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add results of training the different models
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@felipeZ
felipeZ committed Jun 7, 2021
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1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_11k.json
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{"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}}
1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_1k.json
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{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.711, "MPNN": 0.722, "SE3Transformer": 0.797, "gaussian_process": 0.8412166702733251, "decision_tree": 0.7211367686679216, "svm": 0.0}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.517, "MPNN": 0.592, "SE3Transformer": 0.762, "gaussian_process": 0.5962489630980515, "decision_tree": 0.3646764548653135, "svm": 0.10240518471250253}, "Electroaccepting power(w+)": {"Fingerprints": 0.679, "MPNN": 0.592, "SE3Transformer": 0.726, "gaussian_process": 0.7370799340848305, "decision_tree": 0.495014952652215, "svm": 0.41700494776155794}, "Electrodonating power (w-)": {"Fingerprints": 0.702, "MPNN": 0.693, "SE3Transformer": 0.818, "gaussian_process": 0.7548818585525287, "decision_tree": 0.5609448729477148, "svm": 0.19617676925941466}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.618, "MPNN": 0.706, "SE3Transformer": 0.77, "gaussian_process": 0.6565821023468081, "decision_tree": 0.4946289667476801, "svm": 0.0}, "Electronic chemical potential (mu)": {"Fingerprints": 0.612, "MPNN": 0.756, "SE3Transformer": 0.813, "gaussian_process": 0.7225847041435336, "decision_tree": 0.48880766965100575, "svm": 0.0}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.457, "MPNN": 0.643, "SE3Transformer": 0.626, "gaussian_process": 0.6257939604146765, "decision_tree": 0.4217868169769754, "svm": 0.34967133754541485}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.78, "MPNN": 0.746, "SE3Transformer": 0.815, "gaussian_process": 0.8183909283561256, "decision_tree": 0.6516821413061703, "svm": 0.0}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.741, "MPNN": 0.72, "SE3Transformer": 0.768, "gaussian_process": 0.7706197524229759, "decision_tree": 0.5405517616791202, "svm": 0.0}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.518, "MPNN": 0.188, "SE3Transformer": 0.434, "gaussian_process": 0.48066883078905454, "decision_tree": 0.29137398375495677, "svm": 0.5504022510420026}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.476, "MPNN": 0.336, "SE3Transformer": 0.484, "gaussian_process": 0.49244395484631137, "decision_tree": 0.3180365906027506, "svm": 0.5440969519962965}, "Hardness (eta)": {"Fingerprints": 0.598, "MPNN": 0.739, "SE3Transformer": 0.709, "gaussian_process": 0.7524342105309411, "decision_tree": 0.6574776562843229, "svm": 0.7061107280604622}, "Hyperhardness (gamma)": {"Fingerprints": 0.511, "MPNN": 0.442, "SE3Transformer": 0.64, "gaussian_process": 0.687242012569099, "decision_tree": 0.48413157598995327, "svm": 0.5025767217109158}, "Net Electrophilicity": {"Fingerprints": 0.749, "MPNN": 0.754, "SE3Transformer": 0.816, "gaussian_process": 0.7846990352885919, "decision_tree": 0.5656903722623351, "svm": 0.5875989402475233}, "Softness (S)": {"Fingerprints": 0.433, "MPNN": 0.42, "SE3Transformer": 0.627, "gaussian_process": 0.22547248421802324, "decision_tree": 0.30264263880480247, "svm": 0.6938778592768368}}
1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_2k.json
