Nearest-neighbour baselines for fingerprint prediction from MS/MS spectra under different assumptions
arXiv:2610.02249v1 Announce Type: new Abstract: It has recently been shown that nearest-neighbour retrieval provides a strong baseline for molecular fingerprint prediction from MS/MS spectra, with several variants matching or outperforming current deep learning models (Khoo and Barzilay, 2026; Liu…
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- 2026-10-05 04:00 · arXiv cs.LG
Nearest-neighbour baselines for fingerprint prediction from MS/MS spectra under different assumptions