luigibonati/mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
PythonMIT
Issues
- 0
Add utils for computing and plotting deltaGs
#150 opened by EnricoTrizio - 0
Add link to latest doc to readme
#149 opened by EnricoTrizio - 1
Multiple preprocessing transforms wrapped in sequential failing in training
#140 opened by EnricoTrizio - 0
Missing transform tutorials
#148 opened by EnricoTrizio - 2
linear activation function gives errors
#134 opened by EnricoTrizio - 5
Problems in compiling torch module in plumed
#90 opened by JinyinZha - 1
Transforms acting on positions
#57 opened by luigibonati - 5
The code is not compatible with torch 2.3, but is set to require the latest torch
#143 opened by Alexander-the-Evil - 2
Bugfixes v1.1.1
#144 opened by luigibonati - 0
- 0
Initialize committor masses
#139 opened by EnricoTrizio - 0
Committor doc
#137 opened by EnricoTrizio - 1
Link to documentation in README
#141 opened by recisic - 0
Remove underscore in activation functions
#136 opened by EnricoTrizio - 1
wrong PLUMED input example in tutorials
#122 opened by EnricoTrizio - 0
- 2
CI are failing to due to out of memory issue
#128 opened by luigibonati - 1
- 1
I am having a set of features which includes RMSD, RMSF, SASA, (x,y,z) co-ordinates, RoG, Avg H-Bonds formed over the simulation in a seperate set of dataframes.
#127 opened by vishnuthumpudi - 1
I am using GROMACS as a molecular dynamics simulation tool and planning to use either MDAnalysis or mdtraj for analyzing collective variables. My question is whether these libraries support reading .xtc or .trr trajectory files generated from GROMACS simulations for identification of collective variables.
#125 opened by vishnu-thumpudi2108 - 0
Setting scheduler crashes
#115 opened by andrrizzi - 1
Dropout does not work
#118 opened by geraseva - 1
- 2
DeepTDA cannot be loaded from checkpoint
#103 opened by luigibonati - 1
- 0
- 1
Add feature_names attribute to DictDataset
#106 opened by luigibonati - 0
- 0
Missing installation info on repo main page
#101 opened by EnricoTrizio - 0
- 1
CI failing for mamba setup
#94 opened by EnricoTrizio - 2
- 0
Training without validation set crashes
#83 opened by andrrizzi - 1
new release on pypi
#75 opened by luigibonati - 0
update doc
#74 opened by luigibonati - 2
Walker column in utils.io.load_dataframe function and create_dataset_from_files
#66 opened by EnricoTrizio - 1
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- 2
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- 1
codecov not working
#60 opened by luigibonati - 5
Support multiple datasets of different lengths
#47 opened by andrrizzi - 3
Issues in reduced rank algorithm for TICA
#54 opened by luigibonati - 3
make nomenclature pep8 compliant
#39 opened by luigibonati - 2
- 1
Multitask learning
#34 opened by luigibonati - 1
rename pytorch_lightning
#40 opened by luigibonati - 1
- 1
fix MSE_loss
#33 opened by luigibonati - 1
Helper functions for time-lagged datasets
#31 opened by luigibonati