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improved classification » improve classification (Expand Search), image classification (Expand Search), cover classification (Expand Search)
codon optimization » wolf optimization (Expand Search)
library based » laboratory based (Expand Search)
binary 3d » binary _ (Expand Search), binary b (Expand Search)
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Addressing Imbalanced Classification Problems in Drug Discovery and Development Using Random Forest, Support Vector Machine, AutoGluon-Tabular, and H2O AutoML
Published 2025“…The important findings of our studies are as follows: (i) there is no effect of threshold optimization on ranking metrics such as AUC and AUPR, but AUC and AUPR get affected by class-weighting and SMOTTomek; (ii) for ML methods RF and SVM, significant percentage improvement up to 375, 33.33, and 450 over all the data sets can be achieved, respectively, for F1 score, MCC, and balanced accuracy, which are suitable for performance evaluation of imbalanced data sets; (iii) for AutoML libraries AutoGluon-Tabular and H2O AutoML, significant percentage improvement up to 383.33, 37.25, and 533.33 over all the data sets can be achieved, respectively, for F1 score, MCC, and balanced accuracy; (iv) the general pattern of percentage improvement in balanced accuracy is that the percentage improvement increases when the class ratio is systematically decreased from 0.5 to 0.1; in the case of F1 score and MCC, maximum improvement is achieved at the class ratio of 0.3; (v) for both ML and AutoML with balancing, it is observed that any individual class-balancing technique does not outperform all other methods on a significantly higher number of data sets based on F1 score; (vi) the three external balancing techniques combined outperformed the internal balancing methods of the ML and AutoML; (vii) AutoML tools perform as good as the ML models and in some cases perform even better for handling imbalanced classification when applied with imbalance handling techniques. …”
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Validation of Acetylcholinesterase Inhibition Machine Learning Models for Multiple Species
Published 2023“…We have exhaustively curated the public data for AChE inhibition data and developed machine learning classification models for seven different species. Each set of models were built using up to nine different algorithms for each species and Morgan fingerprints (ECFP6) with an activity cutoff of 1 μM. …”
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Predictive Analysis of Mushroom Toxicity Based Exclusively on Their Natural Habitat.
Published 2025“…<br> <br>Conclusion<br><br>The study concludes that the habitat variable, used in isolation, is insufficient to create a safe and reliable mushroom toxicity classification model. The consistent accuracy of 70.28% does not represent a flaw in the SVM. algorithm, but rather the predictive performance ceiling of the feature itself, whose simplicity and class overlap limit the model's discriminatory ability. …”
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Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for <i>Bacillus subtilis</i> Lipase A
Published 2020“…Our results provide systematic and unbiased reference data at unprecedented scale for a biotechnologically important protein, identify consistently defined hot spot types for evaluating the performance of data-driven protein-engineering approaches, and show that the rigidity theory and ensemble-based approach Constraint Network Analysis yields hot spot predictions with an up to ninefold gain in precision over random classification.…”