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Miriam Mathea
Miriam Mathea
BASF SE
Verified email at basf.com
Title
Cited by
Cited by
Year
Analyzing learned molecular representations for property prediction
K Yang, K Swanson, W Jin, C Coley, P Eiden, H Gao, A Guzman-Perez, ...
Journal of chemical information and modeling 59 (8), 3370-3388, 2019
16062019
Current and future roles of artificial intelligence in medicinal chemistry synthesis
TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ...
Journal of medicinal chemistry 63 (16), 8667-8682, 2020
2132020
Chemoinformatic classification methods and their applicability domain
M Mathea, W Klingspohn, K Baumann
Molecular Informatics 35 (5), 160-180, 2016
1582016
Efficiency of different measures for defining the applicability domain of classification models
W Klingspohn, M Mathea, A Ter Laak, N Heinrich, K Baumann
Journal of cheminformatics 9, 1-17, 2017
762017
In silico models to predict the perturbation of molecular initiating events related to thyroid hormone homeostasis
M Garcia de Lomana, AG Weber, B Birk, R Landsiedel, J Achenbach, ...
Chemical research in toxicology 34 (2), 396-411, 2020
442020
Key read across framework components and biology based improvements
N Ball, J Madden, A Paini, M Mathea, AD Palmer, S Sperber, T Hartung, ...
Mutation Research/Genetic Toxicology and Environmental Mutagenesis 853, 503172, 2020
282020
KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development
A Morger, M Mathea, JH Achenbach, A Wolf, R Buesen, KJ Schleifer, ...
Journal of Cheminformatics 12 (1), 24, 2020
262020
ChemBioSim: enhancing conformal prediction of in vivo toxicity by use of predicted bioactivities
M Garcia de Lomana, A Morger, U Norinder, R Buesen, R Landsiedel, ...
Journal of Chemical Information and Modeling 61 (7), 3255-3272, 2021
242021
Accounting for precision uncertainty of toxicity testing: Methods to define borderline ranges and implications for hazard assessment of chemicals
S Gabbert, M Mathea, SN Kolle, R Landsiedel
Risk Analysis 42 (2), 224-238, 2022
142022
Assessing Experimental Uncertainty in Defined Approaches: Borderline Ranges for In Chemico and In Vitro Skin Sensitization Methods Determined from Ring Trial …
SN Kolle, M Mathea, A Natsch, R Landsiedel
Applied In Vitro Toxicology 7 (3), 102-111, 2021
132021
Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data
A Morger, M Garcia de Lomana, U Norinder, F Svensson, J Kirchmair, ...
Scientific Reports 12 (1), 7244, 2022
122022
Consideration of predicted small-molecule metabolites in computational toxicology
MG de Lomana, F Svensson, A Volkamer, M Mathea, J Kirchmair
Digital Discovery 1 (2), 158-172, 2022
112022
Optimizing over trained GNNs via symmetry breaking
S Zhang, J Campos, C Feldmann, D Walz, F Sandfort, M Mathea, C Tsay, ...
Advances in Neural Information Processing Systems 36, 2024
82024
Augmenting optimization-based molecular design with graph neural networks
S Zhang, JS Campos, C Feldmann, F Sandfort, M Mathea, R Misener
Computers & Chemical Engineering 186, 108684, 2024
62024
Transformers for molecular property prediction: Lessons learned from the past five years
A Sultan, J Sieg, M Mathea, A Volkamer
Journal of Chemical Information and Modeling 64 (16), 6259-6280, 2024
52024
MolPipeline: a python package for processing molecules with RDKit in scikit-learn
J Sieg, CW Feldmann, J Hemmerich, C Stork, F Sandfort, P Eiden, ...
Journal of Chemical Information and Modeling 64 (24), 9027-9033, 2024
42024
11th German Conference on Chemoinformatics (GCC 2015)
U Fechner, C de Graaf, AE Torda, S Güssregen, A Evers, H Matter, ...
Journal of cheminformatics 8 (1), 1-27, 2016
22016
Analysis of uncertainty of neural fingerprint-based models
CW Feldmann, J Sieg, M Mathea
Faraday Discussions 256, 551-567, 2025
12025
A new mixing rule for mixtures of hard-spheres
K BAUMANN, M MATHEA, W KLINGSPOHN
IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE) 17 (2), 81-88, 1998
11998
Discovering synthesis targets: general discussion
AS Anker, A Aspuru-Guzik, T Bechtel, F Bigi, KR Briling, B Das, N David, ...
Faraday Discussions 256, 639-663, 2025
2025
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