ωB97X-D3 results. Results for TSNet and TS-shared when trained upon the ωB97X-D3 isomerization dataset. Loss values are coordinate angstroms (Å) unless otherwise stated, while distance error values are Euclidean distance Å. Both TSNet and TSNet-shared perform well on the ωB97X-D3 dataset compared to the graph NN developed by Pattanaik et al.

Model	Train		Validation		Test
	Mean loss	Mean distance error	Mean loss	Mean distance error	Mean loss	Mean distance error
TSNet	0.1961	0.2130	0.2099	0.2236	0.2090	0.2236
TSNet-shared	0.1972	0.2131	0.2103	0.2238	0.2098	0.2238