| Name | graph2mat JSON |
| Version |
0.0.6
JSON |
| download |
| home_page | None |
| Summary | Utility package to work with equivariant matrices and graphs. |
| upload_time | 2024-08-18 17:47:49 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | MIT |
| keywords |
machine learning
equivariance
e3nn
matrix
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
graph2mat: Equivariant matrices meet machine learning
----------------------
The aim of `graph2mat` is to pave your way into meaningful science by providing the **tools to interface to common machine learning frameworks** (e3nn, pytorch) **to learn equivariant matrices.**
**[Documentation](https://big-map.github.io/graph2mat/)**
It also provides a **set of tools** to facilitate the training and usage of the models created using the package:
- **Training tools**: It contains custom `pytorch_lightning` modules to train, validate and test the orbital matrix models.
- **Server**: A production ready server (and client) to serve predictions of the trained
models. Implemented using `fastapi`.
- **Siesta**: A set of tools to interface the machine learning models with SIESTA. These include tools for input preparation, analysis of performance...
The package also implements a **command line interface** (CLI): `graph2mat`. The aim of this CLI is
to make the usage of `graph2mat`'s tools as simple as possible. It has two objectives:
- Make life easy for the model developers.
- Facilitate the usage of the models by non machine learning scientists, who just want
good predictions for their systems.
Installation
------------
It can be installed with pip. Adding the tools extra will also install all the dependencies
needed to use the tools provided.
```
pip install graph2mat[tools]
```
If you want to use `graph2mat` with e3nn you can also ask for the `e3nn` extra dependencies:
```
pip install graph2mat[tools,e3nn]
```
You can also ask for
What is an equivariant matrix?
------------------------------
Contributions
--------------
We are very open to suggestions, contributions, discussions...
- If you have questions or want do discuss an idea, please [start a discussion](https://github.com/BIG-MAP/graph2mat/discussions)
- If you have a feature suggestion or bug report, please [open an issue](https://github.com/BIG-MAP/graph2mat/issues)
We look forward to your contributions!
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"description": "graph2mat: Equivariant matrices meet machine learning\n----------------------\n\n\n\nThe aim of `graph2mat` is to pave your way into meaningful science by providing the **tools to interface to common machine learning frameworks** (e3nn, pytorch) **to learn equivariant matrices.**\n\n**[Documentation](https://big-map.github.io/graph2mat/)**\n\nIt also provides a **set of tools** to facilitate the training and usage of the models created using the package:\n\n- **Training tools**: It contains custom `pytorch_lightning` modules to train, validate and test the orbital matrix models.\n- **Server**: A production ready server (and client) to serve predictions of the trained\n models. Implemented using `fastapi`.\n- **Siesta**: A set of tools to interface the machine learning models with SIESTA. These include tools for input preparation, analysis of performance...\n\nThe package also implements a **command line interface** (CLI): `graph2mat`. The aim of this CLI is\nto make the usage of `graph2mat`'s tools as simple as possible. It has two objectives:\n\n- Make life easy for the model developers.\n- Facilitate the usage of the models by non machine learning scientists, who just want\n good predictions for their systems.\n\nInstallation\n------------\n\nIt can be installed with pip. Adding the tools extra will also install all the dependencies\nneeded to use the tools provided.\n\n```\npip install graph2mat[tools]\n```\n\nIf you want to use `graph2mat` with e3nn you can also ask for the `e3nn` extra dependencies:\n\n```\npip install graph2mat[tools,e3nn]\n```\n\nYou can also ask for\n\nWhat is an equivariant matrix?\n------------------------------\n\n\n\n\nContributions\n--------------\n\nWe are very open to suggestions, contributions, discussions...\n\n- If you have questions or want do discuss an idea, please [start a discussion](https://github.com/BIG-MAP/graph2mat/discussions)\n- If you have a feature suggestion or bug report, please [open an issue](https://github.com/BIG-MAP/graph2mat/issues)\n\nWe look forward to your contributions!\n",
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