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

Result

polaris/pkis1-kit-wt-mut-r-1_DGLGraphTransformer_MPNNModel

DGLGraphTransformer + MPNNModel

Submitted on: December 08, 2023ID: YsnUNL6uATT1ncU9c943h

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baseline

null model

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Detailed Results

Test set	Target label	Metric	Score
test	KIT	r2	-0.5172553035162037
test	KIT	pearsonr	0.1686976810385631
test	KIT	spearmanr	0.18099803163957132
test	KIT	explained_var	0.00008255824344616247
test	KIT	mean_squared_error	2575.4314979941264
test	KIT	mean_absolute_error	38.14262275564259
test	KIT_(T6701_mutant)	r2	-0.2984838843114892
test	KIT_(T6701_mutant)	pearsonr	0.16916031239194246
test	KIT_(T6701_mutant)	spearmanr	0.16927899686520373
test	KIT_(T6701_mutant)	explained_var	0.0000607143581430325
test	KIT_(T6701_mutant)	mean_squared_error	1396.1116508777732
test	KIT_(T6701_mutant)	mean_absolute_error	23.823749454761373
test	KIT_(V560G_mutant)	r2	-0.4563460060886717
test	KIT_(V560G_mutant)	pearsonr	0.1625880935351576
test	KIT_(V560G_mutant)	spearmanr	0.1328102573930158
test	KIT_(V560G_mutant)	explained_var	0.00003123377712421771
test	KIT_(V560G_mutant)	mean_squared_error	1442.359509976787
test	KIT_(V560G_mutant)	mean_absolute_error	23.594235787008