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Mathea, Miriam
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1

Augmenting optimization-based molecular design with graph n..:

Zhang, Shiqiang ; Campos, Juan S. ; Feldmann, Christian...
Computers & Chemical Engineering.  186 (2024)  - p. 108684 , 2024
Link: https://doi.org/10.1016/..
 
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2

Consideration of predicted small-molecule metabolites in co..:

Garcia de Lomana, Marina ; Svensson, Fredrik ; Volkamer, Andrea..
Digital Discovery.  1 (2022)  2 - p. 158-172 , 2022
Link: https://doi.org/10.1039/..
 
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3

Studying and mitigating the effects of data drifts on ML mo..:

Morger, Andrea ; Garcia de Lomana, Marina ; Norinder, Ulf...
Scientific Reports.  12 (2022)  1 - p. , 2022
Link: https://doi.org/10.1038/..
 
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4

ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxic..:

Garcia de Lomana, Marina ; Morger, Andrea ; Norinder, Ulf...
Journal of Chemical Information and Modeling.  61 (2021)  7 - p. 3255-3272 , 2021
Link: https://doi.org/10.1021/..
 
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5

Accounting for Precision Uncertainty of Toxicity Testing: M..:

Gabbert, Silke ; Mathea, Miriam ; Kolle, Susanne N..
Risk Analysis.  42 (2020)  2 - p. 224-238 , 2020
Link: https://doi.org/10.1111/..
 
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6

KnowTox: pipeline and case study for confident prediction o..:

Morger, Andrea ; Mathea, Miriam ; Achenbach, Janosch H....
Journal of Cheminformatics.  12 (2020)  1 - p. , 2020
Link: https://doi.org/10.1186/..
 
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7

Key read across framework components and biology based impr..:

Ball, Nicholas ; Madden, Judith ; Paini, Alicia...
Mutation Research/Genetic Toxicology and Environmental Mutagenesis.  853 (2020)  - p. 503172 , 2020
Link: https://doi.org/10.1016/..
 
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8

In Silico Models to Predict the Perturbation of Molecular I..:

Garcia de Lomana, Marina ; Weber, Andreas Georg ; Birk, Barbara...
Chemical Research in Toxicology.  34 (2020)  2 - p. 396-411 , 2020
Link: https://doi.org/10.1021/..
 
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9

Current and Future Roles of Artificial Intelligence in Medi..:

Struble, Thomas J. ; Alvarez, Juan C. ; Brown, Scott P....
Journal of Medicinal Chemistry.  63 (2020)  16 - p. 8667-8682 , 2020
Link: https://doi.org/10.1021/..
 
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10

Analyzing Learned Molecular Representations for Property Pr..:

Yang, Kevin ; Swanson, Kyle ; Jin, Wengong...
Journal of Chemical Information and Modeling.  59 (2019)  8 - p. 3370-3388 , 2019
Link: https://doi.org/10.1021/..
 
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11

Correction to Analyzing Learned Molecular Representations f..:

Yang, Kevin ; Swanson, Kyle ; Jin, Wengong...
Journal of Chemical Information and Modeling.  59 (2019)  12 - p. 5304-5305 , 2019
Link: https://doi.org/10.1021/..
 
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12

Efficiency of different measures for defining the applicabi..:

Klingspohn, Waldemar ; Mathea, Miriam ; ter Laak, Antonius..
Journal of Cheminformatics.  9 (2017)  1 - p. , 2017
Link: https://doi.org/10.1186/..
 
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13

Chemoinformatic Classification Methods and their Applicabil..:

Mathea, Miriam ; Klingspohn, Waldemar ; Baumann, Knut
Molecular Informatics.  35 (2016)  5 - p. 160-180 , 2016
Link: https://doi.org/10.1002/..
 
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14

Augmenting optimization-based molecular design with graph n..:

Zhang, Shiqiang ; Campos, Juan S ; Feldmann, Christian...
http://arxiv.org/abs/2312.03613.  , 2023
Link: http://arxiv.org/abs/231..
 
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15

Optimizing over trained GNNs via symmetry breaking:

Zhang, Shiqiang ; Campos, Juan S ; Feldmann, Christian...
http://arxiv.org/abs/2305.09420.  , 2023
Link: http://arxiv.org/abs/230..
 
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