Table 2. Zero-shot transfer and fine-tuning performance on the experimental Chemical Education dataset. Top-k structure prediction accuracy (%) is reported for overlap and unseen molecular subsets under different spectral input configurations. External baseline results from prior work²¹ are shown for reference.

Mode	Spectra input	Test set	Top-1	Top-5	Top-10	Top-100
Alberts21 zero-shot baseline	H	Full	20.00	31.58	—	—
	C	Full	48.42	66.32	—	—
Zero-shot	H	Overlap	17.71	34.38	41.67	53.12
		Unseen	21.54	30.77	36.92	45.38
	C	Overlap	57.29	70.83	80.21	88.54
		Unseen	41.54	62.31	68.46	77.69
	C + H	Overlap	32.29	53.12	59.38	67.71
		Unseen	33.08	45.38	49.23	55.38
Fine-tune	H	Unseen	55.38	76.15	80.77	90.00
	C	Unseen	53.08	80.77	84.62	92.31
	C + H	Unseen	66.15	81.54	86.15	90.77