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first draft of MultipleTrainEpochsSampler #650

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first draft of MultipleTrainEpochsSampler #650

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19 changes: 18 additions & 1 deletion src/schnetpack/data/sampler.py
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
from typing import Iterator, List, Callable

import numpy as np
from torch.utils.data import Sampler, WeightedRandomSampler
from torch.utils.data import Sampler, WeightedRandomSampler, RandomSampler

from schnetpack import properties
from schnetpack.data import BaseAtomsData
Expand All @@ -11,6 +11,7 @@
"StratifiedSampler",
"NumberOfAtomsCriterion",
"PropertyCriterion",
"MultipleTrainEpochsSampler",
]


Expand Down Expand Up @@ -95,3 +96,19 @@ def calculate_weights(self, partition_criterion):
weights = bin_weights[bin_indices]

return weights


class MultipleTrainEpochsSampler(RandomSampler):
def __init__(
self,
data_source,
num_samples=None,
n_train_epochs=1,
generator=None,
):
super().__init__(
data_source=data_source,
replacement=True,
num_samples=len(data_source) * n_train_epochs,
generator=generator,
)
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