Issues
- 1
CSP Module tests
#84 opened by InfluenceFunctional - 1
Test new neighbors function
#108 opened by InfluenceFunctional - 1
Rewrite and generalize post-run evaluation function for all models.
#109 opened by InfluenceFunctional - 1
Update global aggregators
#77 opened by InfluenceFunctional - 0
Add step indexing to wandb log calls
#124 opened by InfluenceFunctional - 1
Save datasets in a better format
#81 opened by InfluenceFunctional - 1
Flatten dataframe entries
#120 opened by InfluenceFunctional - 1
- 1
Convert from pandas to polars everywhere, and fully deprecate pandas
#122 opened by InfluenceFunctional - 0
- 0
Rethink Z'>1 apparatus
#123 opened by InfluenceFunctional - 0
Put atom featurization in models
#119 opened by InfluenceFunctional - 0
Test user workflows
#118 opened by InfluenceFunctional - 0
Write and test pip installation
#115 opened by InfluenceFunctional - 0
Transfer readme to docs, & update
#117 opened by InfluenceFunctional - 0
- 0
Rebenchmark models with explicit residual added back inside graph convolution.
#78 opened by InfluenceFunctional - 3
Ip calculation canonicalization
#91 opened by InfluenceFunctional - 1
- 1
Add vector properties to QM9
#94 opened by InfluenceFunctional - 1
- 1
- 0
Write base class for epoch method on top of which each model can adjust
#114 opened by InfluenceFunctional - 1
- 1
On-the-fly featurization for simple features based on 'skinny inputs'
#110 opened by InfluenceFunctional - 1
Un-deprecate GAN generator
#111 opened by InfluenceFunctional - 0
Faster / batch RMSD calculations
#113 opened by InfluenceFunctional - 0
Detailed equivariance tests
#112 opened by InfluenceFunctional - 1
- 2
- 0
Update test configs
#87 opened by InfluenceFunctional - 0
Unify positional noises in config.
#101 opened by InfluenceFunctional - 0
Equivariant hierarchical graph-of-graphs replacement for current crystal graph model.
#76 opened by InfluenceFunctional - 1
"hard" 1d bound enforcement does not always land on the right 'side' of the bound
#85 opened by InfluenceFunctional - 0
Add more scalar properties to QM9
#93 opened by InfluenceFunctional - 0
- 0
Implement standalone conditioner model.
#97 opened by InfluenceFunctional - 0
Implement faster tSNE algo
#100 opened by InfluenceFunctional - 0
- 1
- 0
Plotly figure space savings
#106 opened by InfluenceFunctional - 0
- 1
Add at-runtime dataset proton filter
#99 opened by InfluenceFunctional - 1
- 0
Log nested configs as wandb params
#89 opened by InfluenceFunctional - 0
- 0
- 1
- 0
add new function for asym unit cleaning within purely fractional coords rather than asym unit coords
#83 opened by InfluenceFunctional - 0