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InfluenceFunctional
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MXtalTools
BSD 3-Clause "New" or "Revised" License
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add new function for asym unit cleaning within purely fractional coords rather than asym unit coords
#83
InfluenceFunctional
closed
11 months ago
0
Integrate autoencoder with regular crystal_modeller
#82
InfluenceFunctional
closed
11 months ago
1
Save datasets in a better format
#81
InfluenceFunctional
closed
5 months ago
1
Adjust discriminator training to punish diffuse samples.
#80
InfluenceFunctional
closed
9 months ago
1
add density controls to random & distorted generators
#79
InfluenceFunctional
closed
1 month ago
0
Rebenchmark models with explicit residual added back inside graph convolution.
#78
InfluenceFunctional
closed
7 months ago
0
Update global aggregators
#77
InfluenceFunctional
closed
5 months ago
1
Equivariant hierarchical graph-of-graphs replacement for current crystal graph model.
#76
InfluenceFunctional
opened
1 year ago
0
Implement and train a point cloud autoencoder.
#75
InfluenceFunctional
closed
10 months ago
1
Implement and test multi-GPU training
#74
InfluenceFunctional
opened
1 year ago
1
crash error in discriminator training
#73
InfluenceFunctional
closed
1 year ago
3
crash error in new RDF calculation
#72
InfluenceFunctional
closed
1 year ago
6
Discriminator classification loss flat even when it is training
#71
InfluenceFunctional
closed
1 year ago
1
Symmetry ops for trigonal & hexagonal space groups are broken
#70
InfluenceFunctional
closed
1 year ago
2
Implement a method to save properly formatted .cifs
#69
InfluenceFunctional
opened
1 year ago
2
Switch reporting and batch sizing to increment after a certain number of steps rather than epochs
#68
InfluenceFunctional
closed
1 year ago
1
Investigate OOM Kill in distance-based training
#67
InfluenceFunctional
closed
1 year ago
1
Write distance analysis for BT
#66
InfluenceFunctional
closed
1 year ago
1
Confirm size extensivity of rdf distance & appropriately normalize
#65
InfluenceFunctional
closed
1 year ago
1
Fix new point density color scaling
#64
InfluenceFunctional
closed
1 year ago
2
Speed up dataset loading.
#63
InfluenceFunctional
closed
7 months ago
3
Speed up or remove gaussian kde in regression reportings.
#62
InfluenceFunctional
closed
1 year ago
1
Implement an equivariant molecule graph model
#61
InfluenceFunctional
closed
10 months ago
1
Speed up crystal RDF analysis
#60
InfluenceFunctional
opened
1 year ago
6
Add compatibility to feed prebuilt edge indices to crystal_rdf
#59
InfluenceFunctional
closed
1 year ago
0
Add option for different SG generation in Gaussian generator for discriminator training.
#58
InfluenceFunctional
closed
1 month ago
1
Re-add normed cell lengths for gaussian generator
#57
InfluenceFunctional
closed
1 month ago
0
Standalone molecule featurizer.
#56
InfluenceFunctional
closed
7 months ago
2
Make batch size ramping more aggressive
#55
InfluenceFunctional
closed
1 year ago
1
Add max overlap to vdw overlap
#54
InfluenceFunctional
closed
1 year ago
1
Add distance based cutoff for molecular duplicate screening
#53
InfluenceFunctional
opened
1 year ago
1
Script to generate a test BT dataset with samples from all relevant experiments and targets
#52
InfluenceFunctional
closed
1 year ago
0
Fix behavior when reloading a model and config comes with it
#51
InfluenceFunctional
closed
1 year ago
0
Finish asymmetric unit featurization
#50
InfluenceFunctional
opened
1 year ago
2
Odd memory behavior
#49
InfluenceFunctional
closed
1 year ago
3
Reconfirm behaviour of convergence tester.
#48
InfluenceFunctional
closed
1 year ago
1
Write data pipeline for LAMMPs outputs to crystaldata compatible entries
#47
InfluenceFunctional
closed
1 year ago
0
Finite cluster convolution mode
#46
InfluenceFunctional
closed
1 year ago
1
Clean up paths management
#45
InfluenceFunctional
opened
1 year ago
0
Move dataset construction into manager
#44
InfluenceFunctional
closed
1 year ago
0
Rebuild cell builder as standalone class.
#43
InfluenceFunctional
closed
1 year ago
0
Alternative interface for CSD Python API data entry
#42
InfluenceFunctional
closed
1 year ago
1
Make a logo
#41
InfluenceFunctional
closed
11 months ago
0
Geometric filter in cif processing.
#40
InfluenceFunctional
closed
1 year ago
0
Replace tracking feature.index calls with calls to prebuilt indexing dict.
#39
InfluenceFunctional
closed
1 year ago
0
Write tests for dataset filtering.
#38
InfluenceFunctional
opened
1 year ago
0
Investigate NaN in discriminator/generator scores output.
#37
InfluenceFunctional
closed
1 year ago
1
Add config documentation
#36
InfluenceFunctional
closed
11 months ago
1
Move data manager, loader, and batching to a single function in train
#35
InfluenceFunctional
closed
1 year ago
0
Write detailed documentation for dataset construction
#34
InfluenceFunctional
opened
1 year ago
0
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