相关论文: A Comparative Analysis of the Ensemble Methods for…

Ensemble models often achieve higher accuracy than single learners, but their ability to maintain small generalization gaps is not always well understood. This study examines how ensembles balance accuracy and overfitting across four…

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Recommending appropriate algorithms to a classification problem is one of the most challenging issues in the field of data mining. The existing algorithm recommendation models are generally constructed on only one kind of meta-features by…

The integration of large language models (LLMs) into materials science offers a transformative opportunity to streamline computational workflows, yet current agentic systems remain constrained by rigid, carefully crafted domain-specific…

The estimation of uncertainties associated with predictions from quantitative structure-activity relationship (QSAR) models can accelerate the drug discovery process by identifying promising experiments and allowing an efficient allocation…

Ensemble and auxiliary tasks are both well known to improve the performance of machine learning models when data is limited. However, the interaction between these two methods is not well studied, particularly in the context of deep…

Estimating conditional average dose responses (CADR) is an important but challenging problem. Estimators must correctly model the potentially complex relationships between covariates, interventions, doses, and outcomes. In recent years, the…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

We investigate ensemble methods for prediction in an online setting. Unlike all the literature in ensembling, for the first time, we introduce a new approach using a meta learner that effectively combines the base model predictions via…

Image restoration has experienced significant advancements due to the development of deep learning. Nevertheless, it encounters challenges related to ill-posed problems, resulting in deviations between single model predictions and…

Quantum neural networks hold significant promise for numerous applications, particularly as they can be executed on the current generation of quantum hardware. However, due to limited qubits or hardware noise, conducting large-scale…

Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Deep learning has proven to be an effective approach in the field of Human activity recognition (HAR), outperforming other architectures that require manual feature engineering. Despite recent advancements, challenges inherent to HAR data,…

Disordered proteins play essential roles in myriad cellular processes, yet their structural characterization remains a major challenge due to their dynamic and heterogeneous nature. We here present a community-driven initiative to address…

Timely assessment of compound toxicity is one of the biggest challenges facing the pharmaceutical industry today. A significant proportion of compounds identified as potential leads are ultimately discarded due to the toxicity they induce.…

Ensemble methods have been widely applied in Reinforcement Learning (RL) in order to enhance stability, increase convergence speed, and improve exploration. These methods typically work by employing an aggregation mechanism over actions of…

This paper explores the problem of clustering ensemble, which aims to combine multiple base clusterings to produce better performance than that of the individual one. The existing clustering ensemble methods generally construct a…

Ensemble methods in machine learning aim to improve prediction accuracy by combining multiple models. This is achieved by ensuring diversity among predictors to capture different data aspects. Homogeneous ensembles use identical models,…

Quantitative structure-activity relationship (QSAR) modelling is effective 'bridge' to search the reliable relationship related bioactivity to molecular structure. A QSAR classification model contains a lager number of redundant, noisy and…