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luigibonati
/
mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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general split_dataset functions
#100
EnricoTrizio
closed
9 months ago
2
Fix bug in CI badge
#99
EnricoTrizio
closed
9 months ago
0
Fix mamba commands migration issue
#98
EnricoTrizio
closed
9 months ago
2
Fix mamba migration from provision to setup
#97
EnricoTrizio
closed
9 months ago
0
Add lr_scheduler options in BaseCV.configure_optimizers
#96
EnricoTrizio
closed
8 months ago
1
When validation set is disabled metrics callbacks are not returned
#95
EnricoTrizio
closed
9 months ago
2
CI failing for mamba setup
#94
EnricoTrizio
closed
9 months ago
1
Fix doc
#93
luigibonati
closed
10 months ago
1
Minor fixes
#92
EnricoTrizio
closed
10 months ago
2
Bug in building DictModule with old version of PyTorch.
#91
jintuzhang
closed
9 months ago
0
Problems in compiling torch module in plumed
#90
JinyinZha
closed
2 months ago
5
specify dependency version requirement
#89
luigibonati
closed
1 year ago
0
Fix disable validation
#88
luigibonati
closed
10 months ago
3
fix citation
#87
luigibonati
closed
1 year ago
0
Update doc and readme
#86
luigibonati
closed
1 year ago
1
added scipy version requirement
#85
luigibonati
closed
1 year ago
1
incompatibility between kdepy and latest scipy
#84
luigibonati
closed
8 months ago
0
Training without validation set crashes
#83
andrrizzi
closed
10 months ago
0
Fixed path to state file timelagged experiment
#82
EnricoTrizio
closed
1 year ago
1
fix dependencies in pyproject
#81
luigibonati
closed
1 year ago
0
Prepare for pypi release
#80
luigibonati
closed
1 year ago
1
Add section for examples notebooks
#79
luigibonati
closed
1 year ago
1
Update documentation with contributions and references
#78
luigibonati
closed
1 year ago
1
Chingolin example with TPI-Deep-TDA + minor fix in create_dataset_from_file
#77
EnricoTrizio
closed
1 year ago
1
Moved notebook tests only to Ubuntu
#76
EnricoTrizio
closed
1 year ago
1
new release on pypi
#75
luigibonati
closed
1 year ago
1
update doc
#74
luigibonati
closed
1 year ago
0
Distinguish training_step from evaluate_loss for better inheritance?
#73
luigibonati
opened
1 year ago
0
Notebooks tests failing on MacOs due to exceeded time limit
#72
EnricoTrizio
closed
1 year ago
1
Colab interface for notebooks
#71
EnricoTrizio
closed
1 year ago
3
Include notebook testing to codecov
#70
EnricoTrizio
closed
1 year ago
1
Fix AutoEncoder calling pre/postprocessing during training
#69
andrrizzi
closed
1 year ago
1
Preprocessing variables not defined as buffers of model
#68
EnricoTrizio
opened
1 year ago
0
Move all test to test folder + pytest parametrization
#67
EnricoTrizio
opened
1 year ago
2
Walker column in utils.io.load_dataframe function and create_dataset_from_files
#66
EnricoTrizio
closed
1 year ago
2
Codecov_improve
#65
EnricoTrizio
closed
1 year ago
1
Codecov_debug
#64
EnricoTrizio
closed
1 year ago
2
merge main into test_transform
#63
EnricoTrizio
closed
1 year ago
0
Tutorials_fix
#62
EnricoTrizio
closed
1 year ago
3
NormalizationInverse class
#61
EnricoTrizio
closed
1 year ago
2
codecov not working
#60
luigibonati
closed
1 year ago
1
Support for multiple datasets of different size
#59
andrrizzi
closed
1 year ago
2
Code fixes
#58
luigibonati
closed
1 year ago
1
Transforms acting on positions
#57
luigibonati
closed
2 months ago
1
Add paper experiments
#56
luigibonati
closed
1 year ago
1
Merge lightning into main
#55
luigibonati
closed
1 year ago
1
Issues in reduced rank algorithm for TICA
#54
luigibonati
opened
1 year ago
3
Support for task-specific layers
#53
andrrizzi
closed
1 year ago
1
MultiTaskCV: Save lists of auxiliary losses in ModuleList
#52
andrrizzi
closed
1 year ago
2
Rename data objects
#51
luigibonati
closed
1 year ago
1
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