A
Andrew Palmer
Researcher at University of Birmingham
Publications - 33
Citations - 2203
Andrew Palmer is an academic researcher from University of Birmingham. The author has contributed to research in topics: Mass spectrometry imaging & Graph (abstract data type). The author has an hindex of 17, co-authored 33 publications receiving 1203 citations. Previous affiliations of Andrew Palmer include Bosch & Heidelberg University.
Papers
More filters
Journal ArticleDOI
Analyzing Learned Molecular Representations for Property Prediction.
Kevin Yang,Kyle Swanson,Wengong Jin,Connor W. Coley,Philipp Eiden,Hua Gao,Angel Guzman-Perez,Timothy Hopper,Brian Kelley,Miriam Mathea,Andrew Palmer,Volker Settels,Tommi S. Jaakkola,Klavs F. Jensen,Regina Barzilay +14 more
TL;DR: In this article, a graph convolutional model that consistently matches or outperforms models using fixed molecular descriptors as well as previous graph neural architectures on both public and proprietary data sets is presented.
Posted Content
Analyzing Learned Molecular Representations for Property Prediction
Kevin Yang,Kyle Swanson,Wengong Jin,Connor W. Coley,Philipp Eiden,Hua Gao,Angel Guzman-Perez,Timothy Hopper,Brian Kelley,Miriam Mathea,Andrew Palmer,Volker Settels,Tommi S. Jaakkola,Klavs F. Jensen,Regina Barzilay +14 more
TL;DR: A graph convolutional model is introduced that consistently matches or outperforms models using fixed molecular descriptors as well as previous graph neural architectures on both public and proprietary data sets.
Journal ArticleDOI
FDR-controlled metabolite annotation for high-resolution imaging mass spectrometry
Andrew Palmer,Prasad Phapale,Ilya Chernyavsky,Régis Lavigne,Régis Lavigne,Dominik Fay,Artem Tarasov,Vitaly Kovalev,Jens Fuchser,Sergey I. Nikolenko,Sergey I. Nikolenko,Charles Pineau,Charles Pineau,Michael Becker,Theodore Alexandrov +14 more
TL;DR: In this article, a framework for false discovery rate (FDR)-controlled metabolite annotation at the level of the molecular sum formula for high-mass-resolution imaging mass spectrometry is presented.
Journal ArticleDOI
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis.
Thomas J. Struble,Juan C. Alvarez,Scott P. Brown,Milan Chytil,Justin S. Cisar,Renee L. DesJarlais,Ola Engkvist,Scott Alan Frank,Daniel Rodriguez Greve,Daniel J. Griffin,Xinjun Hou,Jeffrey W. Johannes,Constantine Kreatsoulas,Brian R. Lahue,Miriam Mathea,Georg Mogk,Christos A. Nicolaou,Andrew Palmer,Daniel J. Price,Richard I. Robinson,Sebastian Salentin,Li Xing,Tommi S. Jaakkola,William H. Green,Regina Barzilay,Connor W. Coley,Klavs F. Jensen +26 more
TL;DR: How predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field are shared.
Journal ArticleDOI
Hyperspectral visualization of mass spectrometry imaging data.
Judith M. Fonville,Claire L Carter,Luis Pizarro,Luis Pizarro,Rory T. Steven,Andrew Palmer,Rian L. Griffiths,Patricia F. Lalor,John C. Lindon,Jeremy K. Nicholson,Elaine Holmes,Josephine Bunch +11 more
TL;DR: An intuitive color-coding scheme based on hyperspectral imaging methods is developed to generate a single overview image of this complex data set, based on spectral characteristics, such that pixels with similar molecular profiles are displayed with similar colors.