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This is to be expected since num_node_features will return the node feature size of data.x. In general, we expect that node features are grouped inside data.x - in your case, that would mean grouping species, x, y and z into a feature matrix of shape [num_nodes, 4]:

data.x = torch.stack([data.species, data.x, data.y, data.z], dim=-1)

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@errhernandez
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