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version 0.5.0
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@felipeZ felipeZ released this 04 May 13:08
· 108 commits to main since this release
v.0.5.0
7ab158d

Changed

  • Fix graph neural network implementation (#59)
  • Rename the graph neural network to MPNN (message passing NN)

New

  • Interface to se3-transformer (#57)
  • Calculate a guess to the molecular coordinates using a force field optimization
  • Add bond distance as a feature for the GNN using the optimized geometries (#59)
  • Add early stopping functionality
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