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{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.691, "MPNN": 0.627, "SE3Transformer": 0.697, "gaussian_process": 0.8131283733633851, "decision_tree": 0.710113330961938, "svm": 0.14756049009642308}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.616, "MPNN": 0.678, "SE3Transformer": 0.812, "gaussian_process": 0.7336986729545506, "decision_tree": 0.49507460411000964, "svm": -0.034567701211402437}, "Electroaccepting power(w+)": {"Fingerprints": 0.395, "MPNN": 0.54, "SE3Transformer": 0.636, "gaussian_process": 0.447018385680584, "decision_tree": 0.26725429553018054, "svm": 0.054761261736440935}, "Electrodonating power (w-)": {"Fingerprints": 0.623, "MPNN": 0.517, "SE3Transformer": 0.737, "gaussian_process": 0.6471332149755776, "decision_tree": 0.41692885411704755, "svm": 0.3255956383882905}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.708, "MPNN": 0.826, "SE3Transformer": 0.865, "gaussian_process": 0.7917746619046063, "decision_tree": 0.5706844009220455, "svm": 0.0}, "Electronic chemical potential (mu)": {"Fingerprints": 0.675, "MPNN": 0.596, "SE3Transformer": 0.845, "gaussian_process": 0.7710263471629956, "decision_tree": 0.5784705641164596, "svm": 0.0}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.485, "MPNN": 0.61, "SE3Transformer": 0.782, "gaussian_process": 0.7188381911729541, "decision_tree": 0.5198770141875638, "svm": 0.49885842129301333}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.77, "MPNN": 0.865, "SE3Transformer": 0.838, "gaussian_process": 0.8116265068480703, "decision_tree": 0.6331753426130657, "svm": 0.26554804364341694}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.547, "MPNN": 0.617, "SE3Transformer": 0.644, "gaussian_process": 0.5821299078269279, "decision_tree": 0.4949465696615326, "svm": 0.10794952189071774}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.476, "MPNN": 0.355, "SE3Transformer": 0.566, "gaussian_process": 0.5024384867371327, "decision_tree": 0.33616133348208377, "svm": 0.501326291294102}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.539, "MPNN": 0.313, "SE3Transformer": 0.519, "gaussian_process": 0.5582437883382804, "decision_tree": 0.31727361822116773, "svm": 0.491418177101834}, "Hardness (eta)": {"Fingerprints": 0.631, "MPNN": 0.665, "SE3Transformer": 0.761, "gaussian_process": 0.7917941445912268, "decision_tree": 0.5817924130757112, "svm": 0.5283613222783128}, "Hyperhardness (gamma)": {"Fingerprints": 0.511, "MPNN": 0.434, "SE3Transformer": 0.723, "gaussian_process": 0.6941471207456024, "decision_tree": 0.4778617582781951, "svm": 0.4959625031048285}, "Net Electrophilicity": {"Fingerprints": 0.708, "MPNN": 0.669, "SE3Transformer": 0.685, "gaussian_process": 0.7684853416852836, "decision_tree": 0.39755036768394175, "svm": 0.5072151919188848}, "Softness (S)": {"Fingerprints": 0.306, "MPNN": 0.305, "SE3Transformer": 0.437, "gaussian_process": 0.341806974189694, "decision_tree": 0.13492930920933896, "svm": 0.45756534912935487}}
1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_500.json
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{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.806, "MPNN": 0.682, "SE3Transformer": 0.8, "gaussian_process": 0.8382829383250335, "decision_tree": 0.6856721398947595, "svm": 0.0}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.45, "MPNN": 0.443, "SE3Transformer": 0.789, "gaussian_process": 0.6837023781927147, "decision_tree": 0.4723752241788818, "svm": 0.42610448613113083}, "Electroaccepting power(w+)": {"Fingerprints": 0.746, "MPNN": 0.536, "SE3Transformer": 0.756, "gaussian_process": 0.7858396093772013, "decision_tree": 0.48213282108120853, "svm": 0.07476992560678959}, "Electrodonating power (w-)": {"Fingerprints": 0.69, "MPNN": 0.765, "SE3Transformer": 0.778, "gaussian_process": 0.749530614210217, "decision_tree": 0.4612977378835392, "svm": 0.27516896497938176}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.649, "MPNN": 0.747, "SE3Transformer": 0.803, "gaussian_process": 0.7005947330877631, "decision_tree": 0.5215535391928123, "svm": 0.2723277528201205}, "Electronic chemical potential (mu)": {"Fingerprints": 0.598, "MPNN": 0.626, "SE3Transformer": 0.687, "gaussian_process": 0.7597894018253305, "decision_tree": 0.4997232966823981, "svm": 0.2641208908598222}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.283, "MPNN": 0.487, "SE3Transformer": 