Rachel Kurchin
Rachel Kurchin
They also probably need to be reorganized a bit in light of the addition of the `FeaturizedAtoms` type...
I'd like to play with this. My suspicion is that if it works, it will take a lot more epochs to train to the same accuracy, but it would also...
- [ ] pull all possible values (categorical) or range (continuous) of encodable values - [ ] dispatch encoding to elemental symbols (could be nice for demos)
Came up in a group meeting discussion. Could be a neat idea to try to differentiate with respect to graph weights and see if you can get something like a...
This should be really easy, I'm just busy with other stuff this second and don't want to forget. Reason being, currently if we want to build and serialize a large...
ideally we could do `featurize.([atoms1, atoms2, atoms3], fzn)` without needing to put the `fzn` in brackets, and there's definitely a way to do this...
Copying over from #85 ... > I had to comment out some checks in the main AtomGraph constructor that were validating that the encoded features actually matched the featurization (because...
**must-haves** - [ ] get to the point of being able to build/featurize the molecule and convert it to the right format to be fed into WeaveModel.jl - [ ]...
Currently we have the cgcnn.py option plus the Voronoi option. It would make sense to add an option to cut off by distance (e.g. nearest, second-nearest, etc. neighbors). Things to...
More a slick thing than a critical functionality, but dropping this here anyway: https://invenia.github.io/Intervals.jl/latest/