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muhrin
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Mar 18, 2026
src/tensorial/datasets/qm9.py
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| if limit is not None: | ||
| indices = list(range(len(all_members))) | ||
| if shuffle: | ||
| random.seed(42) |
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Numpy generator:
https://numpy.org/doc/stable/reference/random/generator.html
src/tensorial/datasets/qm9.py
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| download: bool = True, | ||
| limit: int | None = None, | ||
| as_graphs: dict | None = None, | ||
| shuffle: bool = True, |
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default shuffle = False
plus add rng_seed parameter for the shuffle
src/tensorial/datasets/qm9.py
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| indices = list(range(len(all_members))) | ||
| if shuffle: | ||
| random.seed(42) | ||
| random.shuffle(indices) |
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You might prefer to use:
random.sample(population, k, *, counts=None)
as this allows you to sample from the indices without incurring the memory cost of shuffling the indices in place.
giotre
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muhrin
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Mar 18, 2026
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src/tensorial/datasets/qm9.pytest/test_qm9.pytest/assetswith a small subset (i.e., 20 structures) from QM9 to run thetest/test_qm9.py