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Quantum computing applications are an emerging field in high-energy physics. Its ambitious fusion with artificial intelligence is expected to deliver significant efficiency gains over existing methods and/or enable computation from a…
Most chemical processes, such as distillation, absorption, extraction, and catalytic reactions, are extremely complex processes that are affected by multiple factors. The relationships between their input variables and output variables are…
Artificial intelligence (AI) has been transforming the practice of drug discovery in the past decade. Various AI techniques have been used in a wide range of applications, such as virtual screening and drug design. In this survey, we first…
Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…
Anomaly detection is used for identifying data that deviate from `normal' data patterns. Its usage on classical data finds diverse applications in many important areas like fraud detection, medical diagnoses, data cleaning and surveillance.…
Large language models (LLMs) have made impressive progress in chemistry applications. However, the community lacks an LLM specifically designed for chemistry. The main challenges are two-fold: firstly, most chemical data and scientific…
We explore the effectiveness and reliability of an artificial intelligence (AI)-based grading system for a handwritten general chemistry exam, comparing AI-assigned scores to human grading across various types of questions. Exam pages and…
Machine learning has witnessed remarkable breakthroughs in recent years. As machine learning permeates various aspects of daily life, individuals and organizations increasingly interact with these systems, exhibiting a wide range of social…
Machine learning is now used in many applications thanks to its ability to predict, generate, or discover patterns from large quantities of data. However, the process of collecting and transforming data for practical use is intricate. Even…
Today we live in the age of artificial intelligence and machine learning; from small startups to HW or SW giants, everyone wants to build machine intelligence chips, applications. The task, however, is hard: not only because of the size of…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…
Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine…
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke properties. Despite the growing number…
The emergence and continued reliance on the Internet and related technologies has resulted in the generation of large amounts of data that can be made available for analyses. However, humans do not possess the cognitive capabilities to…
Fuelled by increasing computer power and algorithmic advances, machine learning techniques have become powerful tools for finding patterns in data. Since quantum systems produce counter-intuitive patterns believed not to be efficiently…
Much research is done on data analytics and machine learning. In industrial processes large amounts of data are available and many researchers are trying to work with this data. In practical approaches one finds many pitfalls restraining…
Artificial Intelligence (AI) or Machine Learning (ML) systems have been widely adopted as value propositions by companies in all industries in order to create or extend the services and products they offer. However, developing AI/ML systems…
As AI systems become more capable, widely deployed, and increasingly autonomous in critical areas such as cybersecurity, biological research, and healthcare, ensuring their safety and alignment with human values is paramount. Machine…
Nowadays, considering the speed of the processes and the amount of data used in cyber defense, it cannot be expected to have an effective defense by using only human power without the help of automation systems. However, for the effective…
In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…