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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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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
Different datasets return tensors with different dimensions for the `atomic_numbers` property
#125
wiederm
closed
1 month ago
0
_accumulate dropped in pytorch 2.3
#124
chrisiacovella
closed
1 month ago
1
Further speed up to _subtract_self_energies
#123
chrisiacovella
closed
1 month ago
2
Speed up preprocessing for dataset
#122
wiederm
closed
1 month ago
1
Improved the efficiency of the `_subtract_self_energies` function.
#121
chrisiacovella
closed
1 month ago
0
Removing self-energies is costly
#120
chrisiacovella
closed
1 month ago
11
match original neural network hyperparameters
#119
wiederm
closed
1 month ago
0
Addressing overuse of fixtures
#118
wiederm
closed
1 month ago
3
yaml files to define dataset download links/checksums.
#117
chrisiacovella
closed
1 month ago
2
Implementing TensorNet in modelforge
#116
wiederm
opened
1 month ago
0
Dataset fixtures
#115
wiederm
closed
1 month ago
1
Check that for hydrogen atoms that are chemically and physically equivalent the atomic energies are the same
#114
wiederm
closed
3 weeks ago
4
Use scatter_add instead of torch.scatter_add
#113
wiederm
closed
1 month ago
0
Update Pytorch Lightning Datamodule
#112
wiederm
closed
1 month ago
0
import NNPInput typo
#111
MarshallYan
closed
1 month ago
1
Update SAKE pairlist indices
#110
wiederm
closed
1 month ago
0
Fix bug in output layer of PhysNet implementation
#109
wiederm
closed
1 month ago
0
Refactor base class for neural network potentials
#108
wiederm
closed
2 months ago
2
SAKE/PhysNet RBF calculation had difficulties with different units
#107
wiederm
closed
2 months ago
2
Comparing PhysNet against original implementation
#106
wiederm
closed
2 months ago
1
SAKE Implementation: scale parameters for nanometer
#105
wiederm
closed
2 months ago
0
Allow consistent `dtype` and `device` casting of models and input parameters
#104
wiederm
closed
2 months ago
0
System representation or compute graph should be insensitive to atom pairs with distances greater than cutoff
#103
wiederm
opened
2 months ago
5
State Dictionary saving/loading
#102
wiederm
closed
2 months ago
0
Wrap PyTorch model in JAX/Flax
#101
wiederm
closed
2 months ago
1
Move postprocessing functions to seperate class
#100
wiederm
closed
2 months ago
1
Setup Read The Docs
#99
mikemhenry
closed
2 months ago
5
Make ANI NNP flexible
#98
chrisiacovella
opened
2 months ago
0
removed elements not implemented from ATOMIC_NUMBER_TO_INDEX_MAP
#97
wiederm
closed
2 months ago
0
Issue generating angular_species12 tensor in ani2x
#96
chrisiacovella
closed
2 months ago
3
Ref
#95
wiederm
closed
2 months ago
0
Add `search_alg`, to ray
#94
wiederm
opened
2 months ago
0
Include forces in loss function
#93
wiederm
closed
2 months ago
0
Infrastructure to retrieve pretrained models from github lfs
#92
wiederm
closed
2 months ago
0
Dataset caching overhaul and additional datasets
#91
chrisiacovella
closed
2 months ago
7
ray tuning
#90
yuanqing-wang
closed
2 months ago
1
Support for multiple levels of theory in ANI2x
#89
chrisiacovella
opened
3 months ago
0
Split NNPs in inference and training models
#88
wiederm
closed
3 months ago
1
fix indexing bug
#87
wiederm
closed
3 months ago
0
Small refactoring to match the ANI2x radial/angular symmetry function output
#86
wiederm
closed
3 months ago
0
Updating training script
#85
wiederm
closed
3 months ago
0
File hashes
#84
chrisiacovella
closed
2 months ago
2
update equivariance test
#83
chrisiacovella
closed
3 months ago
1
Failing test in main due to use of random generation of vector
#82
chrisiacovella
closed
3 months ago
0
Refactor internal communication and output formats
#81
wiederm
closed
3 months ago
0
Refactoring of Atom Centered Radial Symmetry Function Modules
#80
wiederm
closed
3 months ago
1
PhysNet implementation
#79
wiederm
closed
3 months ago
1
Refactor SchNet potential module and add unit test for radial basis functions
#78
wiederm
closed
3 months ago
1
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