divelab/AIRS

Issues

• how to transform molecules in QH9 dataset into SMILES

  #25 opened 3 months ago by Maximilian1794
  2

• QH9: Reproducing Hamiltonians with PySCF gives 2[μHa] error.

  #11 opened a year ago by AlexanderMath
  4

• coformer代码运行不起来

  #21 opened 5 months ago by qwertyuiopasdfghjklzxcn
  1

• Track ordering of training data in QHNet

  #24 opened 4 months ago by 19227sh
  1

• A minor issue on the implementation of QHNet

  #23 opened 5 months ago by TongWang-AI4S
  2

• GMTNet: training on elastic and piezoelectric tensors

  #22 opened 5 months ago by z4-qqq
  1

• Trained weights Latent diffusion for protein structure generation

  #7 opened a year ago by kilianFatras
  2

• Potential bug for the orbital-mask calculating in QH9 dataset

  #20 opened 6 months ago by Franklalalala
  2

• wrong convention for PySCF format data

  #19 opened 7 months ago by Franklalalala
  1

• Request for Dataset Division Files: Following Your Methodology

  #18 opened 9 months ago by TheBestOrNothing-gwh
  1

• Jarvis version update

  #17 opened a year ago by TheCutestCat
  1

• SMILES of QH9 entries

  #16 opened a year ago by Obs01ete
  2

• A question about irreps in QHNet

  #15 opened a year ago by Mo-Chen21
  1

• QH9: Hamiltonians for the same molecule are very similar.

  #10 opened a year ago by AlexanderMath
  3

• How can I train protein_autoencoder/main.py using multiple GPUs?

  #12 opened a year ago by SunwooHong
  2

• nothing

  #14 opened a year ago by justSOZ
  0

• How can I get the score_norm.txt for a new dataset in the SyMat

  #13 opened a year ago by PAIplus
  0

• the training loss of QHNet did not drop

  #8 opened a year ago by EperLuo
  4

• PotNet enviroment set up

  #6 opened 2 years ago by hongshuh
  8

• Strange Results

  #1 opened 2 years ago by ZJoYuan
  0