David L. Dotson
David L. Dotson
Reopening, as we want to add details for e.g. torsion connectivity.
Thank you for putting this proposal together @jthorton! This would be a huge advancement in our dataset submission process!
Awesome work @jthorton! I'll solicit for comments in Slack. You've built a powerful framework for this here!
I think this one is satisfied by the merge of #106. @jthorton did we want to keep this open or close it?
One thing I'm not sure I like about this is that handling compute in this way introduces an orthogonal axis on which our sense of dataset state can be impacted,...
Excellent, thank you both for laying this out. @trevorgokey, your approach is clear to me. We should take advantage of our [STANDARDS](https://github.com/openforcefield/qca-dataset-submission/blob/master/STANDARDS.md) as the minimum foundation for what constitutes a...
We are working to gather historical benchmark runs performed by @dfhahn at Janssen, in particular: - predicted deltaG - uncertainty in deltaG - software environment info - forcefield - version...
@dfhahn has shared with us historical data. The data can be found here: https://github.com/dfhahn/protein-ligand-benchmark-analysis The zenodo corresponding Zenodo record: https://zenodo.org/record/6538976#.YocTYB7MJA4 The data can be found in `00_data` (raw) or in...
I will perform a research cycle in the existing data and report back here on how it is structured, what is present, possible issues or omissions, etc.
@ijpulidos : can probably finish out this PR next week after review of currently-running benchmarks.