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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…
Multi-principal element alloys (MPEAs) are produced by combining metallic elements in what is a diverse range of proportions. MPEAs reported to date have revealed promising performance due to their exceptional mechanical properties.…
We use machine learning algorithms to detect the crystalline phase in undercooled melts in molecular dynamics simulations. Our classification method is based on local conformation and environmental fingerprints of individual monomers. In…
We present the first unsupervised deep learning method for pollen analysis using bright-field microscopy. Using a modest dataset of 650 images of pollen grains collected from honey, we achieve family level identification of pollen. We embed…
With the development of technology, the chemical production process is becoming increasingly complex and large-scale, making fault detection particularly important. However, current detective methods struggle to address the complexities of…
In recent years, there are various methods of estimating Biological Age (BA) have been developed. Especially with the development of machine learning (ML), there are more and more types of BA predictions, and the accuracy has been greatly…
This study proposes an Artificial Intelligence (AI) driven methodology for predicting a combination of brazed ceramic-metal composite materials. Multiple machine learning (ML) algorithms are compared with the deep learning (DL) model. The…
This paper illustrates an application of machine learning (ML) within a complex system that performs grade estimation. In surface mining, assay measurements taken from production drilling often provide useful information that allows…
Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…
Methane is a potent greenhouse gas and a major driver of climate change, making its timely detection critical for effective mitigation. Machine learning (ML) deployed onboard satellites can enable rapid detection while reducing downlink…
Adequately generating and evaluating prediction models based on supervised machine learning (ML) is often challenging, especially for less experienced users in applied research areas. Special attention is required in settings where the…
Refractory high-entropy alloys can function at temperatures exceeding those of nickel-based superalloys. Aluminum, as an alloying element, contributes multiple advantageous characteristics to various high-temperature alloys. The Aluminum…
miRNA and gene expression profiles have been proved useful for classifying cancer samples. Efficient classifiers have been recently sought and developed. A number of attempts to classify cancer samples using miRNA/gene expression profiles…
Machine learning has been applied to the problem of X-ray diffraction phase prediction with promising results. In this paper, we describe a method for using machine learning to predict crystal structure phases from X-ray diffraction data of…
Recently, Machine Learning (ML) methods are built-in as an important component in many smart agriculture platforms. In this paper, we explore the new combination of advanced ML methods for creating a smart agriculture platform where farmers…
Email phishing has become more prevalent and grows more sophisticated over time. To combat this rise, many machine learning (ML) algorithms for detecting phishing emails have been developed. However, due to the limited email data sets on…
The predictive capabilities of machine learning (ML) models used in materials discovery are typically measured using simple statistics such as the root-mean-square error (RMSE) or the coefficient of determination ($r^2$) between…
In an era of escalating cyber threats, malware poses significant risks to individuals and organizations, potentially leading to data breaches, system failures, and substantial financial losses. This study addresses the urgent need for…
Existing screening tools for early detection of autism are expensive, cumbersome, time-intensive, and sometimes fall short in predictive value. In this work, we apply Machine Learning (ML) to gold standard clinical data obtained across…
We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…