Table 1. Absolute Error Values on the N = 1 Test Set for All of the Machine Learning Models (in kcal/mol).

	|ΔT|
model	mean	std	max	mean	std	max
KRR, ref  25	0.15	0.24	3.2	–	–	–
KRR, this work	0.163	0.29	4.6	29313.2	345.5	30610.9
ext KRR	0.004	0.02	0.6	3.4	4.3	50.7
CNN	0.044	0.10	2.3	31.5	25.0	370.1
ResNet	0.015	0.02	0.3	10.1	7.0	110.7