0.715, "gaussian_process": 0.6061254193353377, "decision_tree": 0.33003003639271633, "svm": 0.4715175296062554}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.821, "MPNN": 0.731, "SE3Transformer": 0.812, "gaussian_process": 0.8502475068155838, "decision_tree": 0.6264653388603529, "svm": 0.0}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.691, "MPNN": 0.578, "SE3Transformer": 0.703, "gaussian_process": 0.7665642179268765, "decision_tree": 0.5813591191887216, "svm": 0.0}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.336, "MPNN": 0.199, "SE3Transformer": 0.443, "gaussian_process": 0.5328776949792956, "decision_tree": 0.29756180029702906, "svm": 0.5668353408440601}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.444, "MPNN": 0.36, "SE3Transformer": 0.471, "gaussian_process": 0.5721734286292678, "decision_tree": 0.3333249897133277, "svm": 0.4716552726036717}, "Hardness (eta)": {"Fingerprints": 0.627, "MPNN": 0.713, "SE3Transformer": 0.75, "gaussian_process": 0.8097624601807333, "decision_tree": 0.6441046379352996, "svm": 0.6475546581039566}, "Hyperhardness (gamma)": {"Fingerprints": 0.492, "MPNN": 0.552, "SE3Transformer": 0.461, "gaussian_process": 0.615480724857943, "decision_tree": 0.4335223671856869, "svm": 0.566992986330314}, "Net Electrophilicity": {"Fingerprints": 0.777, "MPNN": 0.741, "SE3Transformer": 0.831, "gaussian_process": 0.7428337406362973, "decision_tree": 0.5601672999629038, "svm": 0.6152573598588015}, "Softness (S)": {"Fingerprints": 0.478, "MPNN": 0.369, "SE3Transformer": 0.546, "gaussian_process": 0.4804938584641931, "decision_tree": 0.4352076549987854, "svm": 0.47781358733735335}}
1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_5k.json
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{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.804, "MPNN": 0.735, "SE3Transformer": 0.815, "gaussian_process": 0.8347465950340619, "decision_tree": 0.7788192082056951, "svm": 0.0}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.627, "MPNN": 0.753, "SE3Transformer": 0.808, "gaussian_process": 0.7559123434092632, "decision_tree": 0.5372165431557043, "svm": 0.39207083565800466}, "Electroaccepting power(w+)": {"Fingerprints": 0.538, "MPNN": 0.623, "SE3Transformer": 0.657, "gaussian_process": 0.6675229985126386, "decision_tree": 0.4613787822558731, "svm": 0.19288355173493626}, "Electrodonating power (w-)": {"Fingerprints": 0.766, "MPNN": 0.787, "SE3Transformer": 0.81, "gaussian_process": 0.7901452879697919, "decision_tree": 0.5915884724665293, "svm": 0.4956011348320377}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.804, "MPNN": 0.834, "SE3Transformer": 0.861, "gaussian_process": 0.8166952331090157, "decision_tree": 0.6012132629184361, "svm": 0.6100506629586446}, "Electronic chemical potential (mu)": {"Fingerprints": 0.775, "MPNN": 0.803, "SE3Transformer": 0.849, "gaussian_process": 0.8276201219034099, "decision_tree": 0.6317978053075832, "svm": 0.6111981019343053}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.614, "MPNN": 0.655, "SE3Transformer": 0.719, "gaussian_process": 0.7056765505942635, "decision_tree": 0.5180818225350268, "svm": 0.44950852962780485}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.853, "MPNN": 0.89, "SE3Transformer": 0.898, "gaussian_process": 0.8699903944713118, "decision_tree": 0.7377635090734065, "svm": 0.2933321327316583}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.681, "MPNN": 0.736, "SE3Transformer": 0.74, "gaussian_process": 0.7515159358552652, "decision_tree": 0.5459531507503079, "svm": 0.013895550883921883}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.566, "MPNN": 0.466, "SE3Transformer": 0.576, "gaussian_process": 0.576261983417432, "decision_tree": 0.38125945799445304, "svm": 0.5610757975104848}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.569, "MPNN": 0.472, "SE3Transformer": 0.535, "gaussian_process": 0.6176183713108362, "decision_tree": 0.39102725802933874, "svm": 