hypers.py

HYPERS = {
   "cyclo" : ['laplacian', 0.005, 1e-10],
   "cyclo_xtb" : ['laplacian', 0.01, 1e-10],
   "cyclo_no_h_atoms" : ['laplacian', 0.005, 1e-10],
   "cyclo_xtb_no_h_atoms" : ['laplacian', 0.01, 1e-10],
   "cyclo_no_h_total" : ['laplacian', 0.005, 1e-10],
   "cyclo_xtb_no_h_total" : ['laplacian', 0.01, 0.0001],
   "gdb" : ['laplacian', 0.01, 1e-10],
   "gdb_xtb" : ['laplacian', 0.01, 0.0001],
   "gdb_no_h_atoms" : ['laplacian', 0.01, 1e-10],
   "gdb_xtb_no_h_atoms" : ['laplacian', 0.01, 0.0001],
   "gdb_no_h_total" : ['laplacian', 0.01, 0.0001],
   "gdb_xtb_no_h_total" : ['laplacian', 0.01, 0.0001],
   "proparg" : ['rbf', 0.1, 0.0001],
   "proparg_xtb" : ['laplacian', 0.005, 1e-10],
   "proparg_no_h_atoms" : ['rbf', 0.1, 0.0001],
   "proparg_xtb_no_h_atoms" : ['laplacian', 0.005, 1e-10],
   "proparg_no_h_total" : ['rbf', 0.1, 0.0001],
   "proparg_xtb_no_h_total" : ['laplacian', 0.005, 0.0001],
}