no code implementations • 2 Apr 2024 • Adamo Young, Fei Wang, David Wishart, Bo wang, Hannes Röst, Russ Greiner
The process of identifying a compound from its mass spectrum is a critical step in the analysis of complex mixtures.
1 code implementation • 10 Aug 2023 • Jun Ma, Yao Zhang, Song Gu, Cheng Ge, Shihao Ma, Adamo Young, Cheng Zhu, Kangkang Meng, Xin Yang, Ziyan Huang, Fan Zhang, Wentao Liu, YuanKe Pan, Shoujin Huang, Jiacheng Wang, Mingze Sun, Weixin Xu, Dengqiang Jia, Jae Won Choi, Natália Alves, Bram de Wilde, Gregor Koehler, Yajun Wu, Manuel Wiesenfarth, Qiongjie Zhu, Guoqiang Dong, Jian He, the FLARE Challenge Consortium, Bo wang
The best-performing algorithms successfully generalized to holdout external validation sets, achieving a median DSC of 89. 5\%, 90. 9\%, and 88. 3\% on North American, European, and Asian cohorts, respectively.
1 code implementation • 31 Mar 2022 • Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew White, Adamo Young, Rose Yu, Alán Aspuru-Guzik
We hope that these proposals will inspire several follow-up works exploiting the full potential of molecular string representations for the future of AI in chemistry and materials science.
2 code implementations • 8 Nov 2021 • Adamo Young, Bo wang, Hannes Röst
MassFormer outperforms competing approaches for spectrum prediction on multiple datasets, and is able to recover prior knowledge about the effect of collision energy on the spectrum.