2024
3.
Long, Derek; Eade, Liam; Dost, Katharina; Meier-Menches, Samuel M; Goldstone, David C; Sullivan, Matthew P; Hartinger, Christian; Wicker, Jörg; Taskova, Katerina
AdductHunter: Identifying Protein-Metal Complex Adducts in Mass Spectra Journal Article
In: Journal of Cheminformatics, vol. 16, iss. 1, 2024, ISSN: 1758-2946.
Abstract | Links | BibTeX | Altmetric | PlumX | Tags: cheminformatics, computational sustainability, data mining, dynamic time warping, machine learning, mass spectrometry
@article{Long2023adducthunter,
title = {AdductHunter: Identifying Protein-Metal Complex Adducts in Mass Spectra},
author = {Derek Long and Liam Eade and Katharina Dost and Samuel M Meier-Menches and David C Goldstone and Matthew P Sullivan and Christian Hartinger and J\"{o}rg Wicker and Katerina Taskova},
url = {https://adducthunter.wickerlab.org
https://doi.org/10.21203/rs.3.rs-3322854/v1},
doi = {10.1186/s13321-023-00797-7},
issn = {1758-2946},
year = {2024},
date = {2024-02-06},
urldate = {2024-02-06},
journal = {Journal of Cheminformatics},
volume = {16},
issue = {1},
abstract = {Mass spectrometry (MS) is an analytical technique for molecule identification that can be used for investigating protein-metal complex interactions. Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed as a result of the interactions between proteins and metal-based species. However, with increasing resolution, dataset size, and species complexity, the time required to identify adducts and the error-prone nature of manual assignment have become limiting factors in MS analysis. AdductHunter is a open-source web-based analysis tool that automates the peak identification process using constraint integer optimization to find feasible combinations of protein and fragments, and dynamic time warping to calculate the dissimilarity between the theoretical isotope pattern of a species and its experimental isotope peak distribution. Empirical evaluation on a collection of 22 unique MS datasetsshows fast and accurate identification of protein-metal complex adducts in deconvoluted mass spectra.},
keywords = {cheminformatics, computational sustainability, data mining, dynamic time warping, machine learning, mass spectrometry},
pubstate = {published},
tppubtype = {article}
}
Mass spectrometry (MS) is an analytical technique for molecule identification that can be used for investigating protein-metal complex interactions. Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed as a result of the interactions between proteins and metal-based species. However, with increasing resolution, dataset size, and species complexity, the time required to identify adducts and the error-prone nature of manual assignment have become limiting factors in MS analysis. AdductHunter is a open-source web-based analysis tool that automates the peak identification process using constraint integer optimization to find feasible combinations of protein and fragments, and dynamic time warping to calculate the dissimilarity between the theoretical isotope pattern of a species and its experimental isotope peak distribution. Empirical evaluation on a collection of 22 unique MS datasetsshows fast and accurate identification of protein-metal complex adducts in deconvoluted mass spectra.
2023
2.
Dost, Katharina; Pullar-Strecker, Zac; Brydon, Liam; Zhang, Kunyang; Hafner, Jasmin; Riddle, Pat; Wicker, Jörg
Combatting over-specialization bias in growing chemical databases Journal Article
In: Journal of Cheminformatics, vol. 15, iss. 1, pp. 53, 2023, ISSN: 1758-2946.
Abstract | Links | BibTeX | Altmetric | PlumX | Tags: bias, biodegradation, cheminformatics, computational sustainability, data mining, enviPath, machine learning, metabolic pathways, multi-label classification, reliable machine learning
@article{Dost2023Combatting,
title = {Combatting over-specialization bias in growing chemical databases},
author = {Katharina Dost and Zac Pullar-Strecker and Liam Brydon and Kunyang Zhang and Jasmin Hafner and Pat Riddle and J\"{o}rg Wicker},
url = {https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00716-w
},
doi = {10.1186/s13321-023-00716-w},
issn = {1758-2946},
year = {2023},
date = {2023-05-19},
urldate = {2023-05-19},
journal = {Journal of Cheminformatics},
volume = {15},
issue = {1},
pages = {53},
abstract = {Background
Predicting in advance the behavior of new chemical compounds can support the design process of new products by directing the research toward the most promising candidates and ruling out others. Such predictive models can be data-driven using Machine Learning or based on researchers’ experience and depend on the collection of past results. In either case: models (or researchers) can only make reliable assumptions about compounds that are similar to what they have seen before. Therefore, consequent usage of these predictive models shapes the dataset and causes a continuous specialization shrinking the applicability domain of all trained models on this dataset in the future, and increasingly harming model-based exploration of the space.
