-
Notifications
You must be signed in to change notification settings - Fork 1
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
update the gaussian process valuess for 11k CDFT
- Loading branch information
Showing
1 changed file
with
122 additions
and
1 deletion.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1 +1,122 @@ | ||
{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.846, "MPNN": 0.695, "SE3Transformer": 0.874, "decision_tree": 0.7115850836178357, "svm": 0.009705398533439862}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.746, "MPNN": 0.804, "SE3Transformer": 0.827, "decision_tree": 0.6014381907844768, "svm": 0.46168402623030086}, "Electroaccepting power(w+)": {"Fingerprints": 0.633, "MPNN": 0.733, "SE3Transformer": 0.659, "decision_tree": 0.452788602925417, "svm": 0.3605213669460667}, "Electrodonating power (w-)": {"Fingerprints": 0.787, "MPNN": 0.808, "SE3Transformer": 0.845, "decision_tree": 0.5966975845441461, "svm": 0.5033490488116633}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.809, "MPNN": 0.833, "SE3Transformer": 0.885, "decision_tree": 0.6620615254354891, "svm": 0.5935467416102995}, "Electronic chemical potential (mu)": {"Fingerprints": 0.809, "MPNN": 0.827, "SE3Transformer": 0.884, "decision_tree": 0.6623477490302653, "svm": 0.6251460229152294}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.721, "MPNN": 0.771, "SE3Transformer": 0.766, "decision_tree": 0.5532448452040571, "svm": 0.4490853188504774}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.862, "MPNN": 0.864, "SE3Transformer": 0.909, "decision_tree": 0.7567104984634807, "svm": 0.6161057596436202}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.717, "MPNN": 0.762, "SE3Transformer": 0.792, "decision_tree": 0.5810798459534868, "svm": 0.4083906481002308}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.594, "MPNN": 0.598, "SE3Transformer": 0.612, "decision_tree": 0.4386271617850512, "svm": 0.6222347205250328}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.589, "MPNN": 0.481, "SE3Transformer": 0.603, "decision_tree": 0.4478791224429132, "svm": 0.626795118758465}, "Hardness (eta)": {"Fingerprints": 0.8, "MPNN": 0.61, "SE3Transformer": 0.835, "decision_tree": 0.6793018680661844, "svm": 0.6857986485785769}, "Hyperhardness (gamma)": {"Fingerprints": 0.666, "MPNN": 0.687, "SE3Transformer": 0.699, "decision_tree": 0.5498528749247587, "svm": 0.49219687011034435}, "Net Electrophilicity": {"Fingerprints": 0.725, "MPNN": 0.745, "SE3Transformer": 0.801, "decision_tree": 0.5560592343874136, "svm": 0.6233374397182113}, "Softness (S)": {"Fingerprints": 0.405, "MPNN": 0.501, "SE3Transformer": 0.444, "decision_tree": 0.21916871543799007, "svm": 0.47379610183096943}} | ||
{ | ||
"Dissocation energy (nucleofuge)": { | ||
"Fingerprints": 0.846, | ||
"MPNN": 0.695, | ||
"SE3Transformer": 0.874, | ||
"decision_tree": 0.7115850836178357, | ||
"svm": 0.009705398533439862, | ||
"gaussian_process": 0.8746727100026503 | ||
}, | ||
"Dissociation energy (electrofuge)": { | ||
"Fingerprints": 0.746, | ||
"MPNN": 0.804, | ||
"SE3Transformer": 0.827, | ||
"decision_tree": 0.6014381907844768, | ||
"svm": 0.46168402623030086, | ||
