Active learning allows machine learning models to be trained using fewer labels while retaining similar performance to traditional supervised learning. An active learner selects the most informative data points, requests their labels, and retrains itself. While this approach is promising, it raises the question of how to determine when the model is ‘good enough’ without the additional labels required for traditional evaluation. Previously, different stopping criteria have been proposed aiming to identify the optimal stopping point. Yet, optimality can only be expressed as a domain-dependent trade-off between accuracy and the number of labels, and no criterion is superior in all applications. As a further complication, a comparison of criteria for a particular real-world application would require practitioners to collect additional labelled data they are aiming to avoid by using active learning in the first place. This work enables practitioners to employ active learning by providing actionable recommendations for which stopping criteria are best for a given real-world scenario. We contribute the first large-scale comparison of stopping criteria for pool-based active learning, using a cost measure to quantify the accuracy/label trade-off, public implementations of all stopping criteria we evaluate, and an open-source framework for evaluating stopping criteria. Our research enables practitioners to substantially reduce labelling costs by utilizing the stopping criterion which best suits their domain.
Active learning allows machine learning models to be trained using fewer labels while retaining similar performance to traditional fully supervised learning. An active learner selects the most informative data points, requests their labels, and retrains itself. While this approach is promising, it leaves an open problem of how to determine when the model is 'good enough' without the additional labels required for traditional evaluation. In the past, different stopping criteria have been proposed aiming to identify the optimal stopping point. However, optimality can only be expressed as a domain-dependent trade-off between accuracy and the number of labels, and no criterion is superior in all applications. This paper is the first to give actionable advice to practitioners on what stopping criteria they should use in a given real-world scenario. We contribute the first large-scale comparison of stopping criteria, using a cost measure to quantify the accuracy/label trade-off, public implementations of all stopping criteria we evaluate, and an open-source framework for evaluating stopping criteria. Our research enables practitioners to substantially reduce labelling costs by utilizing the stopping criterion which best suits their domain.
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.
Background: Predicting in advance the behavior of new chemical compounds can support the design process of new products by directing the research towards 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 on 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 amount 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.
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