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Unverified Commit 6ee36733 authored by Farhad Ramezanghorbani's avatar Farhad Ramezanghorbani Committed by GitHub
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Update __init__.py (#340)

parent b8c2aa92
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torchani/data/__init__.py
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......@@ -317,9 +317,9 @@ def load_ani_dataset(path, species_tensor_converter, batch_size, shuffle=True,
mean = scaled_diff[torch.abs(scaled_diff) < 15.0].mean()
std = scaled_diff[torch.abs(scaled_diff) < 15.0].std()
# -15 * std + mean < scaled_diff < +11 * std + mean
tol = 13.0 * std + mean
low_idx = (torch.abs(scaled_diff + 2.0 * std) < tol).nonzero().squeeze()
# -8 * std + mean < scaled_diff < +8 * std + mean
tol = 8.0 * std + mean
low_idx = (torch.abs(scaled_diff) < tol).nonzero().squeeze()
outlier_count = molecules - low_idx.numel()
# discard outlier energy conformers if exist
......
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