Hyperparameters for all the reported experiments in the results section.

	λ E	λ F	λ D	Learning rate (lr)	lr decay	Cutoff radius [Å]
MD17	1	50	1	1 × 10−3	0.7	5
MD17/CCSD(T)	1	50	1	1 × 10−3	0.7	5
ANI	1	0	0	1 × 10−4	0.7	5
Methane combustiona	1	5	1	1 × 10−3	0.7	5
Methane combustionb	1	5	1	1 × 10−4	0.7	5
Hydrogen combustion	1	20	1	5 × 10−4	0.7	5

^a10% data & 1% data.

^b100% data.