Question about CPU usage

[SejeongPark8354]

First of all, thank you for sharing your wonderful research.
After I run the Pocket2Mol, I have a question about CPU usage.
I think that Pocket2Mol doesn't require large memory in GPU but uses CPU a lot.
Is there any reason for specifying Pocket2Mol use CPU a lot rather than GPU?
Wouldn't it cause a problem if I change the code to run process mainly using GPU?

[pengxingang]

Thanks for your interest in the work. Some parts of the algorithm use multiple CPUs , e.g. calculation of the KNN graph edges. However, actually we found that the sampling also worked well if we restricted it only on one CPU using the command taskset -c 0 python samplexxx.py. It seemed that the number of CPUs did not influence sampling too much. So we actually recommend using one CPU for sampling.