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torchmd
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torchmd-net
Training neural network potentials
MIT License
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add arg to MemmappedDataset
#295
AntonioMirarchi
closed
9 months ago
4
Update README.md
#294
guillemsimeon
closed
9 months ago
3
Revert #292
#293
peastman
closed
9 months ago
0
update hdf5 dataset
#292
guillemsimeon
closed
9 months ago
7
Added versioneer and updated setuptools building
#291
stefdoerr
opened
9 months ago
5
Training crashes after 50 epochs
#290
peastman
opened
9 months ago
3
Allow appending extra values to embedding vector
#289
peastman
opened
9 months ago
7
Add version hyperparameter to the checkpoints.
#288
RaulPPelaez
opened
9 months ago
22
Use switching function for Coulomb prior
#287
peastman
closed
9 months ago
6
update ANI-2x training configuration
#286
stefdoerr
closed
9 months ago
0
Fix EnergyRefRemover
#285
stefdoerr
closed
9 months ago
0
Send atomref to correct device during training
#284
RaulPPelaez
closed
9 months ago
1
Make TorchMD_Net always return two tensors
#283
RaulPPelaez
closed
9 months ago
3
Learnable Atomref
#282
RaulPPelaez
closed
9 months ago
0
Clean up some datasets
#281
RaulPPelaez
closed
9 months ago
0
Better handling of prior configuration
#280
RaulPPelaez
closed
9 months ago
5
Training with relative energies, infering with total energy.
#279
RaulPPelaez
closed
9 months ago
2
Mark standardize as deprecated
#278
RaulPPelaez
closed
9 months ago
1
Revisiting standardize
#277
RaulPPelaez
closed
9 months ago
7
Removing reference energies
#276
RaulPPelaez
closed
9 months ago
1
Float precision of energies
#275
stefdoerr
closed
9 months ago
0
Add dtype parameter to External
#274
RaulPPelaez
closed
9 months ago
5
Make neighbor list compatible with float16 and bfloat16
#273
RaulPPelaez
opened
9 months ago
5
Add OpenMM integration example
#272
RaulPPelaez
closed
9 months ago
0
Print warnings when incompatible parameters are used
#271
RaulPPelaez
opened
9 months ago
4
Small fix for OSX
#270
RaulPPelaez
closed
10 months ago
0
Fix inifinite recursion error on OSX
#269
RaulPPelaez
closed
10 months ago
1
Add some type check in create_model
#268
RaulPPelaez
closed
10 months ago
1
Exception reloading model
#267
peastman
closed
10 months ago
2
How to install TorchMD-Net with OpenMM
#266
peastman
closed
9 months ago
7
Issue with TorchMD-Net model when used in OpenMM-Torch
#265
eva-not
closed
10 months ago
2
Fix for COMP6v1 forces
#264
stefdoerr
closed
10 months ago
1
Update Examples
#263
RaulPPelaez
closed
10 months ago
5
Unique COMP6 GDB molecule IDs
#262
stefdoerr
closed
10 months ago
1
Remove some old TODOs that are now solved
#261
RaulPPelaez
closed
10 months ago
1
Adding vector feature cutoff to ET
#260
RaulPPelaez
closed
10 months ago
5
Genentech torsions
#259
stefdoerr
closed
10 months ago
2
correct paths for processed files. bugfix for last PR
#258
stefdoerr
closed
10 months ago
1
added comp6v2 dataset
#257
stefdoerr
closed
10 months ago
1
Refactoring memmapped dataset classes
#256
stefdoerr
closed
10 months ago
6
Metrics are in random order
#255
peastman
opened
10 months ago
10
Discontinuity in the ET potential
#254
Honza-R
closed
10 months ago
1
Add check_errors option
#253
RaulPPelaez
closed
10 months ago
1
Ani-2x dataloader
#252
stefdoerr
closed
10 months ago
2
Update README.md
#251
guillemsimeon
closed
10 months ago
4
Update installation instructions regarding CUDA
#250
RaulPPelaez
closed
10 months ago
11
Errors installing
#249
peastman
closed
10 months ago
4
Update dependencies and CUDA install documentation
#248
RaulPPelaez
closed
10 months ago
0
Update TensorNet-ANI1X.yaml
#247
guillemsimeon
closed
11 months ago
0
Update tensornet.py
#246
guillemsimeon
closed
11 months ago
3
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