Repositories list

• AIMNet2

  Public
  Python

  •

  MIT License

  •23•81•3•4•Updated Sep 11, 2024Sep 11, 2024

• Auto3D_pkg

  Public
  Auto3D generates low-energy conformers from SMILES/SDF

  Python

  •

  MIT License

  •33•148•9•2•Updated Aug 13, 2024Aug 13, 2024

• Discovery_COS_wML

  Public
  data for paper "Discovery of Crystallizable Organic Semiconductors with Machine Learning"

  Python

  •0•0•0•0•Updated Aug 9, 2024Aug 9, 2024

• CELO

  Public
  Python

  •0•3•0•0•Updated Jul 20, 2024Jul 20, 2024

• amide_reaction_data

  Public
  Python

  •1•4•0•0•Updated May 22, 2024May 22, 2024

• qu-tutorial

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Apr 26, 2024Apr 26, 2024

• aimnet-model-zoo

  Public
  aimnet-model-zoo

  MIT License

  •0•1•0•0•Updated Apr 23, 2024Apr 23, 2024

• pKa-ANI

  Public
  Accurate prediction of protein pKa with representation learning

  Python

  •

  Other

  •10•40•2•0•Updated Mar 18, 2024Mar 18, 2024

• aimnetnse

  Public
  AIMNet-NSE model

  Python

  •10•42•2•1•Updated Dec 17, 2023Dec 17, 2023

• Auto3D_pkg_fork

  Public
  Auto3D generates low-energy conformers from SMILES/SDF

  Python

  •

  MIT License

  •33•0•0•0•Updated Sep 14, 2023Sep 14, 2023

• DRACON

  Public
  Jupyter Notebook

  •

  Apache License 2.0

  •4•15•0•2•Updated Jul 6, 2023Jul 6, 2023

• Australian_tutorial

  Public
  Jupyter Notebook

  •0•0•0•0•Updated Nov 7, 2022Nov 7, 2022

• rl_experiments

  Public
  Python

  •4•7•1•0•Updated Jan 11, 2022Jan 11, 2022

• utils

  Public
  Python

  •0•0•0•0•Updated May 12, 2020May 12, 2020