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Over the last decade, Computer Vision, the branch of Artificial Intelligence aimed at understanding the visual world, has evolved from simply recognizing objects in images to describing pictures, answering questions about images, aiding…
To harness the potential of advanced computing technologies, efficient (real time) analysis of large amounts of data is as essential as are front-line simulations. In order to optimise this process, experts need to be supported by…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Modern cyber security operations collect an enormous amount of logging and alerting data. While analysts have the ability to query and compute simple statistics and plots from their data, current analytical tools are too simple to admit…
Quantum computers offer promising approaches to various fields. To use current noisy quantum computers, developers need to examine the compilation of a logical circuit, the status of available hardware, and noises in results. As those tasks…
Over the past decade, Artificial Intelligence has significantly advanced, mostly driven by large-scale neural approaches. However, in the chemical process industry, where safety is critical, these methods are often unsuitable due to their…
Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule…
Artificial intelligence (AI) and data science are transforming chemical research, yet few formal courses are tailored to synthetic and experimental chemists, who often face steep entry barriers due to limited coding experience and lack of…
HEP-Frame is a new C++ package designed to efficiently perform analyses of data sets from a very large number of events, like those available at the Large Hadron Collider (LHC) at CERN, Geneva. It mainly targets high performance servers and…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
We investigate the dynamics of chemical reaction networks (CRNs) with the goal of deriving an upper bound on their reaction rates. This task is challenging due to the nonlinear nature and discrete structure inherent in CRNs. To address…
This preprint presents a web app (essentially a web page-based program) with which two or more users (peers) can view and handle 3D molecular structures in a concurrent, interactive way through their web browsers. This means they can share…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
ECHO (Evaluation of Chat, Human behavior, and Outcomes) is an open research platform designed to support reproducible, mixed-method studies of human interaction with both conversational AI systems and Web search engines. It enables…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
We review recent progress made in quantum information processing (QIP) which can be applied in the simulation of quantum systems and chemical phenomena. The review is focused on quantum algorithms which are useful for quantum simulation of…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Demonstrating quantum advantage has been a pressing challenge in the field. Most claimed quantum speedups rely on a subroutine in which classical information can be accessed in a coherent quantum manner, which imposes a crucial constraint…