相关论文: Automated design of collective variables using sup…

In this article, we propose a new algorithm for supervised learning methods, by which one can both capture the non-linearity in data and also find the best subset model. To produce an enhanced subset of the original variables, an ideal…

Compositional data, where only relative abundances are available, are common in microbiome and other high-throughput sequencing studies. Log ratios between groups of variables serve as key biomarkers in these settings. However, selecting…

Mini-proteins and peptides manifest dynamic conformational fluctuation and involve mutual interconversion among metastable states. A robust mapping of the conformational landscape underlying mini-proteins and peptides often requires…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Support vector classification (SVC) is a classical and well-performed learning method for classification problems. A regularization parameter, which significantly affects the classification performance, has to be chosen and this is usually…

As one of the most popular classifiers, linear SVMs still have challenges in dealing with very large-scale problems, even though linear or sub-linear algorithms have been developed recently on single machines. Parallel computing methods…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

The Support Vector Machine (SVM) of Vapnik (1998) has become widely established as one of the leading approaches to pattern recognition and machine learning. It expresses predictions in terms of a linear combination of kernel functions…

Free energy biasing methods have proven to be powerful tools to accelerate the simulation of important conformational changes of molecules by modifying the sampling measure. However, most of these methods rely on the prior knowledge of…

Molecule- and particle-based simulations provide the tools to test, in microscopic detail, the validity of classical nucleation theory. In this endeavour, determining nucleation mechanisms and rates for phase separation requires an…

In this paper, we use support vector machines (SVM) to develop a machine learning framework to discover phase space structures that distinguish between distinct reaction pathways. The SVM model is trained using data from trajectories of…

This paper explores machine learning (ML) models for classifying lung cancer levels to improve diagnostic accuracy and prognosis. Through parameter tuning and rigorous evaluation, we assess various ML algorithms. Techniques like minimum…

Linear mixed models (LMMs), which incorporate fixed and random effects, are key tools for analyzing heterogeneous data, such as in personalized medicine. Nowadays, this type of data is increasingly wide, sometimes containing thousands of…

Classification and probability estimation are fundamental tasks with broad applications across modern machine learning and data science, spanning fields such as biology, medicine, engineering, and computer science. Recent development of…

Support vector machine (SVM) is a powerful classification method that has achieved great success in many fields. Since its performance can be seriously impaired by redundant covariates, model selection techniques are widely used for SVM…

Computer Vision (CV) classifiers which distinguish and detect nonverbal social human behavior and mental state can aid digital diagnostics and therapeutics for psychiatry and the behavioral sciences. While CV classifiers for traditional and…

We present an efficient coreset construction algorithm for large-scale Support Vector Machine (SVM) training in Big Data and streaming applications. A coreset is a small, representative subset of the original data points such that a models…

Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI),…

Quantum Machine Learning (QML) offers tremendous potential but is currently limited by the availability of qubits. We introduce an innovative approach that utilizes pre-trained neural networks to enhance Variational Quantum Circuits (VQC).…

Purpose: Machine learning is broadly used for clinical data analysis. Before training a model, a machine learning algorithm must be selected. Also, the values of one or more model parameters termed hyper-parameters must be set. Selecting…