Guidelines for Method ComparisonRead the first pre-print from the Small Molecule Steering Committee

Result

polaris/adme-fang-r-1_DGLGraphTransformer_GATModel

DGLGraphTransformer + GATModel

Submitted on: December 08, 2023ID: NEpJAaXbPhpdo4FiM71Lh

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baseline

null model

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Detailed Results

Test set	Target label	Metric	Score
test	LOG_HLM_CLint	r2	0.14401739278657533
test	LOG_HLM_CLint	pearsonr	0.4195478442053596
test	LOG_HLM_CLint	spearmanr	0.40790781115878577
test	LOG_HLM_CLint	explained_var	0.17395220252454136
test	LOG_HLM_CLint	mean_squared_error	0.3458872821076171
test	LOG_HLM_CLint	mean_absolute_error	0.4976435823612876
test	LOG_HPPB	r2	0.3497711632470205
test	LOG_HPPB	pearsonr	0.6163059749497926
test	LOG_HPPB	spearmanr	0.641709581235748
test	LOG_HPPB	explained_var	0.35305404044894784
test	LOG_HPPB	mean_squared_error	0.4635777615258005
test	LOG_HPPB	mean_absolute_error	0.5505455023506662
test	LOG_MDR1-MDCK_ER	r2	0.24841088091794739
test	LOG_MDR1-MDCK_ER	pearsonr	0.5474040322590623
test	LOG_MDR1-MDCK_ER	spearmanr	0.5390098502852663
test	LOG_MDR1-MDCK_ER	explained_var	0.29781173443492803
test	LOG_MDR1-MDCK_ER	mean_squared_error	0.36123013512817087
test	LOG_MDR1-MDCK_ER	mean_absolute_error	0.46973982368692496
test	LOG_RLM_CLint	r2	0.13264242083430944
test	LOG_RLM_CLint	pearsonr	0.4374977249549388
test	LOG_RLM_CLint	spearmanr	0.43336479219752877
test	LOG_RLM_CLint	explained_var	0.13277896316008142
test	LOG_RLM_CLint	mean_squared_error	0.4736229145824808
test	LOG_RLM_CLint	mean_absolute_error	0.5762838811225096
test	LOG_RPPB	r2	0.3016284341189682
test	LOG_RPPB	pearsonr	0.6425953004395243
test	LOG_RPPB	spearmanr	0.6017421602787458
test	LOG_RPPB	explained_var	0.39886267441713186
test	LOG_RPPB	mean_squared_error	0.34379248712766575
test	LOG_RPPB	mean_absolute_error	0.47494655939025143
test	LOG_SOLUBILITY	r2	0.02702895649220305
test	LOG_SOLUBILITY	pearsonr	0.19503226578173447
test	LOG_SOLUBILITY	spearmanr	0.28617520318065476
test	LOG_SOLUBILITY	explained_var	0.033039273326183616
test	LOG_SOLUBILITY	mean_squared_error	0.45262414711854404
test	LOG_SOLUBILITY	mean_absolute_error	0.4788248784089314