Proposed solution
In this paper, we propose cancels (CounterActiNg Compound spEciaLization biaS), a technique that helps to break the dataset specialization spiral. Aiming for a smooth distribution of the compounds in the dataset, we identify areas in the space that fall short and suggest additional experiments that help bridge the gap. Thereby, we generally improve the dataset quality in an entirely unsupervised manner and create awareness of potential flaws in the data. cancels does not aim to cover the entire compound space and hence retains a desirable degree of specialization to a specified research domain.
Results
An extensive set of experiments on the use-case of biodegradation pathway prediction not only reveals that the bias spiral can indeed be observed but also that cancels produces meaningful results. Additionally, we demonstrate that mitigating the observed bias is crucial as it cannot only intervene with the continuous specialization process, but also significantly improves a predictor’s performance while reducing the number of required experiments. Overall, we believe that cancels can support researchers in their experimentation process to not only better understand their data and potential flaws, but also to grow the dataset in a sustainable way. All code is available under github.com/KatDost/Cancels.},
keywords = {bias, biodegradation, cheminformatics, computational sustainability, data mining, enviPath, machine learning, metabolic pathways, multi-label classification, reliable machine learning},
pubstate = {published},
tppubtype = {article}
}
Background
Predicting in advance the behavior of new chemical compounds can support the design process of new products by directing the research toward the most promising candidates and ruling out others. Such predictive models can be data-driven using Machine Learning or based on researchers’ experience and depend on the collection of past results. In either case: models (or researchers) can only make reliable assumptions about compounds that are similar to what they have seen before. Therefore, consequent usage of these predictive models shapes the dataset and causes a continuous specialization shrinking the applicability domain of all trained models on this dataset in the future, and increasingly harming model-based exploration of the space.
Proposed solution
In this paper, we propose cancels (CounterActiNg Compound spEciaLization biaS), a technique that helps to break the dataset specialization spiral. Aiming for a smooth distribution of the compounds in the dataset, we identify areas in the space that fall short and suggest additional experiments that help bridge the gap. Thereby, we generally improve the dataset quality in an entirely unsupervised manner and create awareness of potential flaws in the data. cancels does not aim to cover the entire compound space and hence retains a desirable degree of specialization to a specified research domain.
Results
An extensive set of experiments on the use-case of biodegradation pathway prediction not only reveals that the bias spiral can indeed be observed but also that cancels produces meaningful results. Additionally, we demonstrate that mitigating the observed bias is crucial as it cannot only intervene with the continuous specialization process, but also significantly improves a predictor’s performance while reducing the number of required experiments. Overall, we believe that cancels can support researchers in their experimentation process to not only better understand their data and potential flaws, but also to grow the dataset in a sustainable way. All code is available under github.com/KatDost/Cancels.
Predicting in advance the behavior of new chemical compounds can support the design process of new products by directing the research toward the most promising candidates and ruling out others. Such predictive models can be data-driven using Machine Learning or based on researchers’ experience and depend on the collection of past results. In either case: models (or researchers) can only make reliable assumptions about compounds that are similar to what they have seen before. Therefore, consequent usage of these predictive models shapes the dataset and causes a continuous specialization shrinking the applicability domain of all trained models on this dataset in the future, and increasingly harming model-based exploration of the space.
Proposed solution
In this paper, we propose cancels (CounterActiNg Compound spEciaLization biaS), a technique that helps to break the dataset specialization spiral. Aiming for a smooth distribution of the compounds in the dataset, we identify areas in the space that fall short and suggest additional experiments that help bridge the gap. Thereby, we generally improve the dataset quality in an entirely unsupervised manner and create awareness of potential flaws in the data. cancels does not aim to cover the entire compound space and hence retains a desirable degree of specialization to a specified research domain.
