atomistic-machine-learning schnetpack issues

atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

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Question about transform.RemoveOffsets

#642 MasterLucas closed 1 week ago
2
Testing a trained model

#641 MasterLucas opened 2 weeks ago
4
test rtd

#640 jnsLs closed 2 weeks ago
0
Fluctuations in Training Loss Functions

#639 MasterLucas closed 2 weeks ago
2
batchwise optimizer is deprecated

#638 jnsLs closed 2 weeks ago
0
Model Testing

#637 MasterLucas closed 2 weeks ago
4
if no seed is specified, it is chosen randomly

#636 jnsLs closed 3 days ago
0
Atomic energies

#635 rothjo closed 4 weeks ago
2
restructure embeddings to avoid issues with torch jit

#634 Stefaanhess opened 1 month ago
0
Accessing properties in `.db` files, tutorials 1, 2.

#633 CalmScout closed 1 month ago
3
Issue using spkdeploy

#632 jap93 opened 1 month ago
2
SchNetPack on SMILES only input data

#631 CalmScout closed 1 month ago
4
spktrain not able to save model

#630 gulsumgudukbay closed 1 month ago
4
Data package

#629 romanpresniakov closed 2 months ago
0
Slow training on QM9

#628 CalmScout closed 2 months ago
5
add bernstein and physnet radial basis plus real spherical harmonics

#627 epens94 closed 2 months ago
0
TypeError: data type 'str448' not understood

#626 Kailejiang closed 2 months ago
2
Forces with PBC

#625 owainbeynon closed 1 month ago
7
Prediction and target not the same shape

#624 sam-j-hall closed 1 month ago
4
Add tmqm dataset

#623 sgugler closed 2 months ago
1
Ep/qmml

#622 epens94 closed 3 months ago
0
fixed device (cpu) in qm9 tutorial

#621 jnsLs closed 3 months ago
0
Training the model on QM9.

#620 renatofrazzato closed 3 months ago
2
Schnetpack version change: AtomsData

#619 librame17 closed 2 months ago
1
PBC issue with LAMMPS interface (probably with fix)

#618 andreas-er opened 3 months ago
1
fix backwards compatibility and clean up

#617 Stefaanhess closed 3 months ago
0
Kk/qm7 x

#616 khaledkah closed 2 months ago
1
Added steps for user controlled data screening and hyper parameter testing

#615 santos-adh114 closed 3 months ago
0
quick model save patch

#614 jnsLs closed 4 months ago
0
Problems during training

#613 MasterLucas closed 3 months ago
4
Data download + ingest + loader for QM7-X dataset

#612 khaledkah closed 3 months ago
0
Adding the functionality to define matmul precision for pytorch in configs

#611 khaledkah closed 3 months ago
1
added wandb logger

#610 jnsLs closed 4 months ago
0
Problem with the "Preparing your own data" tutorial

#609 mariofp77 closed 4 months ago
5
Embedding spin multiplicity and charge based on SpookyNet implementation

#608 epens94 closed 3 months ago
5
Printing results using config.yaml

#607 odbadrakh closed 4 months ago
3
random split is default

#606 jnsLs closed 4 months ago
0
Jl/rmd17 train split fix

#605 jnsLs closed 4 months ago
0
Ep/electronic embeeding

#604 epens94 closed 4 months ago
0
Ep/electronic embeeding

#603 epens94 closed 4 months ago
0
Ep/electronic embeeding

#602 epens94 closed 4 months ago
0
Adjust learning rate layerwise

#601 ThorrenKirschbaum closed 4 months ago
2
Ignore model hyperparameters when saving because they are saved at checkpointing

#600 Maltimore closed 5 months ago
0
Unpin dependencies and cleanup

#599 Maltimore closed 5 months ago
0
provide batch size to self.log() of lightning module to prevent warning

#598 Maltimore closed 5 months ago
0
doc: put link to docs earlier in the readme, and add tests README

#597 Maltimore closed 5 months ago
0
replace setup.py with pyproject.toml

#596 Maltimore closed 5 months ago
0
[WIP] README: remove outdated or less important information

#595 Maltimore closed 5 months ago
0
torch.testing: update deprecated assert_allclose

#594 Maltimore closed 5 months ago
0
hydra: add _self_ to defaults list to avoid warning

#593 Maltimore closed 5 months ago
0