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RESEARCH PAPER · Journal of Cheminformatics · 2020

Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications

Chia‐Hsiu Chen, Kenichi Tanaka, Masaaki Kotera, Kimito Funatsu

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Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applicationsOriginalDeep Learning Total Energies and Orbital Energies of Large Organic Molecules Using Hybridization of Molecular Fingerprints42Progress on open chemoinformatic tools for expanding and exploring the chemical space70Health Condition Estimation of Bearings with Multiple Faults by a Composite Learning-Based Approach5Hydrogen Evolution Prediction for Alternating Conjugated Copolymers Enabled by Machine Learning with Multidimension Fragmentation Descriptors27Development of Solubility Prediction Models with Ensemble Learning30Prediction models with multiple machine learning algorithms for POPs: The calculation of PDMS-air partition coefficient from molecular descriptor27Prediction and Chemical Interpretation of Singlet-Oxygen-Scavenging Activity of Small Molecule Compounds by Using Machine Learning17Klasifikasi Resiko Kehamilan Menggunakan Ensemble Learning berbasis Classification Tree1A Multi-Gene Genetic Programming Model for Predicting Shear Strength of Steel Fiber Concrete Beams18Gradient Boosted Tree model: A fast track tool for predicting the Atmospheric Pressure Chemical Ionization-Mass Spectrometry signal of antipsychotics based on molecular features and experimental settings3A systematic method for selecting molecular descriptors as features when training models for predicting physiochemical properties84Decision tree-based blending method using deep-learning for network management5Chemical-Data-Driven Validation of Physical Theories of Liquid Crystals0Predicting Major Adverse Cardiovascular Events in Acute Coronary Syndrome: A Scoping Review of Machine Learning Approaches18Fluorescence Emission Wavelength QSPR Application with Linear Blending Method in Machine Learning Algorithms0Ensemble-Based Deep Learning Model for Network Traffic Classification41VAERHNN: Voting-averaged ensemble regression and hybrid neural network to investigate potent leads against colorectal cancer19Investigation of the Binding Fraction of PFAS in Human Plasma and Underlying Mechanisms Based on Machine Learning and Molecular Dynamics Simulation63A composite learning approach for multiple fault diagnosis in gears4Machine learning-Enabled Network Traffic Analysis0Machine Learning Methods in Real-World Studies of Cardiovascular Disease20Revolutionizing risk management in banking: Implementation of AI/ML-based gradient boosting machines (GBM) and random forest models for credit risk management4TCMBank: bridges between the largest herbal medicines, chemical ingredients, target proteins, and associated diseases with intelligence text mining67Theoretical Evaluation of Ensemble Machine Learning Techniques27Feature Selection for the Interpretation of Antioxidant Mechanisms in Plant Phenolics15Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure–Activity Relationships16Immediate word recall in cognitive assessment can predict dementia using machine learning techniques21Explainable artificial intelligence: A taxonomy and guidelines for its application to drug discovery45An explainable ensemble machine learning model to elucidate the influential drilling parameters based on rate of penetration prediction34Discovering the Active Ingredients of Medicine and Food Homologous Substances for Inhibiting the Cyclooxygenase-2 Metabolic Pathway by Machine Learning Algorithms7Physics-informed ensemble deep learning framework for improving state of charge estimation of lithium-ion batteries36Stacked ensemble deep learning for pancreas cancer classification using extreme gradient boosting30Vibration Velocity Prediction with Regression and Forecasting Techniques for Axial Piston Pump1Usage of model combination in computational toxicology10Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction33Machine learning-aided discovery of bismuth-based transition metal oxide double perovskites for solar cell applications16Optimizing durability assessment: Machine learning models for depth of wear of environmentally-friendly concrete56Exploring Insights in Biomass and Waste Gasification via Ensemble Machine Learning Models and Interpretability Techniques43Improved fuzzy c-means clustering through ensemble single mean supervised learning1Learning generalizable heuristics for solving vehicle routing problem under distribution shift0Mining Bovine Milk Proteins for DPP-4 Inhibitory Peptides Using Machine Learning and Virtual Proteolysis29NeuTox: A weighted ensemble model for screening potential neuronal cytotoxicity of chemicals based on various types of molecular representations10De Novo Generation and Identification of Novel Compounds with Drug Efficacy Based on Machine Learning20Assessing the effect of ensemble learning algorithms and validation approach on estimating forest aboveground biomass: a case study of natural secondary forest in Northeast China23Optuna Based Hyperparameter Tuning for Improving the Performance Prediction Mortality and Hospital Length of Stay for Stroke Patients6Beyond Amyloid: A Machine Learning-Driven Approach Reveals Properties of Potent GSK-3β Inhibitors Targeting Neurofibrillary Tangles9Advancing grape chemical analysis through machine learning and multi-sensor spectroscopy11Dual ensemble system for polyp