Zobrazeno 1 - 10
of 62
pro vyhledávání: '"Mathea, Miriam"'
Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and molecular
Externí odkaz:
http://arxiv.org/abs/2404.03969
Autor:
Zhang, Shiqiang, Campos, Juan S., Feldmann, Christian, Sandfort, Frederik, Mathea, Miriam, Misener, Ruth
Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced by various
Externí odkaz:
http://arxiv.org/abs/2312.03613
Autor:
Zhang, Shiqiang, Campos, Juan S., Feldmann, Christian, Walz, David, Sandfort, Frederik, Mathea, Miriam, Tsay, Calvin, Misener, Ruth
Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves optimizat
Externí odkaz:
http://arxiv.org/abs/2305.09420
Autor:
Zhang, Shiqiang, Campos, Juan S., Feldmann, Christian, Sandfort, Frederik, Mathea, Miriam, Misener, Ruth
Publikováno v:
In Computers and Chemical Engineering July 2024 186
Autor:
Yang, Kevin, Swanson, Kyle, Jin, Wengong, Coley, Connor, Eiden, Philipp, Gao, Hua, Guzman-Perez, Angel, Hopper, Timothy, Kelley, Brian, Mathea, Miriam, Palmer, Andrew, Settels, Volker, Jaakkola, Tommi, Jensen, Klavs, Barzilay, Regina
Publikováno v:
Journal of chemical information and modeling 59.8 (2019): 3370-3388
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or ex
Externí odkaz:
http://arxiv.org/abs/1904.01561
Autor:
Gabbert, Silke1 (AUTHOR) silke.gabbert@wur.nl, Mathea, Miriam2 (AUTHOR), Kolle, Susanne N.2 (AUTHOR), Landsiedel, Robert2 (AUTHOR)
Publikováno v:
Risk Analysis: An International Journal. Feb2022, Vol. 42 Issue 2, p224-238. 15p. 4 Charts, 3 Graphs.
Autor:
Morger, Andrea1 (AUTHOR), Mathea, Miriam2 (AUTHOR), Achenbach, Janosch H.2 (AUTHOR), Wolf, Antje2 (AUTHOR), Buesen, Roland2 (AUTHOR), Schleifer, Klaus-Juergen2 (AUTHOR), Landsiedel, Robert2 (AUTHOR), Volkamer, Andrea1 (AUTHOR) andrea.volkamer@charite.de
Publikováno v:
Journal of Cheminformatics. 4/14/2020, Vol. 12 Issue 1, p1-17. 17p.
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