M
Miriam Mathea
Researcher at Bosch
Publications - 9
Citations - 1274
Miriam Mathea is an academic researcher from Bosch. The author has contributed to research in topics: Graph (abstract data type) & Artificial neural network. The author has an hindex of 7, co-authored 7 publications receiving 516 citations.
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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
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
Key Read Across Framework Components and Biology Based Improvements
Nicholas Ball,Judith C. Madden,Alicia Paini,Miriam Mathea,Andrew Palmer,Saskia Sperber,Thomas Hartung,Bennard van Ravenzwaay +7 more
TL;DR: Current state of the art criteria for good read across is provided, but also how read-across can be further developed in the near future is indicated.
Journal ArticleDOI
Correction to 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: Property Prediction Kevin Yang,*, Kyle Swanson,*,† Wengong Jin,† Connor Coley,‡ Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola and Regina Barzilay.