Missing 'bond type' attribute #209
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ChenglongWang
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Dear matgl team. Thanks for your hard working on this tool.
We are currently in the process of utilizing matgl with our in-house data, aligning our efforts with the remarkable insights detailed in the MEGNet paper (DOI: 10.1021/acs.chemmater.9b01294). However, during our experiment, we encountered a discrepancy concerning the presence of the 'bond type' attribute within the edge attributes of the molecular graph.
Considering that the MEGNet model was initially implemented in TensorFlow, we kindly request your assistance in clarifying whether the Pytorch implementation considered the "bond type" attribute in case we missed it. If it is not included, we would greatly appreciate guidance on any available method to retrieve the bond type attributes within the current PyTorch implementation.
Any guidance or support you can provide regarding this matter would be immensely appreciated.
Thanks.
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