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aiqm
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torchani
Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
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126
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Unable to export neural network
#551
tengjieksee
closed
3 years ago
4
provide better error message
#550
IgnacioJPickering
closed
3 years ago
0
CUAEV cuda 11 error
#549
yueyericardo
closed
3 years ago
3
Add code snippet to save validation and training sets in nnp_training
#548
IgnacioJPickering
closed
3 years ago
0
More about cuaev
#547
zasdfgbnm
closed
3 years ago
3
Cherry-pick roitberg-group#22
#546
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#10
#545
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#23
#544
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#18
#543
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#17
#542
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#15
#541
zasdfgbnm
closed
3 years ago
4
Cherry-pick roitberg-group#14
#540
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#11
#539
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#9
#538
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#8
#537
zasdfgbnm
closed
3 years ago
0
Cherry-pick roitberg-group#7
#536
zasdfgbnm
closed
3 years ago
0
Cherry-pick PRs from roitberg-group/torchani
#535
zasdfgbnm
closed
3 years ago
0
Revert "Use PyTorch autograd's hessian"
#534
zasdfgbnm
closed
3 years ago
0
Use PyTorch's TestCase to compare tensor
#533
zasdfgbnm
closed
3 years ago
1
Use PyTorch autograd's hessian
#532
zasdfgbnm
closed
3 years ago
0
TESTING
#531
zasdfgbnm
closed
3 years ago
1
Expand mypy coverage
#530
zasdfgbnm
closed
3 years ago
0
cxx bug when compile cuaev
#529
yueyericardo
closed
3 years ago
0
Set paths for cuda test to avoid it got triggerd in every push
#528
yueyericardo
closed
3 years ago
0
Make CUDA extension TorchScript compatible
#527
zasdfgbnm
closed
3 years ago
1
Rename pipelines so that they are better displayed
#526
zasdfgbnm
closed
3 years ago
0
Update installation guide to mention conda
#525
zasdfgbnm
closed
3 years ago
0
Add clang-format ci
#524
zasdfgbnm
closed
3 years ago
0
Update CODEOWNERS
#523
zasdfgbnm
closed
3 years ago
0
CUAEV slower than pyaev as molecule size increase to 1000 atoms or more
#522
yueyericardo
closed
3 years ago
0
Add dummy cuda extension build
#521
zasdfgbnm
closed
3 years ago
18
Use handwritten cosine similarity
#520
zasdfgbnm
closed
3 years ago
0
Simplify pair computation on AEV
#519
zasdfgbnm
closed
3 years ago
0
CUAEV Torchscript compatible
#518
yueyericardo
closed
3 years ago
2
subtract_self_energies returns empty TransformableIterable
#517
ajsmit24
closed
3 years ago
1
CUDA port for AEV computation
#516
akkamesh
closed
3 years ago
39
Use torch.linalg.norm instead of torch.norm
#515
alongd
closed
3 years ago
0
Depracation: torch.norm is depracated
#514
alongd
closed
3 years ago
0
Wrong array dimension for nnp_training examples
#513
ezedonovan
closed
3 years ago
1
Raise error for unknown species
#512
farhadrgh
closed
3 years ago
2
Inference with unknown species
#511
farhadrgh
closed
3 years ago
0
Fix typo in aev.py
#510
yueyericardo
closed
3 years ago
0
Disable Final for 3.6
#509
zasdfgbnm
closed
4 years ago
0
Distribute source tarball and wheel to PyPI
#508
zasdfgbnm
closed
4 years ago
2
The source pypi archive is not conventional
#507
hadim
closed
4 years ago
5
Update JCIM issue numer, year
#506
zasdfgbnm
closed
4 years ago
1
accessing all predictions from an ensemble
#505
mhellstr
closed
3 years ago
3
Recommended methods for solvation and dispersion correction?
#504
atom-moyer
closed
3 years ago
1
self atomic energies order is changed by energy_shifter
#503
muammar
closed
3 years ago
2
Specify dtype for species
#502
zasdfgbnm
closed
4 years ago
0
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