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M

Miriam Mathea

basf se, ludwigshafen 67056, germany

15H指数
47论文数
2.9K被引数
收录论文 16
发表时间
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Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data评估机器学习模型用于分子性质预测：性能与鲁棒性在分布外数据上的表现
errJournal of Chemical Information and Modeling
IF5.3
err2025-09-15
err0
errOAAI
errHosein Fooladi; Thi Ngoc Lan Vu; Miriam Mathea; Johannes Kirchmair
err分享
err收藏
Discovering synthesis targets: general discussion
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err0
PREAI
errAnker, Andy S.; Aspuru-Guzik, Alan; Bechtel, Tim; Bigi, Filippo; Briling, Ksenia R.; Das, Basita; David, Nicholas; Day, Graeme M.; Deringer, Volker L.; Dyer, Matthew; Eardley-Brunt, Annabel; Evans, Matthew L.; Evans, Rob; Franklin, Barnabas A.; Ganose, Alex M.; George, Janine; Goulding, Mark; Hickey, Niamh; James, Gillian; Kalikadien, Adarsh V.; Kapil, Venkat; Kulik, Heather J.; Kumar, Vishank; Kuttner, Christian; Lam, Erwin; Lederbauer, Magdalena; Lou, Yuchen; Martin, Jennie; Bran, Andres Marulanda; Mathea, Miriam; Pickard, Chris J.; Ruscic, Branko; Ryder, Matthew R.; Gil, Victor Sabanza; Schwaller, Philippe; Segler, Marwin H. S.; Sun, Wenhao; Tanovic, Sara; Treyde, Wojtek; Walsh, Aron; Wu, Ruiqi
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Analysis of uncertainty of neural fingerprint-based models
errFARADAY DISCUSSIONS
IF3.1
err2025-01-01
err1
PREAI
errFeldmann, Christian W.; Sieg, Jochen; Mathea, Miriam
err分享
err收藏
MolPipeline: A Python Package for Processing Molecules with RDKit in Scikit-learn
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-09-17
err2
PREAI
errSieg, Jochen; Feldmann, Christian W.; Hemmerich, Jennifer; Stork, Conrad; Sandfort, Frederik; Eiden, Philipp; Mathea, Miriam
err分享
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Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years用于分子性质预测的变压器: 过去五年的经验教训
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-13
err3
errOAAI
errSultan, Afnan; Sieg, Jochen; Mathea, Miriam; Volkamer, Andrea
err分享
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Augmenting optimization-based molecular design with graph neural networks
errCOMPUTERS & CHEMICAL ENGINEERING
IF3.9
err2024-07-01
err2
errOAAI
errZhang, Shiqiang; Campos, Juan S.; Feldmann, Christian; Sandfort, Frederik; Mathea, Miriam; Misener, Ruth
err分享
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Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data
errSCIENTIFIC REPORTS
IF3.9
err2022-05-04
err8
errOAAI
errMorger, Andrea; de Lomana, Marina Garcia; Norinder, Ulf; Svensson, Fredrik; Kirchmair, Johannes; Mathea, Miriam; Volkamer, Andrea
err分享
err收藏
Consideration of predicted small-molecule metabolites in computational toxicology
errDIGITAL DISCOVERY
IF5.6
err2022-01-01
err10
errOAAI
errde Lomana, Marina Garcia; Svensson, Fredrik; Volkamer, Andrea; Mathea, Miriam; Kirchmair, Johannes
err分享
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ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted BioactivitiesChemBioSim: 通过使用预测的生物活性来增强体内毒性的适形预测
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-06-21
err18
errOAAI
errde Lomana, Marina Garcia; Morger, Andrea; Norinder, Ulf; Buesen, Roland; Landsiedel, Robert; Volkamer, Andrea; Kirchmair, Johannes; Mathea, Miriam
err分享
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Accounting for Precision Uncertainty of Toxicity Testing: Methods to Define Borderline Ranges and Implications for Hazard Assessment of Chemicals
errRISK ANALYSIS
IF3.3
err2020-12-09
err10
errOAAI
errGabbert, Silke; Mathea, Miriam; Kolle, Susanne N.; Landsiedel, Robert
err分享
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In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2020-11-13
err31
errOAAI
errde Lomana, Marina Garcia; Weber, Andreas Georg; Birk, Barbara; Landsiedel, Robert; Achenbach, Janosch; Schleifer, Klaus-Juergen; Mathea, Miriam; Kirchmair, Johannes
err分享
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KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2020-04-14
err21
errOAAI
errMonger, Andrea; Mathea, Miriam; Achenbach, Janosch H.; Wolfe, Antje; Buesen, Roland; Schleifer, Klaus-Juergen; Landsiedel, Robert; Volkamer, Andrea
err分享
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Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
errJOURNAL OF MEDICINAL CHEMISTRY
IF6.8
err2020-04-03
err137
errOAAI
errStruble, Thomas J.; Alvarez, Juan C.; Brown, Scott P.; Chytil, Milan; Cisar, Justin; DesJarlais, Renee L.; Engkvist, Ola; Frank, Scott A.; Greve, Daniel R.; Griffin, Daniel J.; Hou, Xinjun; Johannes, Jeffrey W.; Kreatsoulas, Constantine; Lahue, Brian; Mathea, Miriam; Mogk, Georg; Nicolaou, Christos A.; Palmer, Andrew D.; Price, Daniel J.; Robinson, Richard, I; Salentin, Sebastian; Xing, Li; Jaakkola, Tommi; Green, William H.; Barzilay, Regina; Coley, Connor W.; Jensen, Klays F.
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Analyzing Learned Molecular Representations for Property Prediction (vol 59, pg 3370, 2019)
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-12-09
err13
errOAAI
errYang, 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
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Analyzing Learned Molecular Representations for Property Prediction分析学习的分子表示以进行属性预测
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-07-30
err1.0K
errOAAI
errYang, 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
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Efficiency of different measures for defining the applicability domain of classification models
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2017-08-03
err52
errOAAI
errKlingspohn, Waldemar; Mathea, Miriam; ter Laak, Antonius; Heinrich, Nikolaus; Baumann, Knut
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研究方向

暂无研究方向
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A
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H 指数: 114 · 论文数: 935
C
Chris J. Pickard
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T
Tommi Jaakkola
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