[QUESTION]: Small dataset for training about molpal HOT 2 OPEN

In some small experiments that were never published, we found that GP regressor with a matern-5/2 kernel on morgan/pair fingerprints works pretty well in very low-sample regimes. It's not in the repo, but if you're willing to implement it yourself, we also found that a Tanimoto kernel worked even better. One of the limitations with the GP (and why we never included its results in the original paper) is that it doesn't scale to very large pools without significant engineering and some approximations, but 1500 structures is more than small enough to quickly generate predictions even. At that scale, I'd also recommend going with batch_size=1.

from molpal.

Thanks! Would I need to modify the args.py file to allow for different kernels?

from molpal.