InfluenceFunctional MXtalTools issues

InfluenceFunctional / MXtalTools

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Several autoencoder analysis functions could be sped up by storing the input/decoding radial graph rather than recomputing it over and over again.

#133 InfluenceFunctional opened 1 month ago
0
Retrain benchmark models for standalone module

#132 InfluenceFunctional opened 1 month ago
0
Correlate RMSD to reconstruction loss in autoencoder evaluation

#131 InfluenceFunctional opened 1 month ago
1
Develop option for prebuilt edge indices

#130 InfluenceFunctional closed 5 months ago
0
Option for automated generation & loading of experiment-specific datasets, where memory permits.

#129 InfluenceFunctional opened 5 months ago
0
Consider conversion to all on-disk datasets w built in preprocessing & filtering

#128 InfluenceFunctional opened 6 months ago
1
Clean up logic around on disk datasets

#127 InfluenceFunctional closed 5 months ago
0
Investigate new oom kill issue

#126 InfluenceFunctional opened 6 months ago
1
Prebatched dataset saving for particular tests

#125 InfluenceFunctional opened 6 months ago
1
Add step indexing to wandb log calls

#124 InfluenceFunctional closed 5 months ago
0
Rethink Z'>1 apparatus

#123 InfluenceFunctional closed 5 months ago
1
Convert from pandas to polars everywhere, and fully deprecate pandas

#122 InfluenceFunctional closed 6 months ago
1
Add online profiling via timing functions and logging

#121 InfluenceFunctional closed 6 months ago
1
Flatten dataframe entries

#120 InfluenceFunctional closed 6 months ago
1
Put atom featurization in models

#119 InfluenceFunctional closed 6 months ago
1
Test user workflows

#118 InfluenceFunctional opened 7 months ago
1
Transfer readme to docs, & update

#117 InfluenceFunctional closed 6 months ago
1
Train, test evaluation, and upload benchmark models

#116 InfluenceFunctional opened 7 months ago
0
Write and test pip installation

#115 InfluenceFunctional closed 7 months ago
0
Write base class for epoch method on top of which each model can adjust

#114 InfluenceFunctional closed 5 months ago
0
Faster / batch RMSD calculations

#113 InfluenceFunctional opened 9 months ago
0
Detailed equivariance tests

#112 InfluenceFunctional closed 9 months ago
0
Un-deprecate GAN generator

#111 InfluenceFunctional closed 7 months ago
1
On-the-fly featurization for simple features based on 'skinny inputs'

#110 InfluenceFunctional closed 7 months ago
1
Rewrite and generalize post-run evaluation function for all models.

#109 InfluenceFunctional closed 5 months ago
1
Test new neighbors function

#108 InfluenceFunctional closed 1 month ago
2
Omit crystal feature loading in molecule-wise tasks.

#107 InfluenceFunctional closed 7 months ago
1
Plotly figure space savings

#106 InfluenceFunctional closed 5 months ago
1
Add uncertainty quantification via dropout to regressor.

#105 InfluenceFunctional opened 9 months ago
0
Move all .cpu().numpy() to after backward call.

#104 InfluenceFunctional closed 9 months ago
1
Cleanup and merge mol_classifier branch to main

#103 InfluenceFunctional closed 7 months ago
1
Simple standalone density estimator with pretrained estimator.

#102 InfluenceFunctional closed 9 months ago
0
Unify positional noises in config.

#101 InfluenceFunctional closed 9 months ago
0
Implement faster tSNE algo

#100 InfluenceFunctional closed 9 months ago
0
Add at-runtime dataset proton filter

#99 InfluenceFunctional closed 10 months ago
1
Init several molecule properties on crystaldata initialization

#98 InfluenceFunctional closed 7 months ago
1
Implement standalone conditioner model.

#97 InfluenceFunctional closed 9 months ago
0
Connect equivariant MLP to graph output within encoder model.

#96 InfluenceFunctional closed 9 months ago
0
Equivariant property prediction from embedding.

#95 InfluenceFunctional closed 10 months ago
0
Add vector properties to QM9

#94 InfluenceFunctional closed 7 months ago
1
Add more scalar properties to QM9

#93 InfluenceFunctional closed 9 months ago
0
Rewrite custom self attention convolution

#92 InfluenceFunctional closed 5 months ago
1
Ip calculation canonicalization

#91 InfluenceFunctional closed 7 months ago
3
Simplify and reharmonize crystal vs molecule data types

#90 InfluenceFunctional closed 6 months ago
2
Log nested configs as wandb params

#89 InfluenceFunctional closed 10 months ago
0
Autoencoder incorporation & new config utilities / streamlining.

#88 InfluenceFunctional closed 12 months ago
0
Update test configs

#87 InfluenceFunctional closed 9 months ago
0
Investigate why full pipeline tests are taking so long

#86 InfluenceFunctional closed 9 months ago
2
"hard" 1d bound enforcement does not always land on the right 'side' of the bound

#85 InfluenceFunctional closed 1 month ago
1
CSP Module tests

#84 InfluenceFunctional opened 1 year ago
2