相关论文: Virtual screening with support vector machines and…

Machine-learning models based on a point-cloud representation of a physical object are ubiquitous in scientific applications and particularly well-suited to the atomic-scale description of molecules and materials. Among the many different…

Advances in statistical learning theory present the opportunity to develop statistical models of quantum many-body systems exhibiting remarkable predictive power. The potential of such ``theory-thin'' approaches is illustrated with the…

This work presents an approach for automating the discretization and approximation procedures in constructing digital representations of composites from Micro-CT images featuring intricate microstructures. The proposed method is guided by…

We propose a new kernel for biological sequences which borrows ideas and techniques from information theory and data compression. This kernel can be used in combination with any kernel method, in particular Support Vector Machines for…

In \cite{simon2023algorithms} we introduced four algorithms for the training of neural support vector machines (NSVMs) and demonstrated their feasibility. In this note we introduce neural quantum support vector machines, that is, NSVMs with…

We use a support vector regressor based on a projected quantum kernel method to predict the density structure of 1D fermionic systems of interest in quantum chemistry and quantum matter. The kernel is built on with the observables of a…

Understanding the computations of convolutional neural networks requires effective visualization of their kernels. While maximal activation methods have proven successful in highlighting the preferred features of 2D convolutional kernels,…

Drug development is an expensive and time-consuming process where thousands of chemical compounds are being tested in order to find those possessing drug-like properties while being safe and effective. One of key parts of the early drug…

This work endeavors to juxtapose the efficacy of machine learning algorithms within classical and quantum computational paradigms. Particularly, by emphasizing on Support Vector Machines (SVM), we scrutinize the classification prowess of…

Support vector machine algorithms are considered essential for the implementation of automation in a radio access network. Specifically, they are critical in the prediction of the quality of user experience for video streaming based on…

The term "CoRE kernel" stands for correlation-resemblance kernel. In many applications (e.g., vision), the data are often high-dimensional, sparse, and non-binary. We propose two types of (nonlinear) CoRE kernels for non-binary sparse data…

Virtual screening (VS) is an essential technique for understanding biomolecular interactions, particularly, drug design and discovery. The best-performing VS models depend vitally on three-dimensional (3D) structures, which are not…

The use of kernel functions is a common technique to extract important features from data sets. A quantum computer can be used to estimate kernel entries as transition amplitudes of unitary circuits. Quantum kernels exist that, subject to…

Learning a distance metric from the given training samples plays a crucial role in many machine learning tasks, and various models and optimization algorithms have been proposed in the past decade. In this paper, we generalize several…

Most machine learning algorithms, such as classification or regression, treat the individual data point as the object of interest. Here we consider extending machine learning algorithms to operate on groups of data points. We suggest…

In this paper, we introduce a new image representation based on a multilayer kernel machine. Unlike traditional kernel methods where data representation is decoupled from the prediction task, we learn how to shape the kernel with…

Ensemble methods such as boosting combine multiple learners to obtain better prediction than could be obtained from any individual learner. Here we propose a principled framework for directly constructing ensemble learning methods from…

This article concerns testing for equality of distribution between groups. We focus on screening variables with shared distributional features such as common support, modes and patterns of skewness. We propose a Bayesian testing method…

Deep learning methods have predominantly been applied to large artificial neural networks. Despite their state-of-the-art performance, these large networks typically do not generalize well to datasets with limited sample sizes. In this…

The parameters of support vector machines (SVMs) such as the penalty parameter and the kernel parameters have a great impact on the classification accuracy and the complexity of the SVM model. Therefore, the model selection in SVM involves…