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materialsvirtuallab
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megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
BSD 3-Clause "New" or "Revised" License
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Bump monty from 2022.9.9 to 2023.4.10
#388
dependabot[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#387
pre-commit-ci[bot]
opened
1 year ago
0
ImportError: cannot import name 'ReduceLRUponNan' from 'megnet.callbacks' in multifidelity/train.py
#386
okunoyukihiro2
opened
1 year ago
0
Review request for disordered structure example
#385
resnant
opened
1 year ago
2
Bump tensorflow from 1.13.1 to 2.8.4
#384
dependabot[bot]
closed
1 year ago
0
Bump pymatgen from 2019.7.30 to 2021.2.13
#383
dependabot[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#382
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#381
pre-commit-ci[bot]
closed
1 year ago
0
Bump keras from 2.2.4 to 2.10.0
#380
dependabot[bot]
closed
1 year ago
0
Bump megnet from 0.3.5 to 1.3.2
#379
dependabot[bot]
closed
1 year ago
0
Bump flask from 1.1.1 to 2.0.3
#378
dependabot[bot]
closed
1 year ago
0
Bump gunicorn from 19.9.0 to 20.1.0
#377
dependabot[bot]
closed
1 year ago
0
Bump h5py from 2.10.0 to 3.1.0
#376
dependabot[bot]
opened
1 year ago
0
Bump tensorflow from 1.13.1 to 2.7.2 in /webapp
#375
dependabot[bot]
opened
1 year ago
0
Bump numpy from 1.23.2 to 1.23.5
#374
dependabot[bot]
closed
1 year ago
0
Bump tensorflow from 2.9.0 to 2.11.0
#373
dependabot[bot]
closed
1 year ago
0
Web App Access
#372
alishbaimran
closed
1 year ago
1
Web App
#371
alishbaimran
closed
1 year ago
2
List index out of range while training the NN
#370
FranK1308
opened
1 year ago
0
Unable to understand the shape of the target/output tensor for example in "Customized Graph Network Models"
#369
yudhajitp
opened
1 year ago
0
Breaking up a big molecule into two parts; making predictions from graphs of the two separate "molecular" parts
#368
yudhajitp
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#367
pre-commit-ci[bot]
closed
1 year ago
0
Bump tqdm from 4.64.0 to 4.64.1
#366
dependabot[bot]
closed
1 year ago
1
Avoid running validation set twice
#365
dgaines2
closed
1 year ago
0
Change ReduceLRUponNan callback to EarlyStopping
#364
dgaines2
closed
1 year ago
8
Add batch size to GraphModel predict
#363
dgaines2
closed
1 year ago
0
Add progress bar to GraphModel predict functions
#362
dgaines2
closed
1 year ago
1
Fix outdated optimizer kwarg
#361
dgaines2
closed
1 year ago
1
Using megnet for systems having atoms apart from "H", "C", "N", "O", "F"
#360
yudhajitp
closed
1 year ago
4
Return history of the model using .train_from_graphs
#359
dembart
closed
1 year ago
1
Bump tensorflow from 2.8.0 to 2.9.0
#358
dependabot[bot]
closed
1 year ago
2
[pre-commit.ci] pre-commit autoupdate
#357
pre-commit-ci[bot]
closed
1 year ago
0
Bump pandas from 1.4.1 to 1.4.2
#356
dependabot[bot]
closed
1 year ago
2
how does megnet paper address possible data leakage
#355
sp8rks
closed
2 years ago
1
Problem with load molecule data from ase
#354
dimka11
opened
2 years ago
4
Bump monty from 2022.1.19 to 2022.3.12
#353
dependabot[bot]
closed
1 year ago
2
Bump pymatgen from 2022.2.10 to 2022.3.7
#352
dependabot[bot]
closed
1 year ago
2
Bump numpy from 1.22.2 to 1.22.3
#351
dependabot[bot]
closed
1 year ago
2
Bump flake8-black from 0.2.4 to 0.3.2
#350
dependabot[bot]
closed
2 years ago
1
code in pytorch?
#349
kdmsit
closed
1 year ago
3
Bump flake8-black from 0.2.4 to 0.2.5
#348
dependabot[bot]
closed
2 years ago
1
Bump coverage from 6.2 to 6.3.2
#347
dependabot[bot]
closed
2 years ago
0
Bump pytest from 7.0.0 to 7.0.1
#346
dependabot[bot]
closed
2 years ago
0
Bump pymatgen from 2022.2.1 to 2022.2.7
#345
dependabot[bot]
closed
2 years ago
1
[pre-commit.ci] pre-commit autoupdate
#344
pre-commit-ci[bot]
closed
2 years ago
0
Bump numpy from 1.22.0 to 1.22.2
#343
dependabot[bot]
closed
2 years ago
0
Bump pytest from 6.2.5 to 7.0.0
#342
dependabot[bot]
closed
2 years ago
1
Bump tensorflow from 2.7.0 to 2.8.0
#341
dependabot[bot]
closed
2 years ago
4
Bump coverage from 6.2 to 6.3.1
#340
dependabot[bot]
closed
2 years ago
1
Bump pymatgen from 2022.1.9 to 2022.2.1
#339
dependabot[bot]
closed
2 years ago
1
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