De novo molecular structure elucidation from mass spectra via flow matching
質量スペクトルから分子構造を直接推定する新しい生成モデル「MSFlow」を開発し、従来の手法と比較して最大 14 倍の精度向上を実現したことを報告する論文です。
Ghaith Mqawass (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Tuan Le (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany), Fabian Theis (TUM School of Life Sciences Weihenstephan, Technical University of Munich, Germany, TUM School of Computation, Information and Technology, Technical University of Munich, Germany, Institute of Computational Biology, Helmholtz Center Munich, Germany), Djork-Arné Clevert (Machine Learning and Computational Sciences, Pfizer Research & Development, Berlin, Germany)2026-03-13🤖 cs.LG