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Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…

Fueled by recent accomplishments in quantum computing hardware and software, an increasing number of problems from various application domains are being explored as potential use cases for this new technology. Similarly to classical…

Uncertainty quantification (UQ) has increasing importance in building robust high-performance and generalizable materials property prediction models. It can also be used in active learning to train better models by focusing on getting new…

We propose an effective approach to rapid estimation of the energy spectrum of quantum systems with the use of machine learning (ML) algorithm. In the ML approach (back propagation), the wavefunction data known from experiments is…

First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

A successful Machine Learning (ML) model implementation requires three main components: training dataset, suitable model architecture and training procedure. Given dataset and task, finding an appropriate model might be challenging. AutoML,…

Quantum Machine Learning (QML) is the intersection of two revolutionary fields: quantum computing and machine learning. It promises to unlock unparalleled capabilities in data analysis, model building, and problem-solving by harnessing the…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

Testing and debugging quantum software pose significant challenges due to the inherent complexities of quantum mechanics, such as superposition and entanglement. One challenge is indeterminacy, a fundamental characteristic of quantum…

Machine learning approaches in drug discovery, as well as in other areas of the chemical sciences, benefit from curated datasets of physical molecular properties. However, there is a lack of sufficiently large data collections that include…

Quantum computing (QC) has the potential to revolutionize fields like machine learning, security, and healthcare. Quantum machine learning (QML) has emerged as a promising area, enhancing learning algorithms using quantum computers.…

Experimentally [1-38] and computationally [39-50] validated machine learning (ML) articles are sorted based on the size of the training data: 1-100, 101-10000, and 10000+ in a comprehensive set summarizing legacy and recent advances in the…

Quantum machine learning (QML) has emerged as a promising field that leans on the developments in quantum computing to explore large complex machine learning problems. Recently, some purely quantum machine learning models were proposed such…

The meteoric rise of artificial intelligence in recent years has seen machine learning methods become ubiquitous in modern science, technology, and industry. Concurrently, the emergence of programmable quantum computers, coupled with the…

The advent of material databases provides an unprecedented opportunity to uncover predictive descriptors for emergent material properties from vast data space. However, common reliance on high-throughput ab initio data necessarily inherits…

In this paper, we explore the potential of quantum computing in enhancing malware detection through the application of Quantum Machine Learning (QML). Our main objective is to investigate the performance of the Quantum Support Vector…

Multivariate (MTV) porous materials exhibit unique structural complexities based on diverse spatial arrangements of multiple building block combinations. These materials possess potential synergistic functionalities that exceed the sum of…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

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…