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

Result

polaris/adme-fang-r-1_DGLGraphTransformer_PNAModel

DGLGraphTransformer + PNAModel

Submitted on: December 08, 2023ID: XxbrLpL1798WojfCFRnad

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baseline

null model

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Detailed Results

Test set	Target label	Metric	Score
test	LOG_HLM_CLint	r2	0.09997190045088888
test	LOG_HLM_CLint	pearsonr	0.3528984794450538
test	LOG_HLM_CLint	spearmanr	0.3501653455722435
test	LOG_HLM_CLint	explained_var	0.10240468230845778
test	LOG_HLM_CLint	mean_squared_error	0.3636852788247209
test	LOG_HLM_CLint	mean_absolute_error	0.49723587738177066
test	LOG_HPPB	r2	-0.9629520649527779
test	LOG_HPPB	pearsonr	0.5963497561359391
test	LOG_HPPB	spearmanr	0.5493848101535842
test	LOG_HPPB	explained_var	0.15071343146454108
test	LOG_HPPB	mean_squared_error	1.3994779573255933
test	LOG_HPPB	mean_absolute_error	1.013119076163241
test	LOG_MDR1-MDCK_ER	r2	0.08688607212079791
test	LOG_MDR1-MDCK_ER	pearsonr	0.3881610936554937
test	LOG_MDR1-MDCK_ER	spearmanr	0.3572260383456582
test	LOG_MDR1-MDCK_ER	explained_var	0.09460191345248448
test	LOG_MDR1-MDCK_ER	mean_squared_error	0.4388624837438729
test	LOG_MDR1-MDCK_ER	mean_absolute_error	0.5505191318562349
test	LOG_RLM_CLint	r2	-0.2459490666100992
test	LOG_RLM_CLint	pearsonr	0.3028680320556819
test	LOG_RLM_CLint	spearmanr	0.3213061793911196
test	LOG_RLM_CLint	explained_var	0.03198577192861407
test	LOG_RLM_CLint	mean_squared_error	0.6803538039257376
test	LOG_RLM_CLint	mean_absolute_error	0.6822777934842023
test	LOG_RPPB	r2	-0.6700356466044575
test	LOG_RPPB	pearsonr	-0.09716657042992331
test	LOG_RPPB	spearmanr	-0.037979094076655055
test	LOG_RPPB	explained_var	-0.01539475718502481
test	LOG_RPPB	mean_squared_error	0.8221206827252359
test	LOG_RPPB	mean_absolute_error	0.7283001445667159
test	LOG_SOLUBILITY	r2	-0.38890644749838565
test	LOG_SOLUBILITY	pearsonr	-0.22480306834034824
test	LOG_SOLUBILITY	spearmanr	-0.06813951931458875
test	LOG_SOLUBILITY	explained_var	-0.38169848757038927
test	LOG_SOLUBILITY	mean_squared_error	0.6461164496324149
test	LOG_SOLUBILITY	mean_absolute_error	0.5847113056441391