Elucidating structures from spectra using multimodal embeddings and discrete optimization

Representations of NMR spectra contrasted against molecular graph representations. Contrastive learning used for learned database look-up -- nice!

P: chemrxiv.org/engage/chemr...

Our multimodal follow-up to ChemBench. Our team went to the lab to create images to challenge leading vision language models.

Check the paper arxiv.org/abs/2411.16955 to learn more.

Chemists often combine many different techniques to elucidate structures.

Adrian has been building a system that mimics this using models and genetic algorithms.