ToyMix Baseline

From the paper to be released soon. Below, you can see the baselines for the ToyMix dataset, a multitasking dataset comprising of QM9, Zinc12k and Tox21. The datasets and their splits are available on this link.

One can observe that the smaller datasets (Zinc12k and Tox21) beneficiate from adding another unrelated task (QM9), where the labels are computed from DFT simulations.

Dataset	Model	MAE ↓	Pearson ↑	R² ↑	MAE ↓	Pearson ↑	R² ↑
		Single-Task Model			Multi-Task Model
QM9	GCN	0.102 ± 0.0003	0.958 ± 0.0007	0.920 ± 0.002	0.119 ± 0.01	0.955 ± 0.001	0.915 ± 0.001
	GIN	0.0976 ± 0.0006	0.959 ± 0.0002	0.922 ± 0.0004	0.117 ± 0.01	0.950 ± 0.002	0.908 ± 0.003
	GINE	0.0959 ± 0.0002	0.955 ± 0.002	0.918 ± 0.004	0.102 ± 0.01	0.956 ± 0.0009	0.918 ± 0.002
Zinc12k	GCN	0.348 ± 0.02	0.941 ± 0.002	0.863 ± 0.01	0.226 ± 0.004	0.973 ± 0.0005	0.940 ± 0.003
	GIN	0.303 ± 0.007	0.950 ± 0.003	0.889 ± 0.003	0.189 ± 0.004	0.978 ± 0.006	0.953 ± 0.002
	GINE	0.266 ± 0.02	0.961 ± 0.003	0.915 ± 0.01	0.147 ± 0.009	0.987 ± 0.001	0.971 ± 0.003

		BCE ↓	AUROC ↑	AP ↑	BCE ↓	AUROC ↑	AP ↑
		Single-Task Model			Multi-Task Model
Tox21	GCN	0.202 ± 0.005	0.773 ± 0.006	0.334 ± 0.03	0.176 ± 0.001	0.850 ± 0.006	0.446 ± 0.01
	GIN	0.200 ± 0.002	0.789 ± 0.009	0.350 ± 0.01	0.176 ± 0.001	0.841 ± 0.005	0.454 ± 0.009
	GINE	0.201 ± 0.007	0.783 ± 0.007	0.345 ± 0.02	0.177 ± 0.0008	0.836 ± 0.004	0.455 ± 0.008