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Dear, When running the code, I also encountered the "center_shift=nan" bug (which was also reported in issue [#3](https://github.com/subhadarship/kmeans_pytorch/issues/3)). I would like to thank [@GenjiB](https://github.com/GenjiB) for identifying the issue: "If a...
Hello, I add our paper *Learning Substructure Invariance for Out-of-Distribution Molecular Representations*, which is accepted by NeurIPS 2022 and chosen as one of the *Spotlight* presentations. Best wishes, Nianzu Yang