Table 1 Summary of the structure–property relationship data sets from PoLyInfo and QM9 and their classification by use

Use	Database	Property	Number of structures	Number of samples	Max σ of within-polymer fluctuation	Range of temperature
CMD, TL_λ	PoLyInfo	T _g	5917	17,001	30 °C	N/A
CMD, TL_λ	PoLyInfo	T _m	3234	12,374	30 °C	N/A
TL_λ	PoLyInfo	ρ	1516	8613	0.50 g/cm³	10–35 °C
TL_λ	QM9	C _V	133,805	133,885	0.97 cal/molK	25 °C
Post-screening	PoLyInfo	λ	28	322	0.10 W/mK	10–35 °C

For the PoLyInfo data sets, only homopolymers that have linearly connected structures with no additives or fillers were selected: CMD, used for forward modelling in the molecular design calculation; post-screening, used for transfer learning to obtain a screening model of λ; TL_λ, used to obtain pre-trained source models for transfer learning; σ, standard deviation; T_g glass transition temperature, T_m melting temperature

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