braceal molecules issues

braceal / molecules

Machine learning for molecular dynamics.

MIT License

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issues

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sklearn is deprecated and to be replace with scikit-learn

#95 hjjvandam opened 6 months ago
0
Fix/conv1d

#94 hjjvandam opened 6 months ago
0
Sort indeces in increasing order for HDF5

#93 hjjvandam opened 1 year ago
0
Add AAE inference function

#92 braceal opened 3 years ago
0
Feature/multi task

#91 braceal closed 3 years ago
1
Feature/multi task

#90 braceal closed 3 years ago
1
Feature/training scripts

#89 braceal closed 3 years ago
1
Feature/multi task

#88 braceal closed 3 years ago
1
Develop

#87 braceal opened 3 years ago
1
Feature/basic vae

#86 braceal closed 3 years ago
1
Ddp model overhaul

#85 braceal closed 3 years ago
0
Refactor/sim

#84 braceal closed 3 years ago
0
Feature/plotly tsne

#83 braceal closed 3 years ago
1
HDF5 intermittent failure 2

#82 braceal closed 3 years ago
3
HDF5 intermittent failure

#81 braceal opened 3 years ago
0
clean setup.py and setup.cfg

#80 braceal closed 3 years ago
0
clean up NLP model class

#79 braceal closed 3 years ago
0
Feature/lstm order param

#78 braceal closed 3 years ago
0
SystemError: Negative size passed to PyBytes_FromStringAndSize

#77 lee212 opened 3 years ago
0
Add TSNE rapids support

#76 braceal opened 3 years ago
0
Add mpi4py to setup

#75 braceal closed 3 years ago
0
Add sklearn to setup

#74 braceal closed 3 years ago
1
Add wandb to setup

#73 braceal closed 3 years ago
1
Make a unique function to write each h5 data field that can be imported

#72 braceal opened 4 years ago
0
Add plotly plot to wandb log

#71 braceal closed 3 years ago
1
Ddp model overhaul

#70 braceal closed 4 years ago
0
Save shuffled data index to h5 in save_embeddings callback

#69 braceal opened 4 years ago
0
fixed init weights in outlier detection. added nan filter for model s…

#68 braceal closed 4 years ago
0
Bug: Data preprocessing does not include traj file metadata for single file inputs

#67 braceal opened 4 years ago
0
3clpro dbg

#66 braceal closed 4 years ago
0
Feature/outlier plots

#65 braceal closed 4 years ago
0
distributed od

#64 braceal closed 4 years ago
0
Fix/pretrain

#63 braceal closed 4 years ago
0
Refactor: add flag for tsne cuML and do optional import on the fly

#62 braceal opened 4 years ago
0
Add values bool (or dset name) to ContactMap dataset class

#61 braceal opened 4 years ago
0
Density matrix

#60 braceal closed 4 years ago
0
added abspath

#59 braceal closed 4 years ago
0
added dbg prints

#58 braceal closed 4 years ago
0
Fix/imports

#57 braceal closed 4 years ago
0
Feature/outlier detection

#56 braceal closed 4 years ago
0
raytune running

#55 braceal closed 4 years ago
0
added full congif to wandb. added separate intervals for tsne and sav…

#54 braceal closed 4 years ago
0
syntax dbg

#53 braceal closed 4 years ago
0
Feature/vae raytune

#52 braceal closed 4 years ago
0
Tsne refactor

#51 braceal closed 4 years ago
0
update LatspaceStatisticsCallback and PointCloud3dCallback

#50 braceal opened 4 years ago
0
Run tsne callbacks in a subprocess

#49 braceal closed 4 years ago
1
Ddp dev

#48 braceal closed 4 years ago
1
change atom selection for alignment

#47 braceal opened 4 years ago
0
Dev

#46 braceal closed 4 years ago
0