相关论文: ToxicBlend: Virtual Screening of Toxic Compounds w…

Substance abuse is the unrestrained and detrimental use of psychoactive chemical substances, unauthorized drugs, and alcohol. Continuous use of these substances can ultimately lead a human to disastrous consequences. As patients display a…

Intrusion Detection Systems (IDSs) must maintain high detection sensitivity while operating under strict false-positive constraints, a challenge intensified by class imbalance and heterogeneous IoT traffic. This work investigates whether…

As toxic language becomes nearly pervasive online, there has been increasing interest in leveraging the advancements in natural language processing (NLP), from very large transformer models to automatically detecting and removing toxic…

Prediction of critical temperature $(T_c)$ of a superconductor remains a significant challenge in condensed matter physics. While the BCS theory explains superconductivity in conventional superconductors, there is no framework to predict…

The combination of multiple classifiers using ensemble methods is increasingly important for making progress in a variety of difficult prediction problems. We present a comparative analysis of several ensemble methods through two case…

Ensemble learning is a standard approach to building machine learning systems that capture complex phenomena in real-world data. An important aspect of these systems is the complete and valid quantification of model uncertainty. We…

Virtual screening of large compound libraries to identify potential hit candidates is one of the earliest steps in drug discovery. As the size of commercially available compound collections grows exponentially to the scale of billions,…

Virtual Diagnostic (VD) is a computational tool based on deep learning that can be used to predict a diagnostic output. VDs are especially useful in systems where measuring the output is invasive, limited, costly or runs the risk of…

Extracting drug use information from unstructured Electronic Health Records remains a major challenge in clinical Natural Language Processing. While Large Language Models demonstrate advancements, their use in clinical NLP is limited by…

In this paper, we describe a dataset relating to cellular and physical conditions of patients who are operated upon to remove colorectal tumours. This data provides a unique insight into immunological status at the point of tumour removal,…

In the realm of consumer lending, accurate credit default prediction stands as a critical element in risk mitigation and lending decision optimization. Extensive research has sought continuous improvement in existing models to enhance…

Biopharmaceutical products, particularly monoclonal antibodies (mAbs), have gained prominence in the pharmaceutical market due to their high specificity and efficacy. As these products are projected to constitute a substantial portion of…

Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical…

In machine learning (ML), ensemble methods such as bagging, boosting, and stacking are widely-established approaches that regularly achieve top-notch predictive performance. Stacking (also called "stacked generalization") is an ensemble…

Machine learning (ML) is widely used to explore crystal materials and predict their properties. However, the training is time-consuming for deep-learning models, and the regression process is a black box that is hard to interpret. Also, the…

In this paper, we consider ensemble classifiers, that is, machine learning based classifiers that utilize a combination of scoring functions. We provide a framework for categorizing such classifiers, and we outline several ensemble…

Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

The contribution of this work is twofold: (1) We introduce a collection of ensemble methods for time series forecasting to combine predictions from base models. We demonstrate insights on the power of ensemble learning for forecasting,…

In adversarial machine learning, new defenses against attacks on deep learning systems are routinely broken soon after their release by more powerful attacks. In this context, forensic tools can offer a valuable complement to existing…

Virtual screening aims to find desirable compounds from chemical library by using computational methods. For this purpose with machine learning, model outputs that can be interpreted as predictive probability will be beneficial, in that a…