segmentation with submodels adaptive selection ensemble3Genetic programming expressions for effluent quality prediction: Towards AI-driven monitoring and management of wastewater treatment plants41Designing Sustainable Hydrophilic Interfaces via Feature Selection from Molecular Descriptors and Time-Domain Nuclear Magnetic Resonance Relaxation Curves9Research on predicting the driving forces of digital transformation in Chinese media companies based on machine learning5Chemical space deconstruction-based dynamic model ensemble architecture for molecular property prediction12A piecewise-linear backbone model for unbonded post-tensioned concrete masonry shear walls5Predictive modeling for design of low elastic modulus and biocompatible β-Ti alloys: A comprehensive machine learning-data driven approach with XGBoost as the key predictor8Enhancing the Performance of Machine Learning and Deep Learning-Based Flood Susceptibility Models by Integrating Grey Wolf Optimizer (GWO) Algorithm53Application of hybridized ensemble learning and equilibrium optimization in estimating damping ratios of municipal solid waste7Explainable AI and tree-based ensemble models: a comparative study in predicting chemical pulmonary toxicity4Stacking: An ensemble learning approach to predict student performance in PISA 202215Predictive model for abdominal liposuction volume in patients with obesity using machine learning in a longitudinal multi-center study in Korea6Designing a Pruning and Merging Method to Achieve Simple Rules for Diabetic Retinopathy Screening with Routine Lab Results0An ensemble multi-ANN approach for virtual oxygen sensing and air leakage prediction in biomass gasification plants10Application of Ensemble Learning Paradigms in Predicting Interfacial Tension of H2/Cushion Gas Systems and the Implications on Subsurface H2 Storage2A Machine Learning Approach for Predicting the Pure-Component Surface Tension of Atmospherically Relevant Organic Compounds6Research on the optimization model of anti-breast cancer candidate drugs based on machine learning3Enhancing fever of unknown origin diagnosis: machine learning approaches to predict metagenomic next-generation sequencing positivity6Machine learning-driven exploration of static dielectric constants in PPO oligomers: Decoding quantitative structure-property relationships and underlying physical mechanisms0Kinetic analysis and machine learning insights in the production of biochar from Artocarpus heterophyllus (jackfruit) through pyrolysis5Integrating artificial intelligence and optimization tools in bed assignment to enhance patient satisfaction under uncertainty4Integrating Bayesian Optimization with Machine Learning for Predicting Interfacial Tension in Quaternary Aqueous Hydrogen Systems: Implications for Underground Hydrogen Storage7An ensemble method associates prepregnancy BMI and maternal ethnicity with key cord blood metabolomic changes in a multi-ethnic cohort from Hawaii1An Efficient and Explainable Ensemble-learning Framework for Early Lung Cancer Biomarkers Detection3Ensemble learning-based artificial intelligence approaches for predicting low-cycle fatigue life for aluminum alloys1Machine Learning and Molecular Simulation Driven Design of Antioxidants for Ester Insulation Oils0Identification of the Most Influential Factors on Student’s Mental Health Using Ensemble Learning and Mutual Information0Prediction of the phase transition temperatures of functional nanostructured liquid crystals: a machine learning method based on small data for the design of self-assembled materials0Hybrid Deep Learning Model for Predicting the Contribution of SMEs to the Economy: A Case Study for Turkey0Advances in machine learning-driven lignin valorization: from dissolution, characterization, to high-value conversion2Augmented optimization of medical side effects—avoiding the crisis of complications with artificial intelligence0Machine learning-based QSPR modeling for predicting the n-octanol/air partition coefficient of polybrominated diphenyl ethers0Spectral Zucchini Index (SZI): A novel Vis/NIR-based machine learning approach for early and asymptomatic detection of zucchini yellow mosaic virus0Flood Risk Assessment in a Data-Scarce Tropical River Basin of the Global South: A Multi-Model Approach0An Overview of Recent Interpretability and Explainability Approaches for Tree-Based Ensembles3Deep learning for assay nuisance compound detection using a gated co-attention graph embedding model (CAGE-Fusion)0Enhancing process safety via interpretable machine learning prediction of organophosphate ester hydrolytic stability1Machine Learning Prediction of the Compressive Bearing Capacity of Concrete-Filled Steel Tubes Using Random Forest0Developing machine learning algorithm for investigating features affecting relative density and shrinkage of printed parts in binder jetting additive manufacturing of Microjet TP-80 ceramic composite powder0Computational Statistical Modeling of Nonlinear Combustion Dynamics: Ensemble Methods Generalization and Predictive Limits0Explainable ensemble machine learning for WWTPs: A systematic review and compliance framework1A comprehensive review of chemoinformatics: From molecular representation to data-driven design1An Explainable Machine Learning-Based QSAR Framework for Predicting Thrombin Inhibitory Activity0Integrating molecular properties and olfactory receptor binding affinities for identifying environmental odorants0

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