usnistgov/alignn

Issues

• Inquiry About Pretrained Model for Classification Task in ALIGNN

  #167 opened 6 days ago by goodluckhu
  1

• How to training the model with multiple CPUs?

  #164 opened a month ago by LTJer
  1

• warning message

  #163 opened a month ago by LTJer
  1

• RuntimeError: The size of tensor a (536) must match the size of tensor b (300) at non-singleton dimension 1

  #162 opened 2 months ago by yuuhaixia
  3

• Fail to realize it

  #160 opened 3 months ago by xiaowangfeng
  1

• AttributeError: module 'profile' has no attribute 'run'

  #158 opened 3 months ago by xiaowangfeng
  7

• Does ALIGNNTL works with ALIGNN 2024.2.4

  #155 opened 3 months ago by antonf-ekb
  5

• Running ALIGNN on Multi-GPUs

  #90 opened 2 years ago by aydinmirac
  16

• Make pretrained.py (or similar) usable for ALIGNN FF

  #150 opened 5 months ago by ironhammer269
  0

• use_canonize for inference through pretrained.py

  #148 opened 5 months ago by ironhammer269
  1

• Generate val_test results after training as well

  #147 opened 5 months ago by knc6
  0

• Classification model prediction

  #85 opened 2 years ago by knc6
  1

• Make id_prop.json from vasprun.xml

  #141 opened 6 months ago by knc6
  1

• AttributeError: module 'dgl' has no attribute 'DGLGraph'

  #137 opened 7 months ago by Jia-12138
  2

• train_folder_ff does not utilize GPU

  #115 opened a year ago by rashigeek
  4

• phonon spectra from ALIGNN force fields

  #134 opened a year ago by antonf-ekb
  1

• Make conda-forge and environment.yml file for alignn

  #133 opened a year ago by knc6
  0

• Make ALIGNN save the best model during training

  #127 opened a year ago by knc6
  0

• Add feature to save model with best validation loss

  #112 opened a year ago by knc6
  1

• Allowing training without test set

  #104 opened a year ago by pbenner
  0

• Graph construction for large-unit cell crystals (e.g., MOFs)

  #121 opened a year ago by meiirbek-islamov
  1

• ValueError: Input data has zero size. Please provide non-empty data

  #122 opened a year ago by sadmanomee
  2

• Running the regression example

  #47 opened a year ago by sadmanomee
  5

• Cannot reproduce results for the Magnetic/non-Magnetic classifier on JARVIS-3D dataset

  #116 opened a year ago by rashigeek
  1

• Python version>=3.9?

  #118 opened a year ago by whyydsforever
  7

• FF training does not work with best_model.pt

  #98 opened a year ago by rashigeek
  2

• Are the forces from alignn conservative?

  #113 opened a year ago by CompRhys
  3

• Add feature for loading pretrained model for fine tuning for property models

  #111 opened a year ago by knc6
  0

• Out of Memory Bug

  #93 opened a year ago by jiruijin
  14

• prediction_results_train_set.csv serialization bug

  #88 opened 2 years ago by bdecost
  2

• Small mistake in train script

  #81 opened 2 years ago by sasanamari
  3

• For same chemical composition in the dataset, add option to subtract mean value

  #80 opened 2 years ago by knc6
  0

• CIF File non-iterable NoneType object Error

  #79 opened 2 years ago by aydinmirac
  5

• Jarvis data

  #54 opened 2 years ago by Nokimann
  8

• Update QM9 test results on README, arXiv etc.

  #56 opened 2 years ago by knc6
  0

• OMDB Dataset Performance

  #68 opened 2 years ago by aydinmirac
  0

• Order of edge-gated graph convolutions?

  #67 opened 2 years ago by rees-c
  2

• Angle Information

  #66 opened 2 years ago by hyogyeongshin
  1

• Python API for web form?

  #63 opened 2 years ago by janosh
  2

• User config selection should have priority

  #65 opened 2 years ago by sthartman
  1

• Pytorch version of the code

  #59 opened 3 years ago by kdmsit
  1

• Using a Trained Model

  #50 opened 3 years ago by aydinmirac
  8

• QM9 test results

  #55 opened 3 years ago by josejimenezluna
  0

• Add functionality to restart training from a checkpoint file

  #53 opened 3 years ago by knc6
  1

• Make alignn as a global executable

  #35 opened 3 years ago by knc6
  2

• OMDB Dataset Import Error

  #49 opened 3 years ago by aydinmirac
  3

• Consider removing pandas DF dependency

  #43 opened 3 years ago by knc6
  0

• Pytorch-ignite version upgrade

  #36 opened 3 years ago by knc6
  1

• Start model training from previous checkpoint file

  #34 opened 3 years ago by knc6
  0

• cross-validation comparison with ReLU and Swish

  #29 opened 3 years ago by bdecost
  0