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

Result

polaris/pkis1-ret-wt-mut-r-1_DGLGraphTransformer_GATModel

DGLGraphTransformer + GATModel

Submitted on: December 08, 2023ID: VUaw4SAv09wAf4FtQo7Fb

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baseline

null model

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Detailed Results

Test set	Target label	Metric	Score
test	RET	r2	-0.39224802673827397
test	RET	pearsonr	0.09222848879153868
test	RET	spearmanr	0.014520368579631836
test	RET	explained_var	0.007310086635006874
test	RET	mean_squared_error	1093.1550099553829
test	RET	mean_absolute_error	20.621364678326778
test	RET_(V804L_mutant)	r2	-0.5734699556941851
test	RET_(V804L_mutant)	pearsonr	0.07420266545748155
test	RET_(V804L_mutant)	spearmanr	0.09876977496831668
test	RET_(V804L_mutant)	explained_var	0.0032293574805578595
test	RET_(V804L_mutant)	mean_squared_error	1103.0651339554545
test	RET_(V804L_mutant)	mean_absolute_error	20.56247014118643
test	RET_(Y791F_mutant)	r2	-0.5456328444737639
test	RET_(Y791F_mutant)	pearsonr	0.08369000837156779
test	RET_(Y791F_mutant)	spearmanr	0.010875566130509566
test	RET_(Y791F_mutant)	explained_var	0.005615716928311532
test	RET_(Y791F_mutant)	mean_squared_error	1077.3260819843358
test	RET_(Y791F_mutant)	mean_absolute_error	22.081914638294897