DeepChem Minutes 5/13/2021

DeepChem Minutes

India/Asia/Pacific Call

Date: May 13th, 2021
Attendees: Bharath, Peter, Ashwin, Trang, Vignesh, Mufei
Summary: Trang is an engineer at Bosch who’s interested to learn more about DeepChem.

Peter took another attempt at figuring out the (issues)( with the book notebook errors. It appears to be an installation error. Now there’s an issue with metrics.

Ashwin has been working on the retrosynthesis models plan. He’s also been looking into the uspto dataset and it looks like there are cleaned versions other researchers have uploaded so it may be useful to just use those. Ashwin also came across the issue that flake8 doesn’t check the models directory and is looking to fix the issue.

Vignesh has been looking into adding joblib support for DeepChem and is running into issues because of the MoleculeNet loader. Vignesh is looking to figure out how to add joblib support for DiskDataset.

Mufei has fixed the issues that had to do with dgllife science installation issues.

Bharath mentioned tomorrow is the code freeze for deepchem 2.6.0.

Ashwin asked what it would take to address ab initio models in chemistry. Peter mentioned he’d been working on some similar methods for openmm.

Bharath asked if anyone had experience with ONNX and PMML. Peter mentioned that it’s possible to take an arbitrary TensorFlow graph and export to ONNX.

Vignesh asked if anyone has experience with spectroscopy data. Trang mentioned he’d done some work with a dataset.

Americas/Europe/Africa/Middle East

India/Asia/Pacific Call

Date: May 14th, 2021
Attendees: Bharath, David, Seyone, Ajay, Stanley, Omer
Summary: Ajay is a backend engineer and is interested in learning more about how to contribute to DeepChem.

Bharath gave the same update as the previous dataset.

David is looking to find new data for his tutorial to see if he can create simple models using sequences.

Seyone was a little busy this week but is back to working on the RobertaLM model.

Stanley has been busy this week but not as much on the DeepChem end.

Omer has been looking into the DeepChem 2.6.0 test suite to run the full set of tests before the release.

Joining the DeepChem Developer Calls

As a quick reminder to anyone reading along, the DeepChem developer calls are open to the public! If you’re interested in attending either or both of the calls, please send an email to, where X=bharath, Y=ramsundar.

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