iGRASP: A Modular Platform for Improved, Graph-Based Spectra Prediction

Nick Wierich, Philipp M. Pflüger, Frank Glorius

Published: 25 Mar 2026, Last Modified: 16 Jun 2026AI4X-AC 2026 PosterEveryoneRevisionsBibTeXCC BY 4.0
Submission Type: I want my submission to be considered for both oral and poster presentation.
Keywords: mass spectra, machine learning, chemistry, artificial intelligence, organic chemistry
TL;DR: Using our custom framework, we developed the currently best model for mass spectra prediction.
Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.
PDF: pdf
Submission Number: 198