Scaling GPU performance

[RobinPoelmans]

Hi,

Thank you very much for this code! I'm running the MolGpKa model locally to predict pKa's and correct protonation states. I like the predictive performance of this tool really well, but I see that it is not making optimal use of my GPU resources (see image attached), and also uses only one CPU. Is there any efficient way of scaling this performance for larger sets of compounds?

Thanks in advance!
Robin