分子结构生成器(MSGo)
Search documents
南京大学最新Nature子刊:韦斯团队开发基于AI的分子结构生成器,应对多氟化合物危机
生物世界· 2025-11-15 01:06
Core Viewpoint - Exposomics is a discipline that studies all environmental exposure factors throughout an individual's life and their association with health, aiming to understand how external exposures influence disease occurrence, complementing genomics and metabolomics [2] Group 1: Research Development - The core challenge in exposomics is converting mass spectrometry data into chemical structures, complicating the tracking of millions of chemical substances in humans and the environment [3][6] - A research team from Nanjing University developed a Molecular Structure Generator (MSGo) that can directly generate chemical structures from mass spectrometry data, discovering unknown perfluorinated compounds in the exposome [6][7] Group 2: Methodology and Performance - MSGo utilizes a Transformer neural network trained on virtual spectral data, achieving a 48% correct identification rate of structures in the validation set and outperforming expert levels in detecting novel perfluorinated compounds in wastewater samples [6][7] - The application of probability-guided masking techniques on virtual spectral data is key to enhancing the performance of MSGo [6]