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Molecular Informatics
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August 6, 2016
Chemoinformatic Classification Methods and their Applicability Domain
Miriam Mathea, Waldemar Klingspohn, Knut Baumann
Faraday Discussions
|
September 25, 2024
Analysis of uncertainty of neural fingerprint-based models
Christian W Feldmann, Jochen Sieg, Miriam Mathea
Journal of Chemical Information and Modeling
|
August 13, 2024
Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years
Afnan Sultan, Jochen Sieg, Miriam Mathea, et al.
Risk Analysis : an Official Publication of the Society for Risk Analysis
|
December 10, 2020
Accounting for Precision Uncertainty of Toxicity Testing: Methods to Define Borderline Ranges and Implications for Hazard Assessment of Chemicals
Silke Gabbert, Miriam Mathea, Susanne N Kolle, et al.
Journal of Chemical Information and Modeling
|
September 15, 2025
Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data
Hosein Fooladi, Thi Ngoc Lan Vu, Miriam Mathea, et al.
Journal of Cheminformatics
|
November 1, 2017
Efficiency of different measures for defining the applicability domain of classification models
Waldemar Klingspohn, Miriam Mathea, Antonius Ter Laak, et al.
Journal of Chemical Information and Modeling
|
September 17, 2024
MolPipeline: A Python Package for Processing Molecules with RDKit in Scikit-learn
Jochen Sieg, Christian W Feldmann, Jennifer Hemmerich, et al.
Scientific Reports
|
May 4, 2022
Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data
Andrea Morger, Marina Garcia de Lomana, Ulf Norinder, et al.
Mutation Research. Genetic Toxicology and Environmental Mutagenesis
|
June 12, 2020
Key read across framework components and biology based improvements
Nicholas Ball, Judith Madden, Alicia Paini, et al.
Journal of Cheminformatics
|
January 12, 2021
KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development
Andrea Morger, Miriam Mathea, Janosch H Achenbach, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 18) with videos related to
Sort By:
Page
of 2
Molecular Informatics
|
August 6, 2016
Chemoinformatic Classification Methods and their Applicability Domain
Miriam Mathea, Waldemar Klingspohn, Knut Baumann
Faraday Discussions
|
September 25, 2024
Analysis of uncertainty of neural fingerprint-based models
Christian W Feldmann, Jochen Sieg, Miriam Mathea
Journal of Chemical Information and Modeling
|
August 13, 2024
Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years
Afnan Sultan, Jochen Sieg, Miriam Mathea, et al.
Risk Analysis : an Official Publication of the Society for Risk Analysis
|
December 10, 2020
Accounting for Precision Uncertainty of Toxicity Testing: Methods to Define Borderline Ranges and Implications for Hazard Assessment of Chemicals
Silke Gabbert, Miriam Mathea, Susanne N Kolle, et al.
Journal of Chemical Information and Modeling
|
September 15, 2025
Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data
Hosein Fooladi, Thi Ngoc Lan Vu, Miriam Mathea, et al.
Journal of Cheminformatics
|
November 1, 2017
Efficiency of different measures for defining the applicability domain of classification models
Waldemar Klingspohn, Miriam Mathea, Antonius Ter Laak, et al.
Journal of Chemical Information and Modeling
|
September 17, 2024
MolPipeline: A Python Package for Processing Molecules with RDKit in Scikit-learn
Jochen Sieg, Christian W Feldmann, Jennifer Hemmerich, et al.
Scientific Reports
|
May 4, 2022
Studying and mitigating the effects of data drifts on ML model performance at the example of chemical toxicity data
Andrea Morger, Marina Garcia de Lomana, Ulf Norinder, et al.
Mutation Research. Genetic Toxicology and Environmental Mutagenesis
|
June 12, 2020
Key read across framework components and biology based improvements
Nicholas Ball, Judith Madden, Alicia Paini, et al.
Journal of Cheminformatics
|
January 12, 2021
KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development
Andrea Morger, Miriam Mathea, Janosch H Achenbach, et al.
Page
of 2