Sample.yml

[githubXin123]

Hi,

This is an excellent job. I would like to apply it to my research. Could you please provide a detailed explanation of the purpose of each parameter in the config file used for sampling, sample.yml?
@HaotianZhangAI4Science

[OdinZhang]

Hello! Thanks for your interest in SurfGen! Basically, the sample is based on the beam search, which means that you can change the thresholds to balance the diversity and focused scale of the samples. For example, if I sample the next states based on the current state, they will be filtered according to a set of thresholds, like focal_threshold, pos_threshold, element_threshold, hasatom_threshold, and bond_threshold. Higher thresholds lead to more focused samples while lower means better exploration of the chemical space!

[githubXin123]

Hello! Thanks for your interest in SurfGen! Basically, the sample is based on the beam search, which means that you can change the thresholds to balance the diversity and focused scale of the samples. For example, if I sample the next states based on the current state, they will be filtered according to a set of thresholds, like focal_threshold, pos_threshold, element_threshold, hasatom_threshold, and bond_threshold. Higher thresholds lead to more focused samples while lower means better exploration of the chemical space!

Thank you for your response. I will try different parameters.