## installation
+
+```bash
+pip install autoemulate
+```
+
+development version from GitHub:
+
+```bash
+pip install git+https://github.com/alan-turing-institute/autoemulate.git
+```
+
+or for contributors using [Poetry](https://python-poetry.org/):
+
+```bash
+git clone https://github.com/alan-turing-institute/autoemulate.git
+cd autoemulate
+poetry install
+```
+
+## quick start
+
+```python
+import numpy as np
+from autoemulate.compare import AutoEmulate
+from autoemulate.experimental_design import LatinHypercube
+from autoemulate.simulations.projectile import simulate_projectile
+
+# sample from a simulation
+lhd = LatinHypercube([(-5., 1.), (0., 1000.)])
+X = lhd.sample(100)
+y = np.array([simulate_projectile(x) for x in X])
+# compare emulator models
+ae = AutoEmulate()
+ae.setup(X, y)
+best_model = ae.compare() 
+# training set cross-validation results
+ae.print_results() 
+# test set results for the best model
+ae.evaluate_model(best_model) 
+# refit on full data
+best_emulator = ae.refit_model(best_model) 
+# emulate
+best_emulator.predict(X)
+```
+
+## documentation
+
+You can find tutorials, FAQs and the API reference [here](https://alan-turing-institute.github.io/autoemulate/). The documentation is still work in progress.
+
+## Contributors
+
+<!-- ALL-CONTRIBUTORS-LIST:START - Do not remove or modify this section -->
+<!-- prettier-ignore-start -->
+<!-- markdownlint-disable -->
+<table>
+  <tbody>
+    <tr>
+      <td align="center" valign="top" width="14.28%"><a href="http://www.westerling.nu"><img src="https://avatars.githubusercontent.com/u/7298727?v=4?s=100" width="100px;" alt="Kalle Westerling"/><br /><sub><b>Kalle Westerling</b></sub></a><br /><a href="#doc-kallewesterling" title="Documentation">📖</a> <a href="#code-kallewesterling" title="Code">💻</a> <a href="#content-kallewesterling" title="Content">🖋</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://bryanli.io"><img src="https://avatars.githubusercontent.com/u/9648242?v=4?s=100" width="100px;" alt="Bryan M. Li"/><br /><sub><b>Bryan M. Li</b></sub></a><br /><a href="#code-bryanlimy" title="Code">💻</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/mastoffel"><img src="https://avatars.githubusercontent.com/u/7348440?v=4?s=100" width="100px;" alt="martin"/><br /><sub><b>martin</b></sub></a><br /><a href="#code-mastoffel" title="Code">💻</a> <a href="#ideas-mastoffel" title="Ideas, Planning, & Feedback">🤔</a> <a href="#doc-mastoffel" title="Documentation">📖</a> <a href="#maintenance-mastoffel" title="Maintenance">🚧</a> <a href="#research-mastoffel" title="Research">🔬</a> <a href="#review-mastoffel" title="Reviewed Pull Requests">👀</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/edaub"><img src="https://avatars.githubusercontent.com/u/45598892?v=4?s=100" width="100px;" alt="Eric Daub"/><br /><sub><b>Eric Daub</b></sub></a><br /><a href="#ideas-edaub" title="Ideas, Planning, & Feedback">🤔</a> <a href="#projectManagement-edaub" title="Project Management">📆</a> <a href="#review-edaub" title="Reviewed Pull Requests">👀</a> <a href="#code-edaub" title="Code">💻</a></td>
+      <td align="center" valign="top" width="14.28%"><a href="https://github.com/snie007"><img src="https://avatars.githubusercontent.com/u/20723650?v=4?s=100" width="100px;" alt="steven niederer"/><br /><sub><b>steven niederer</b></sub></a><br /><a href="#ideas-snie007" title="Ideas, Planning, & Feedback">🤔</a> <a href="#content-snie007" title="Content">🖋</a> <a href="#projectManagement-snie007" title="Project Management">📆</a></td>
+    </tr>
+  </tbody>
+</table>
+
+<!-- markdownlint-restore -->
+<!-- prettier-ignore-end -->
+
+<!-- ALL-CONTRIBUTORS-LIST:END -->