Tinkergpu:ML

Data

• Total Energies (ANI-1 Data): https://www.nature.com/articles/sdata2017193
• Interaction Energies: https://www.nature.com/articles/s41597-021-00833-x

Network Arch

• ANI:
  • ANI-1: https://pubs.rsc.org/en/content/articlelanding/2017/SC/C6SC05720A
  • TorchANI: https://pubs.acs.org/doi/10.1021/acs.jcim.0c00451
  • ANI-2x: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00121