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luigibonati
/
mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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Code fixes
#58
luigibonati
closed
1 year ago
1
Transforms acting on positions
#57
luigibonati
closed
4 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
Fix device loss
#50
luigibonati
closed
1 year ago
1
rename library v2
#49
luigibonati
closed
1 year ago
5
rename library
#48
luigibonati
closed
1 year ago
2
Support multiple datasets of different lengths
#47
andrrizzi
closed
1 year ago
5
Multi-task CV and various fixes
#46
andrrizzi
closed
1 year ago
1
Support for multiple datasets
#45
andrrizzi
closed
1 year ago
3
Add PCA method
#44
luigibonati
closed
1 year ago
1
Switch from functional to class losses
#43
andrrizzi
closed
1 year ago
3
Implement Loss classes, some PEP8 fixes
#42
andrrizzi
closed
1 year ago
1
Improve load_dataframe
#41
luigibonati
closed
1 year ago
2
rename pytorch_lightning
#40
luigibonati
closed
1 year ago
1
make nomenclature pep8 compliant
#39
luigibonati
closed
1 year ago
3
add option in ae/vae to compare output of the decoder with a different target
#38
luigibonati
closed
1 year ago
1
change MSE_loss signature from diff to input, target
#37
luigibonati
closed
1 year ago
0
Added reduced_rank to TICA
#36
pietronvll
closed
1 year ago
5
allow to specify different input and target data in ae-based cvs
#35
luigibonati
closed
1 year ago
1
Multitask learning
#34
luigibonati
closed
1 year ago
1
fix MSE_loss
#33
luigibonati
closed
1 year ago
1
Change base cv attributes
#32
luigibonati
closed
1 year ago
1
Helper functions for time-lagged datasets
#31
luigibonati
closed
1 year ago
1
rename loss/optim options in kwargs
#30
luigibonati
closed
1 year ago
0
rename forward_blocks in forward_cv
#29
luigibonati
closed
1 year ago
1
fix loss_options init in BaseCV / child cvs
#28
luigibonati
closed
1 year ago
0
First implementation of a Variation Autoencoder CV
#27
andrrizzi
closed
1 year ago
1
why not a standard form for linear model?
#26
thangckt
closed
1 year ago
1
AttributeError: 'DeepLDA_CV' object has no attribute 'loss_train'
#25
thangckt
closed
1 year ago
4
possible to apply for per-atom descriptors?
#24
thangckt
opened
1 year ago
3
custom loss and optim
#23
luigibonati
closed
1 year ago
1
add autoencoder cv
#22
luigibonati
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#21
lgtm-com[bot]
closed
1 year ago
3
Migrate from lgtm to GitHub code scanning
#20
luigibonati
closed
1 year ago
0
Implement learning rate scheduler
#19
luigibonati
closed
1 year ago
1
Prune the tree: move general functions to base class NNCV
#18
luigibonati
closed
1 year ago
2
create general dataloader from file
#17
luigibonati
closed
1 year ago
1
missing documentation for DeepTDA
#16
luigibonati
closed
1 year ago
2
DeepTDA
#15
EnricoTrizio
closed
1 year ago
4
early stopping crashes if not used
#14
EnricoTrizio
closed
1 year ago
0
Tprime evaluation and Solve TICA problem with not-symmetric Correlation Matrix
#13
nicolopedrani
closed
2 years ago
4
use fast tensor dataloader in deeplda when dataset is given
#12
luigibonati
closed
2 years ago
0
DeepLDA accepts only tensor as training data
#11
luigibonati
closed
2 years ago
0
[tica] parallelize search for time lagged configurations
#10
luigibonati
opened
2 years ago
0
[docs] add notebooks
#9
luigibonati
closed
1 year ago
1
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