0.5776268300671029}, "Hardness (eta)": {"Fingerprints": 0.728, "MPNN": 0.735, "SE3Transformer": 0.788, "gaussian_process": 0.7809924142773276, "decision_tree": 0.6852859739911775, "svm": 0.674818439027641}, "Hyperhardness (gamma)": {"Fingerprints": 0.634, "MPNN": 0.61, "SE3Transformer": 0.684, "gaussian_process": 0.6298714015707612, "decision_tree": 0.5093435218161787, "svm": 0.4427933580879662}, "Net Electrophilicity": {"Fingerprints": 0.733, "MPNN": 0.755, "SE3Transformer": 0.767, "gaussian_process": 0.7510699543926674, "decision_tree": 0.5887389954034508, "svm": 0.6000760069115999}, "Softness (S)": {"Fingerprints": 0.281, "MPNN": 0.296, "SE3Transformer": 0.37, "gaussian_process": 0.08632776428490978, "decision_tree": 0.2608443021114831, "svm": 0.4109948667533277}}
1 change: 1 addition & 0 deletions data/Carboxylic_acids/CDFT/training/All_models_7k.json
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{"Dissocation energy (nucleofuge)": {"Fingerprints": 0.773, "MPNN": 0.817, "SE3Transformer": 0.841, "gaussian_process": 0.8587038967163162, "decision_tree": 0.7202950786824688, "svm": -0.034257913708433174}, "Dissociation energy (electrofuge)": {"Fingerprints": 0.727, "MPNN": 0.765, "SE3Transformer": 0.826, "gaussian_process": 0.7747541446296693, "decision_tree": 0.5520372375454548, "svm": 0.43595360348455187}, "Electroaccepting power(w+)": {"Fingerprints": 0.611, "MPNN": 0.706, "SE3Transformer": 0.714, "gaussian_process": 0.6467133061261175, "decision_tree": 0.4730953762283132, "svm": 0.34050215724448335}, "Electrodonating power (w-)": {"Fingerprints": 0.742, "MPNN": 0.578, "SE3Transformer": 0.812, "gaussian_process": 0.7968540129278637, "decision_tree": 0.5710038398035178, "svm": 0.519531007095974}, "Electronegativity (chi=-mu)": {"Fingerprints": 0.785, "MPNN": 0.808, "SE3Transformer": 0.861, "gaussian_process": 0.8213983227830616, "decision_tree": 0.6490976482390387, "svm": 0.5781637341530418}, "Electronic chemical potential (mu)": {"Fingerprints": 0.763, "MPNN": 0.812, "SE3Transformer": 0.871, "gaussian_process": 0.829571511572031, "decision_tree": 0.6389720141515822, "svm": 0.6046693154289295}, "Electronic chemical potential (mu+)": {"Fingerprints": 0.672, "MPNN": 0.649, "SE3Transformer": 0.779, "gaussian_process": 0.7681206319509739, "decision_tree": 0.5462937925282946, "svm": 0.43713094689672677}, "Electronic chemical potential (mu-)": {"Fingerprints": 0.861, "MPNN": 0.887, "SE3Transformer": 0.9, "gaussian_process": 0.8703099847566507, "decision_tree": 0.7513879708830574, "svm": 0.6528537950930869}, "Electrophilicity index (w=omega)": {"Fingerprints": 0.664, "MPNN": 0.662, "SE3Transformer": 0.777, "gaussian_process": 0.7281574853562, "decision_tree": 0.5209512351062658, "svm": 0.39324691724006666}, "Global Dual Descriptor Deltaf+": {"Fingerprints": 0.59, "MPNN": 0.591, "SE3Transformer": 0.539, "gaussian_process": 0.6443622029371011, "decision_tree": 0.4405912617946129, "svm": 0.6105841817918939}, "Global Dual Descriptor Deltaf-": {"Fingerprints": 0.594, "MPNN": 0.486, "SE3Transformer": 0.589, "gaussian_process": 0.6228899539269958, "decision_tree": 0.4480550873307809, "svm": 0.5977561384687462}, "Hardness (eta)": {"Fingerprints": 0.763, "MPNN": 0.795, "SE3Transformer": 0.826, "gaussian_process": 0.8059957145201366, "decision_tree": 0.6637827196680539, "svm": 0.6815936542095293}, "Hyperhardness (gamma)": {"Fingerprints": 0.687, "MPNN": 0.631, "SE3Transformer": 0.698, "gaussian_process": 0.7085171644383198, "decision_tree": 0.4832447777723112, "svm": 0.47532140870051653}, "Net Electrophilicity": {"Fingerprints": 0.704, "MPNN": 0.715, "SE3Transformer": 0.735, "gaussian_process": 0.6892873447901954, "decision_tree": 0.5673610653708098, "svm": 0.5861074815011948}, "Softness (S)": {"Fingerprints": 0.433, "MPNN": 0.331, "SE3Transformer": 0.436, "gaussian_process": 0.3619498623014845, "decision_tree": 0.23117128241165533, "svm": 0.4470773978250894}}

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