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Clean up docstring
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FanwangM committed Sep 8, 2024
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12 changes: 7 additions & 5 deletions selector/measures/diversity.py
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Expand Up @@ -137,14 +137,16 @@ def logdet(x: np.ndarray) -> float:
Notes
-----
The log-determinant function is based on the formula in [1]_. Please note that we used the
The log-determinant function is based on the formula in Nakamura, T., Sci Rep 2022.
Please note that we used the
natural logrithim to avoid the numerical stability issues,
https://github.com/theochem/Selector/issues/229.
.. [1] Nakamura, T., Sakaue, S., Fujii, K., Harabuchi, Y., Maeda, S., and Iwata, S..,
Selecting molecules with diverse structures and properties by maximizing
submodular functions of descriptors learned with graph neural networks.
Scientific Reports 12, 2022.
References
----------
Nakamura, T., Sakaue, S., Fujii, K., Harabuchi, Y., Maeda, S., and Iwata, S.., Selecting
molecules with diverse structures and properties by maximizing submodular functions of
descriptors learned with graph neural networks. Scientific Reports 12, 2022.
"""
mid = np.dot(x, np.transpose(x)) + np.identity(x.shape[0])
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