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

A powerful way to improve performance in machine learning is to construct an ensemble that combines the predictions of multiple models. Ensemble methods are often much more accurate and lower variance than the individual classifiers that…

This paper presents a novel approach for predicting molecular properties with high accuracy without the need for extensive pre-training. Employing ensemble learning and supervised fine-tuning of BERT, RoBERTa, and XLNet, our method…

Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…

Ensembling neural networks is a long-standing technique for improving the generalization error of neural networks by combining networks with orthogonal properties via a committee decision. We show that this technique is an ideal fit for…

Post-traumatic stress disorder (PTSD) is a significant mental health challenge that affects individuals exposed to traumatic events. Early detection and effective intervention for PTSD are crucial, as it can lead to long-term psychological…

Ensemble Learning methods combine multiple algorithms performing the same task to build a group with superior quality. These systems are well adapted to the distributed setup, where each peer or machine of the network hosts one algorithm…

Speech classification has attracted increasing attention due to its wide applications, particularly in classifying physical and mental states. However, these tasks are challenging due to the high variability in speech signals. Ensemble…

Early detection of patients vulnerable to infections acquired in the hospital environment is a challenge in current health systems given the impact that such infections have on patient mortality and healthcare costs. This work is focused on…

Diabetes is currently one of the most common, dangerous, and costly diseases in the world that is caused by an increase in blood sugar or a decrease in insulin in the body. Diabetes can have detrimental effects on people's health if…

For many practical, high-risk applications, it is essential to quantify uncertainty in a model's predictions to avoid costly mistakes. While predictive uncertainty is widely studied for neural networks, the topic seems to be under-explored…

Several machine learning techniques for accurate detection of skin cancer from medical images have been reported. Many of these techniques are based on pre-trained convolutional neural networks (CNNs), which enable training the models based…

It remains a challenging task to generate a vast variety of novel compounds with desirable pharmacological properties. In this work, a generative network complex (GNC) is proposed as a new platform for designing novel compounds, predicting…

To address the increasing need for efficient and accurate content moderation, we propose an efficient and lightweight deep classification ensemble structure. Our approach is based on a combination of simple visual features, designed for…

Quantum ensemble classification has significant applications in discrimination of atoms (or molecules), separation of isotopic molecules and quantum information extraction. However, quantum mechanics forbids deterministic discrimination…

In this review we address to what extent computational techniques can augment our ability to predict toxicity. The first section provides a brief history of empirical observations on toxicity dating back to the dawn of Sumerian…

We propose a novel, succinct, and effective approach for distribution prediction to quantify uncertainty in machine learning. It incorporates adaptively flexible distribution prediction of $\mathbb{P}(\mathbf{y}|\mathbf{X}=x)$ in regression…

Breast cancer is one of the leading causes of death across the world in women. Early diagnosis of this type of cancer is critical for treatment and patient care. Computer-aided detection (CAD) systems using convolutional neural networks…

Effective credit risk management is fundamental to financial decision-making, requiring robust models to predict default probabilities and classify financial entities. Traditional machine learning approaches face significant challenges when…

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Forecasts of the trajectory of an infectious agent can help guide public health decision making. A traditional approach to forecasting fits a computational model to structured data and generates a predictive distribution. However, human…