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MagNET

chemistry
nmr
chemical-shift-prediction
molecular-property-prediction
equiformer
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  1. .gitattributes +1 -0
  2. data/applications/applications.hdf5 +3 -0
  3. data/applications/mnova_spectra/dihydrotanshinone_I_benzene.mnova +3 -0
  4. data/applications/mnova_spectra/dihydrotanshinone_I_chloroform.mnova +3 -0
  5. data/applications/mnova_spectra/dihydrotanshinone_I_methanol.mnova +3 -0
  6. data/applications/mnova_spectra/flavone_benzene.mnova +3 -0
  7. data/applications/mnova_spectra/flavone_chloroform.mnova +3 -0
  8. data/applications/mnova_spectra/peptide_methanol.mnova +3 -0
  9. data/applications/mnova_spectra/peptide_water.mnova +3 -0
  10. data/applications/mnova_spectra/prednisone_chloroform.mnova +3 -0
  11. data/applications/mnova_spectra/prednisone_methanol.mnova +3 -0
  12. data/applications/mnova_spectra/vomicine_benzene.mnova +3 -0
  13. data/applications/mnova_spectra/vomicine_chloroform.mnova +3 -0
  14. data/applications/mnova_spectra/vomicine_methanol.mnova +3 -0
  15. data/dft8k/dft8k.hdf5 +3 -0
  16. data/gdb_qcd/gdb_qcd.hdf5 +3 -0
  17. data/magnet_test_predictions/magnet_test_predictions.hdf5 +3 -0
  18. data/ns372/ct1c00919_si_002.xlsx +3 -0
  19. data/sigma-concentrate/sigma-concentrate.hdf5 +3 -0
  20. data/sigma-pepper/sigma-pepper.hdf5 +3 -0
  21. data/sigma-shake/sigma-shake.hdf5 +3 -0
  22. data/supertestset_magnet_x/supertestset_magnet_x.hdf5 +3 -0
  23. model_checkpoints/MagNET-PCM/MagNET-PCM-withPCM_13C.ckpt +3 -0
  24. model_checkpoints/MagNET-PCM/MagNET-PCM-withPCM_1H.ckpt +3 -0
  25. model_checkpoints/MagNET-PCM/MagNET-PCM-withoutPCM_13C.ckpt +3 -0
  26. model_checkpoints/MagNET-PCM/MagNET-PCM-withoutPCM_1H.ckpt +3 -0
  27. model_checkpoints/MagNET-Zero/MagNET-Zero_13C.ckpt +3 -0
  28. model_checkpoints/MagNET-Zero/MagNET-Zero_1H.ckpt +3 -0
  29. model_checkpoints/MagNET-x/MagNET-x-benzene_13C.ckpt +3 -0
  30. model_checkpoints/MagNET-x/MagNET-x-benzene_1H.ckpt +3 -0
  31. model_checkpoints/MagNET-x/MagNET-x-chloroform_13C.ckpt +3 -0
  32. model_checkpoints/MagNET-x/MagNET-x-chloroform_1H.ckpt +3 -0
  33. model_checkpoints/MagNET-x/MagNET-x-methanol_13C.ckpt +3 -0
  34. model_checkpoints/MagNET-x/MagNET-x-methanol_1H.ckpt +3 -0
  35. model_checkpoints/MagNET-x/MagNET-x-water_13C.ckpt +3 -0
  36. model_checkpoints/MagNET-x/MagNET-x-water_1H.ckpt +3 -0
  37. model_checkpoints/MagNET/MagNET_13C.ckpt +3 -0
  38. model_checkpoints/MagNET/MagNET_1H.ckpt +3 -0
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