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braceal
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molecules
Machine learning for molecular dynamics.
MIT License
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sklearn is deprecated and to be replace with scikit-learn
#95
hjjvandam
opened
1 month ago
0
Fix/conv1d
#94
hjjvandam
opened
2 months ago
0
Sort indeces in increasing order for HDF5
#93
hjjvandam
opened
11 months 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
3 years ago
0
Add plotly plot to wandb log
#71
braceal
closed
3 years ago
1
Ddp model overhaul
#70
braceal
closed
3 years ago
0
Save shuffled data index to h5 in save_embeddings callback
#69
braceal
opened
3 years ago
0
fixed init weights in outlier detection. added nan filter for model s…
#68
braceal
closed
3 years ago
0
Bug: Data preprocessing does not include traj file metadata for single file inputs
#67
braceal
opened
3 years ago
0
3clpro dbg
#66
braceal
closed
3 years ago
0
Feature/outlier plots
#65
braceal
closed
3 years ago
0
distributed od
#64
braceal
closed
3 years ago
0
Fix/pretrain
#63
braceal
closed
3 years ago
0
Refactor: add flag for tsne cuML and do optional import on the fly
#62
braceal
opened
3 years ago
0
Add values bool (or dset name) to ContactMap dataset class
#61
braceal
opened
3 years ago
0
Density matrix
#60
braceal
closed
3 years ago
0
added abspath
#59
braceal
closed
3 years ago
0
added dbg prints
#58
braceal
closed
3 years ago
0
Fix/imports
#57
braceal
closed
3 years ago
0
Feature/outlier detection
#56
braceal
closed
3 years ago
0
raytune running
#55
braceal
closed
3 years ago
0
added full congif to wandb. added separate intervals for tsne and sav…
#54
braceal
closed
3 years ago
0
syntax dbg
#53
braceal
closed
3 years ago
0
Feature/vae raytune
#52
braceal
closed
3 years ago
0
Tsne refactor
#51
braceal
closed
3 years ago
0
update LatspaceStatisticsCallback and PointCloud3dCallback
#50
braceal
opened
3 years ago
0
Run tsne callbacks in a subprocess
#49
braceal
closed
3 years ago
1
Ddp dev
#48
braceal
closed
3 years ago
1
change atom selection for alignment
#47
braceal
opened
3 years ago
0
Dev
#46
braceal
closed
3 years ago
0
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