Results
An extensive set of experiments on the use-case of biodegradation pathway prediction not only reveals that the bias spiral can indeed be observed but also that cancels produces meaningful results. Additionally, we demonstrate that mitigating the observed bias is crucial as it cannot only intervene with the continuous specialization process, but also significantly improves a predictor’s performance while reducing the number of required experiments. Overall, we believe that cancels can support researchers in their experimentation process to not only better understand their data and potential flaws, but also to grow the dataset in a sustainable way. All code is available under github.com/KatDost/Cancels.
2020
1.
Dost, Katharina; Taskova, Katerina; Riddle, Pat; Wicker, Jörg
Your Best Guess When You Know Nothing: Identification and Mitigation of Selection Bias Proceedings Article
In: 2020 IEEE International Conference on Data Mining (ICDM), pp. 996-1001, IEEE, 2020, ISSN: 2374-8486.
Abstract | Links | BibTeX | Altmetric | PlumX | Tags: bias, data mining, fairness, machine learning
@inproceedings{dost2020your,
title = {Your Best Guess When You Know Nothing: Identification and Mitigation of Selection Bias},
author = {Katharina Dost and Katerina Taskova and Pat Riddle and J\"{o}rg Wicker},
url = {https://ieeexplore.ieee.org/document/9338355
https://github.com/KatDost/Imitate
https://pypi.org/project/imitatebias/},
doi = {10.1109/ICDM50108.2020.00115},
issn = {2374-8486},
year = {2020},
date = {2020-11-17},
urldate = {2020-11-17},
booktitle = {2020 IEEE International Conference on Data Mining (ICDM)},
pages = {996-1001},
publisher = {IEEE},
abstract = {Machine Learning typically assumes that training and test set are independently drawn from the same distribution, but this assumption is often violated in practice which creates a bias. Many attempts to identify and mitigate this bias have been proposed, but they usually rely on ground-truth information. But what if the researcher is not even aware of the bias?
In contrast to prior work, this paper introduces a new method, Imitate, to identify and mitigate Selection Bias in the case that we may not know if (and where) a bias is present, and hence no ground-truth information is available.
Imitate investigates the dataset\'s probability density, then adds generated points in order to smooth out the density and have it resemble a Gaussian, the most common density occurring in real-world applications. If the artificial points focus on certain areas and are not widespread, this could indicate a Selection Bias where these areas are underrepresented in the sample.
We demonstrate the effectiveness of the proposed method in both, synthetic and real-world datasets. We also point out limitations and future research directions.},
keywords = {bias, data mining, fairness, machine learning},
pubstate = {published},
tppubtype = {inproceedings}
}
Machine Learning typically assumes that training and test set are independently drawn from the same distribution, but this assumption is often violated in practice which creates a bias. Many attempts to identify and mitigate this bias have been proposed, but they usually rely on ground-truth information. But what if the researcher is not even aware of the bias?
In contrast to prior work, this paper introduces a new method, Imitate, to identify and mitigate Selection Bias in the case that we may not know if (and where) a bias is present, and hence no ground-truth information is available.
Imitate investigates the dataset's probability density, then adds generated points in order to smooth out the density and have it resemble a Gaussian, the most common density occurring in real-world applications. If the artificial points focus on certain areas and are not widespread, this could indicate a Selection Bias where these areas are underrepresented in the sample.
We demonstrate the effectiveness of the proposed method in both, synthetic and real-world datasets. We also point out limitations and future research directions.
In contrast to prior work, this paper introduces a new method, Imitate, to identify and mitigate Selection Bias in the case that we may not know if (and where) a bias is present, and hence no ground-truth information is available.
Imitate investigates the dataset's probability density, then adds generated points in order to smooth out the density and have it resemble a Gaussian, the most common density occurring in real-world applications. If the artificial points focus on certain areas and are not widespread, this could indicate a Selection Bias where these areas are underrepresented in the sample.
We demonstrate the effectiveness of the proposed method in both, synthetic and real-world datasets. We also point out limitations and future research directions.