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README.MD update.
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Xiangyan93 committed Jan 4, 2025
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7 changes: 2 additions & 5 deletions README.md
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Expand Up @@ -3,15 +3,12 @@ Python Package using marginalized graph kernel (MGK) to predict molecular proper

## Installation
Suggested Package Versions:
Python==3.10, GCC==11.2, CUDA==11.7.
Python>=3.9, GCC==11.2, CUDA==11.7.
```
pip install numpy==1.22.3 git+https://gitlab.com/Xiangyan93/graphdot.git@feature/xy git+https://github.com/bp-kelley/descriptastorus
pip install git+https://gitlab.com/Xiangyan93/graphdot.git@feature/xy
pip install mgktools
```

## Usage
See [notebooks](https://github.com/Xiangyan93/mgktools/tree/main/notebooks)

## Hyperparameters
[hyperparameters](https://github.com/Xiangyan93/mgktools/tree/main/mgktools/hyperparameters) contains the JSON files that
define the hyperparameters for MGK.
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330 changes: 0 additions & 330 deletions notebooks/1.tutorials/1.first_introduction.ipynb

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