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atomistic-machine-learning
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schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
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Added steps for user controlled data screening and hyper parameter testing
#615
santos-adh114
closed
6 months ago
0
quick model save patch
#614
jnsLs
closed
7 months ago
0
Problems during training
#613
MasterLucas
closed
6 months ago
4
Data download + ingest + loader for QM7-X dataset
#612
khaledkah
closed
6 months ago
0
Adding the functionality to define matmul precision for pytorch in configs
#611
khaledkah
closed
6 months ago
1
added wandb logger
#610
jnsLs
closed
7 months ago
0
Problem with the "Preparing your own data" tutorial
#609
mariofp77
closed
7 months ago
5
Embedding spin multiplicity and charge based on SpookyNet implementation
#608
epens94
closed
6 months ago
5
Printing results using config.yaml
#607
odbadrakh
closed
7 months ago
3
random split is default
#606
jnsLs
closed
7 months ago
0
Jl/rmd17 train split fix
#605
jnsLs
closed
7 months ago
0
Ep/electronic embeeding
#604
epens94
closed
7 months ago
0
Ep/electronic embeeding
#603
epens94
closed
7 months ago
0
Ep/electronic embeeding
#602
epens94
closed
7 months ago
0
Adjust learning rate layerwise
#601
ThorrenKirschbaum
closed
7 months ago
2
Ignore model hyperparameters when saving because they are saved at checkpointing
#600
Maltimore
closed
8 months ago
0
Unpin dependencies and cleanup
#599
Maltimore
closed
8 months ago
0
provide batch size to self.log() of lightning module to prevent warning
#598
Maltimore
closed
8 months ago
0
doc: put link to docs earlier in the readme, and add tests README
#597
Maltimore
closed
8 months ago
0
replace setup.py with pyproject.toml
#596
Maltimore
closed
8 months ago
0
[WIP] README: remove outdated or less important information
#595
Maltimore
closed
8 months ago
0
torch.testing: update deprecated assert_allclose
#594
Maltimore
closed
8 months ago
0
hydra: add _self_ to defaults list to avoid warning
#593
Maltimore
closed
8 months ago
0
Error in qm9 tutorial
#592
JonathanSchmidt1
closed
9 months ago
1
Question on config file
#591
nitbha007
closed
9 months ago
4
Doubt about schnetpack.environment
#590
dondavidsb
closed
8 months ago
1
How to train the Schnet model using all the data without using a validation set
#589
yuchanpei
closed
10 months ago
2
requirements.txt is linked to setup.py
#588
jnsLs
closed
10 months ago
2
qm9 needs remove_uncharacterized=False now?
#587
Maltimore
closed
10 months ago
3
doc: Readme: various minor fixes
#586
Maltimore
closed
10 months ago
0
requirements: add pytest-benchmark
#585
Maltimore
closed
10 months ago
0
fix typo: propery -> property
#584
Maltimore
closed
10 months ago
0
ISO17 Loader does not consider parameter for num_train/test/val
#583
DevinTDHa
closed
10 months ago
2
fix ISO17 database
#582
stefaanhessmann
closed
11 months ago
0
ISO17 data load bug
#581
C-K-Loan
closed
11 months ago
2
all tutorials on cpu
#580
jnsLs
closed
11 months ago
0
windows issue with index tensors
#579
jnsLs
closed
11 months ago
0
Update data.rst
#578
stefaanhessmann
closed
11 months ago
0
invalid literal for int() with base 10: '*'
#577
Rom4e6
closed
10 months ago
7
IndexError: tensors used as indices must be long, byte or bool tensors
#576
luc-rap
closed
11 months ago
12
Update getstarted.rst
#575
jnsLs
closed
1 year ago
0
Update README.md
#574
jnsLs
closed
11 months ago
0
Update setup.py
#573
stefaanhessmann
closed
1 year ago
0
Update setup.py
#572
stefaanhessmann
closed
1 year ago
0
ASENeighborList in cuda
#571
heyfavour
closed
1 year ago
1
Conda installation problem
#570
lizsalmon
closed
10 months ago
3
Extracting the atomic embeddings for a molecule after a model is trained
#569
jindal92
closed
1 year ago
7
Question about the target name
#568
MetaEnigma97
closed
1 year ago
5
Question about config and model representation
#567
nitbha007
closed
11 months ago
15
Update requirements.txt
#566
jnsLs
closed
1 year ago
0
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