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update tools descrtipt

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2024-10-10 17:04:15 +08:00
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@@ -80,4 +80,12 @@ Model saved to 3d_qsar_multi-layer_perceptron_model.pkl
--- ---
unimol qsar unimol qsar
{'mse': 59.72037918598548, 'mae': 5.179289798987539, 'pearsonr': 0.638764928149331, 'spearmanr': 0.6006870492749102, 'r2': 0.35928715315601223} {'mse': 59.72037918598548, 'mae': 5.179289798987539, 'pearsonr': 0.638764928149331, 'spearmanr': 0.6006870492749102, 'r2': 0.35928715315601223}
``` ```
## [deepMD-kit](https://docs.deepmodeling.com/projects/deepmd/en/master/index.html)
## [notebookLM](https://notebooklm.google.com/)
## [pytorch code](https://nn.labml.ai/zh/diffusion/ddpm/index.html)
## [3D-QSAR tutorial](https://bohrium.dp.tech/notebooks/1032)