Comments (2)
I am also running into this issue.
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You can see if you default mode is "pair" when you run process.py. The correct single input format is that each molecule has three pieces of information, and the pairs input has five pieces of information, because 'x_orders' is not required, as shown in the figure below. https://tudingtu.cn/i/2023/02/20/in38hi.png
“beta” is the hyperparameter VAE loss, which is used to control the ratio of reconstruction error to KL divergence loss.
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