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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Different datasets return tensors with different dimensions for the `atomic_numbers` property #125

Closed wiederm closed 1 month ago

wiederm commented 1 month ago

While QM9, AN2x and SPICE114_OPENFF all return tensor with shape (N), the other implemented datasets return a tensor with shape (N,1), which results in test failures when used for indexing.