Zeren Shui

The default PretrainAtomFeaturizer does not work for the ClinTox dataset.

1

Hi, I was trying the script in dgl-lifesci/examples/property_prediction/moleculenet for molecular property prediction. I got the following error when running command `python classification.py -d ClinTox -mo gin_supervised_masking ` > Using backend:...

Pip installation for the package.

1

We need to add the pip installation of the package.

The current stdout information is redundant and unorganized. We need to organize the stdout information.

[Need discussion] What should be the format for the I/O of the predict() function in the Python interface? It seems that the current I/O format is not easy enough to...

Add documentations for 1 vs k evaluation in both C code and Python interface. Add documentation for to_csr() function in Python interface.

The current mselect function only prints out the best performing hyper-parameter. It is better to output the best performing (or all?) model as well (or give this as an option...

Question about fetching Materials Project Data

2

Hi, Thank you for your great work! I am trying to fetch the data from the Materials Project database based on the mp-ids that you provided. I am wondering if...