"gaussian_process": 0.793870859753855 | ||
}, | ||
"Electroaccepting power(w+)": { | ||
"Fingerprints": 0.633, | ||
"MPNN": 0.733, | ||
"SE3Transformer": 0.659, | ||
"decision_tree": 0.452788602925417, | ||
"svm": 0.3605213669460667, | ||
"gaussian_process": 0.6422297993872607 | ||
}, | ||
"Electrodonating power (w-)": { | ||
"Fingerprints": 0.787, | ||
"MPNN": 0.808, | ||
"SE3Transformer": 0.845, | ||
"decision_tree": 0.5966975845441461, | ||
"svm": 0.5033490488116633, | ||
"gaussian_process": 0.8301521431707917 | ||
}, | ||
"Electronegativity (chi=-mu)": { | ||
"Fingerprints": 0.809, | ||
"MPNN": 0.833, | ||
"SE3Transformer": 0.885, | ||
"decision_tree": 0.6620615254354891, | ||
"svm": 0.5935467416102995, | ||
"gaussian_process": 0.8302641053492038 | ||
}, | ||
"Electronic chemical potential (mu)": { | ||
"Fingerprints": 0.809, | ||
"MPNN": 0.827, | ||
"SE3Transformer": 0.884, | ||
"decision_tree": 0.6623477490302653, | ||
"svm": 0.6251460229152294, | ||
"gaussian_process": 0.8389427615034881 | ||
}, | ||
"Electronic chemical potential (mu+)": { | ||
"Fingerprints": 0.721, | ||
"MPNN": 0.771, | ||
"SE3Transformer": 0.766, | ||
"decision_tree": 0.5532448452040571, | ||
"svm": 0.4490853188504774, | ||
"gaussian_process": 0.7480396351666049 | ||
}, | ||
"Electronic chemical potential (mu-)": { | ||
"Fingerprints": 0.862, | ||
"MPNN": 0.864, | ||
"SE3Transformer": 0.909, | ||
"decision_tree": 0.7567104984634807, | ||
"svm": 0.6161057596436202, | ||
"gaussian_process": 0.8784372475473443 | ||
}, | ||
"Electrophilicity index (w=omega)": { | ||
"Fingerprints": 0.717, | ||
"MPNN": 0.762, | ||
"SE3Transformer": 0.792, | ||
"decision_tree": 0.5810798459534868, | ||
"svm": 0.4083906481002308, | ||
"gaussian_process": 0.7663468996104875 | ||
}, | ||
"Global Dual Descriptor Deltaf+": { | ||
"Fingerprints": 0.594, | ||
"MPNN": 0.598, | ||
"SE3Transformer": 0.612, | ||
"decision_tree": 0.4386271617850512, | ||
"svm": 0.6222347205250328, | ||
"gaussian_process": 0.6348289774955459 | ||
}, | ||
"Global Dual Descriptor Deltaf-": { | ||
"Fingerprints": 0.589, | ||
"MPNN": 0.481, | ||
"SE3Transformer": 0.603, | ||
"decision_tree": 0.4478791224429132, | ||
"svm": 0.626795118758465, | ||
"gaussian_process": 0.6515571817275504 | ||
}, | ||
"Hardness (eta)": { | ||
"Fingerprints": 0.8, | ||
"MPNN": 0.61, | ||
"SE3Transformer": 0.835, | ||
"decision_tree": 0.6793018680661844, | ||
"svm": 0.6857986485785769, | ||
"gaussian_process": 0.8111989920785992 | ||
}, | ||
"Hyperhardness (gamma)": { | ||
"Fingerprints": 0.666, | ||
"MPNN": 0.687, | ||
"SE3Transformer": 0.699, | ||
"decision_tree": 0.5498528749247587, | ||
"svm": 0.49219687011034435, | ||
"gaussian_process": 0.6877759157194129 | ||
}, | ||
"Net Electrophilicity": { | ||
"Fingerprints": 0.725, | ||
"MPNN": 0.745, | ||
"SE3Transformer": 0.801, | ||
"decision_tree": 0.5560592343874136, | ||
"svm": 0.6233374397182113, | ||
"gaussian_process": 0.7374421002474801 | ||
}, | ||
"Softness (S)": { | ||
"Fingerprints": 0.405, | ||
"MPNN": 0.501, | ||
"SE3Transformer": 0.444, | ||
"decision_tree": 0.21916871543799007, | ||
"svm": 0.47379610183096943, | ||
"gaussian_process": 0.1654384580249477 | ||
} | ||
} |