issues
search
aiqm
/
torchani
Accurate Neural Network Potential on PyTorch
https://aiqm.github.io/torchani/
MIT License
446
stars
125
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Fix --cuaev-all-sms
#600
yueyericardo
closed
2 years ago
0
data loading does not work for me.
#599
SamTov
closed
2 years ago
1
The conversion of the ANI-2x model to TorchScript fails with PyTorch 1.9
#598
raimis
closed
2 years ago
12
Fix AEV and CUAEV Multi-GPU Device Bug
#597
yueyericardo
closed
3 years ago
0
[Bug] Fix JIT Could not cast attribute 'rev_species' to type Dict[Tensor, int]
#596
yueyericardo
closed
3 years ago
0
CUAEV RuntimeError: CUDA error: an illegal memory access was encountered
#595
LiuCMU
closed
3 years ago
3
Addition of standard deviation for ensemble models.
#594
kryczko
closed
3 years ago
2
Support for Ions
#593
tfisher013
closed
3 years ago
2
Predicted energies from all ANI models 2 orders of magnitude out of scale
#592
aarontuor
closed
2 years ago
2
Upgrade to GitHub-native Dependabot
#591
dependabot-preview[bot]
closed
8 months ago
1
add a small test for 2x, which was completely missing from tests
#590
IgnacioJPickering
closed
3 years ago
0
[bugfix] Fix deadlock of angular_backward kernel on Volta or higher GPU
#589
yueyericardo
closed
3 years ago
0
[bugfix] dtype fix when remove thrust
#588
yueyericardo
closed
3 years ago
0
Wrap cub in it's own namespace and remove dependency on Thrust
#587
yueyericardo
closed
3 years ago
0
Error when converting model to TorchScript
#586
peastman
closed
2 years ago
2
running TorchANI in parallel
#585
qzhu2017
closed
3 years ago
4
remove test warning
#584
yueyericardo
closed
3 years ago
0
Loading the TorchAni model in c++ gives runtime error
#583
ndonyapour
closed
2 years ago
5
pdb benchmark tool
#582
yueyericardo
closed
3 years ago
0
Use local model parameters
#581
tfisher013
closed
3 years ago
6
torchani/resources Git assume-unchanged
#580
yueyericardo
closed
3 years ago
0
Overload of nonzero is deprecated
#579
RMeli
closed
3 years ago
2
Question about training/validation split & shuffle
#578
shubbey
closed
3 years ago
8
[WIP] cuaev calculation optimzation
#577
yueyericardo
closed
8 months ago
2
[WIP] CUAEV aev constants memory optimization
#576
yueyericardo
closed
8 months ago
1
CUAEV refactor to initialize aev parameter only once
#575
yueyericardo
closed
3 years ago
3
[CUAEV] Remove (if constexpr) c++17 feature
#574
yueyericardo
closed
3 years ago
0
CI cuda test speedup
#573
yueyericardo
closed
3 years ago
0
Remove constant memory usage
#572
zasdfgbnm
closed
3 years ago
0
CUAEV double backward for force training
#571
yueyericardo
closed
3 years ago
11
improve documentation and fix buggy behavior of shuffle() and cache()
#570
IgnacioJPickering
closed
3 years ago
0
Update cuaev README.md
#569
yueyericardo
closed
3 years ago
0
.ONNX model format?
#568
JosePereiraUA
closed
3 years ago
3
Incompatible/Unclear documentation for loading models
#567
ajsmit24
closed
3 years ago
2
Fast Build CUAEV
#566
yueyericardo
closed
3 years ago
0
Fix CUAEV slower than pyaev as molecule size increase to 1000 atoms or more
#565
yueyericardo
closed
3 years ago
1
cuaev benchmark file
#564
yueyericardo
closed
3 years ago
4
cuaev install docs
#563
yueyericardo
closed
3 years ago
0
handle OSError in parse_neurochem_resources
#562
jananzhu
closed
3 years ago
1
Fix handwritten cosine similarity and add test for NaNs in AEVComputer
#561
IgnacioJPickering
closed
3 years ago
2
deactivate autograd during validation
#560
IgnacioJPickering
closed
3 years ago
0
Do no require grad in ASE calculator
#559
zubatyuk
closed
3 years ago
0
NMR examples
#558
shubbey
closed
3 years ago
1
Update docs.yml
#557
zasdfgbnm
closed
3 years ago
0
[WIP] Add clang-tidy to CI
#556
zasdfgbnm
closed
3 years ago
1
Fix cuaev angular kernel bug when center atom pairs are more than 32
#555
yueyericardo
closed
3 years ago
0
CUAEV backward
#554
yueyericardo
closed
3 years ago
5
CRLF to LF
#553
yueyericardo
closed
3 years ago
0
clang-format line-limit to 100
#552
yueyericardo
closed
3 years ago
0
Unable to export neural network
#551
tengjieksee
closed
3 years ago
4
Previous
Next