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choderalab
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modelforge
Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Pytest error with test_env
#175
MarshallYan
closed
13 hours ago
3
local caching file locking
#174
chrisiacovella
opened
2 days ago
1
setting cache dir when using .toml files; possible restructuring of file caching
#173
chrisiacovella
opened
3 days ago
0
Remove development tests from CI tests
#172
wiederm
opened
4 days ago
0
Refactor radial basis functions
#171
ArnNag
opened
4 days ago
0
Contributors guide
#170
chrisiacovella
opened
4 days ago
1
Clean up model structure
#169
wiederm
opened
5 days ago
2
Merge macOS environments
#168
MarshallYan
closed
6 days ago
0
Tensornet representation
#167
MarshallYan
opened
1 week ago
3
Mamba environment failures on macos
#166
chrisiacovella
closed
1 week ago
0
Write documentation and update docstrings/comments
#165
wiederm
opened
1 week ago
0
Molecular inference in training SpookyNet
#164
ArnNag
opened
1 week ago
0
This revises how unique molecules are determined for ANI2x and updates dataset yaml files.
#163
chrisiacovella
closed
1 week ago
1
Bugfix training script
#162
wiederm
closed
2 weeks ago
0
Pair list enumeration speed improvements
#161
chrisiacovella
closed
2 weeks ago
0
Log unused parameters at end of training
#160
wiederm
closed
2 weeks ago
0
Tensornet RSF (pointing at main to get tested)
#159
MarshallYan
closed
2 weeks ago
2
TensorNet RSF
#158
MarshallYan
closed
1 week ago
9
Training script accepts multiple config files
#157
wiederm
closed
2 weeks ago
0
Loading a subset of fields in NNPInput and Metadata
#156
ArnNag
opened
2 weeks ago
0
Adding strategies for multitask optimization
#155
wiederm
closed
3 days ago
2
Resolve merge conflicts from main and PR #138
#154
wiederm
closed
2 weeks ago
1
Generating the precomputed pairlist in parallel
#153
wiederm
closed
2 weeks ago
2
Ref ani neighborlist
#152
wiederm
closed
2 weeks ago
1
Removing self energies / calculating neighborlist in parallel
#151
wiederm
closed
1 week ago
2
Refactor pairlist representation
#150
wiederm
closed
3 weeks ago
1
Moving curated datasets on Zenodo
#149
chrisiacovella
closed
1 week ago
0
Bugfix
#148
wiederm
closed
3 weeks ago
0
Ref chemical equi
#147
wiederm
closed
3 weeks ago
0
Splitting pairlist and neighborlist calculation
#146
wiederm
closed
3 weeks ago
0
Fixed error in spice2.yaml file.
#145
chrisiacovella
closed
3 weeks ago
1
Remove unused cutoff parameter
#144
ArnNag
closed
3 weeks ago
0
Advanced indexing slower than torch.gather on GPU
#143
ArnNag
closed
3 weeks ago
4
Profiling scripts for training/inference
#142
wiederm
closed
3 weeks ago
0
Move part of neighborlist calculation to the dataloader/dataset
#141
wiederm
closed
3 weeks ago
9
Checksum of downloaded file does not match expected checksum
#140
wiederm
closed
3 weeks ago
4
logging weights/biases/parameter histograms for each layer
#139
wiederm
closed
3 weeks ago
0
Refactor TorchDataset.__getitem__ to return BatchData instead of a dictionary for individual slices
#138
ArnNag
closed
2 weeks ago
3
Training options and control parameters moved to toml files
#137
wiederm
closed
3 weeks ago
2
Refactoring of PhysNet
#136
wiederm
closed
1 month ago
0
Refactoring pairs calculation to be more memory efficient.
#135
chrisiacovella
closed
1 month ago
0
Memory utilization in pair list generation
#134
chrisiacovella
closed
1 month ago
1
Implement SpookyNet potential
#133
ArnNag
opened
1 month ago
0
Move control parameters of training to yaml files
#132
wiederm
closed
3 weeks ago
0
Model have unused parameters in forward pass
#131
wiederm
opened
1 month ago
0
Overall improvments to the training pipeline
#130
wiederm
closed
1 month ago
0
Bugfix: training set was not shuffled at each epoch
#129
wiederm
closed
1 month ago
0
Refactor training pipeline
#128
wiederm
closed
1 month ago
2
The __getitem__ method doesn't return forces
#127
wiederm
closed
1 month ago
0
Adapt training for forces
#126
wiederm
closed
1 month ago
1
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