Loading examples/final/results.csv +3 −1 Original line number Diff line number Diff line Loading @@ -292,5 +292,7 @@ qm7,stratified,regression,ani,mean-mean_absolute_error,train,23.4727,valid,26.62 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.571358480312554,valid,21.815120836109141,test,21.056820048679469 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.435233484606204,valid,19.731909803329515,test,20.074917427542243 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,21.451370544672457,valid,21.693380190808213,test,21.782669971883504 qm8,random,regression,ani,mean-mean_absolute_error,train,0.12686993003228131,valid,0.1271496692598208,test,0.12731484703418217 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,22.778437613479419,valid,22.394898970044846,test,22.75582527950959 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,20.385637983533723,valid,20.349965291428571,test,20.055300923801067 qm9,random,regression,dtnn,mean-mean_absolute_error,train,12.503386045510618,valid,12.464135646856592,test,12.571625999664471 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,20.421864130683879,valid,20.179004540494045,test,20.403339135565673 examples/qm8ani.pkl→examples/qm8mpnn.pkl +20 −0 Original line number Diff line number Diff line Loading @@ -2,19 +2,19 @@ S'nb_epoch' p1 I50 sS'seed' sS'M' p2 I123 sS'layer_structures' I4 sS'batch_size' p3 (lp4 I159 aI165 aI127 asS'learning_rate' I67 sS'seed' p4 I123 sS'T' p5 F0.0009175238718145939 sS'batch_size' I1 sS'learning_rate' p6 I136 F0.0015427833352380114 s. No newline at end of file Loading
examples/final/results.csv +3 −1 Original line number Diff line number Diff line Loading @@ -292,5 +292,7 @@ qm7,stratified,regression,ani,mean-mean_absolute_error,train,23.4727,valid,26.62 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.571358480312554,valid,21.815120836109141,test,21.056820048679469 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,19.435233484606204,valid,19.731909803329515,test,20.074917427542243 qm9,random,regression,tf_regression,mean-mean_absolute_error,train,21.451370544672457,valid,21.693380190808213,test,21.782669971883504 qm8,random,regression,ani,mean-mean_absolute_error,train,0.12686993003228131,valid,0.1271496692598208,test,0.12731484703418217 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,22.778437613479419,valid,22.394898970044846,test,22.75582527950959 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,20.385637983533723,valid,20.349965291428571,test,20.055300923801067 qm9,random,regression,dtnn,mean-mean_absolute_error,train,12.503386045510618,valid,12.464135646856592,test,12.571625999664471 qm9,random,regression,graphconvreg,mean-mean_absolute_error,train,20.421864130683879,valid,20.179004540494045,test,20.403339135565673
examples/qm8ani.pkl→examples/qm8mpnn.pkl +20 −0 Original line number Diff line number Diff line Loading @@ -2,19 +2,19 @@ S'nb_epoch' p1 I50 sS'seed' sS'M' p2 I123 sS'layer_structures' I4 sS'batch_size' p3 (lp4 I159 aI165 aI127 asS'learning_rate' I67 sS'seed' p4 I123 sS'T' p5 F0.0009175238718145939 sS'batch_size' I1 sS'learning_rate' p6 I136 F0.0015427833352380114 s. No newline at end of file
