ASAP Discovery x OpenADMET CompetitionTake part in the first prospective benchmark on Polaris.

Result

polaris/adme-fang-r-1_DGLGraphTransformer_AttentiveFPModel

DGLGraphTransformer + AttentiveFPModel

Submitted on: December 08, 2023,ID: J841QZDqT450ioVDZGfyx

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baseline

null model

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Related benchmark

Detailed Results

Test set	Target label	Metric	Score
test	LOG_HLM_CLint	r2	0.05558058294599433
test	LOG_HLM_CLint	pearsonr	0.3419601573454825
test	LOG_HLM_CLint	spearmanr	0.33035451847532854
test	LOG_HLM_CLint	explained_var	0.10580450066535729
test	LOG_HLM_CLint	mean_squared_error	0.3816230173156105
test	LOG_HLM_CLint	mean_absolute_error	0.5061975530257634
test	LOG_HPPB	r2	-0.08112115724967728
test	LOG_HPPB	pearsonr	-0.44636130547894776
test	LOG_HPPB	spearmanr	-0.5041166859222492
test	LOG_HPPB	explained_var	-0.07037794212078219
test	LOG_HPPB	mean_squared_error	0.770780527850362
test	LOG_HPPB	mean_absolute_error	0.6943233803555264
test	LOG_MDR1-MDCK_ER	r2	0.10622693646145254
test	LOG_MDR1-MDCK_ER	pearsonr	0.5392099094061431
test	LOG_MDR1-MDCK_ER	spearmanr	0.5309150199036653
test	LOG_MDR1-MDCK_ER	explained_var	0.11972462127981676
test	LOG_MDR1-MDCK_ER	mean_squared_error	0.42956684219998886
test	LOG_MDR1-MDCK_ER	mean_absolute_error	0.574585608149028
test	LOG_RLM_CLint	r2	-0.00038418181113342165
test	LOG_RLM_CLint	pearsonr	0.3148065388181969
test	LOG_RLM_CLint	spearmanr	0.30428823496654217
test	LOG_RLM_CLint	explained_var	0.09468401919638114
test	LOG_RLM_CLint	mean_squared_error	0.5462624450083797
test	LOG_RLM_CLint	mean_absolute_error	0.6170352824683324
test	LOG_RPPB	r2	-0.11198420311599522
test	LOG_RPPB	pearsonr	-0.5698559758505699
test	LOG_RPPB	spearmanr	-0.5475609756097561
test	LOG_RPPB	explained_var	-0.10884228304432786
test	LOG_RPPB	mean_squared_error	0.5474046102573529
test	LOG_RPPB	mean_absolute_error	0.6199318779490892
test	LOG_SOLUBILITY	r2	-0.09861330499919263
test	LOG_SOLUBILITY	pearsonr	-0.14837782007532793
test	LOG_SOLUBILITY	spearmanr	-0.002923698676360662
test	LOG_SOLUBILITY	explained_var	-0.06607751869906098
test	LOG_SOLUBILITY	mean_squared_error	0.5110726711820789
test	LOG_SOLUBILITY	mean_absolute_error	0.5879613458149459