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ResearchFormerly WizWand

Molecular Energy Prediction on QM9 (test)

385.743Energy (Hartrees)GeoTDM
382.76612402.86006422.954443.04794Apr 5, 2026
Updated 7mo ago

Evaluation results

MethodLinks
GeoTDMSMILES=C#CCCC@HOCC2026.04385.743
GeoTDMSMILES=CCC@HCC(C)C2026.04386.846
GeoTDMSMILES=CCCC@@(CC)OC2026.04387.954
EGInterpolatorSMILES=C#CCCC@HOCC2026.04388.225
GTSMILES=C#CCCC@HOCC2026.04388.299
EGInterpolatorSMILES=CCC@HCC(C)C2026.04389.547
GTSMILES=CCC@HCC(C)C2026.04389.583
EGInterpolatorSMILES=CCCC@@(CC)OC2026.04390.753
GTSMILES=CCCC@@(CC)OC2026.04390.78
GeoTDMSMILES=CCOCCCN1CC12026.04402.751
GeoTDMSMILES=COCCC[C@H]1CN1C2026.04403.101
EGInterpolatorSMILES=CCOCCCN1CC12026.04405.387
EGInterpolatorSMILES=COCCC[C@H]1CN1C2026.04405.463
GTSMILES=COCCC[C@H]1CN1C2026.04405.507
GTSMILES=CCOCCCN1CC12026.04405.525
GeoTDMSMILES=CCO[C@H]1C@@H[C@H]1CO2026.04423.153
GeoTDMSMILES=CCC[C@@H]1C@HC[C@@H]1O2026.04423.323
EGInterpolatorSMILES=CCO[C@H]1C@@H[C@H]1CO2026.04425.326
GTSMILES=CCO[C@H]1C@@H[C@H]1CO2026.04425.364
EGInterpolatorSMILES=CCC[C@@H]1C@HC[C@@H]1O2026.04425.372
GTSMILES=CCC[C@@H]1C@HC[C@@H]1O2026.04425.413
GeoTDMSMILES=CC(CO)(CO)CC#N2026.04438.206
GeoTDMSMILES=COC[C@@]1(CO)N[C@H]1C2026.04439.407
EGInterpolatorSMILES=CC(CO)(CO)CC#N2026.04440.249
GTSMILES=CC(CO)(CO)CC#N2026.04440.287
EGInterpolatorSMILES=COC[C@@]1(CO)N[C@H]1C2026.04441.364
GTSMILES=COC[C@@]1(CO)N[C@H]1C2026.04441.428
GeoTDMSMILES=CC(=O)C@HCCO2026.04458.121
EGInterpolatorSMILES=CC(=O)C@HCCO2026.04460.14
GTSMILES=CC(=O)C@HCCO2026.04460.165