24 papers · ranked by Valyu relevance
Jaroslaw Krzywanski, Marcin Sosnowski, Karolina Grabowska, Anna Zylka + 3 more
'Anna Zylka' 'Lukasz Lasek' 'Agnieszka Kijo-Kleczkowska' 'Bongju Kim'] This paper provides a comprehensive review of recent advancements in computational methods for modeling, simulation, and optimization of complex systems in materials engineering, mechanical engineering, and energy systems. We identified key trends…
Jeannette M. Wing
Computational thinking will influence everyone in every field of endeavour. This vision poses a new educational challenge for our society, especially for our children. In thinking about computing, we need to be attuned to the three drivers of our field: science, technology and society. Accelerating technological…
Rohan Chandraghatgi, Hai-Feng Ji, Gail L. Rosen, Bahrad A. Sokhansanj
Recent advances in computational methods provide the promise of dramatically accelerating drug discovery. While math-ematical modeling and machine learning have become vital in predicting drug-target interactions and properties, there is untapped potential in computational drug discovery due to the vast and complex…
Oliver Lee, Malte Gather, Eli Zysman-Colman
We describe a new tool for the efficient management of computational chemistry. Digichem is a program that automates and simplifies nearly the entire computational pipeline, including large-scale batch submission of calculations, analysis and results parsing, the generation of 3D density plots and 2D graphs of…
Desmond J. Higham
I give a brief, non-technical, historical perspective on numerical analysis and optimization. I also touch on emerging trends and future challenges. This content is based on the short presentation that I made at the opening ceremony of The International Conference on Numerical Analysis and Optimization, which was held…
В. В. Аристов, А. В. Строганов
The well-known Turing machine is an example of a theoretical digital computer, and it was the logical basis of constructing real electronic computers. In the present paper we propose an alternative, namely, by formalising arithmetic operations in the ordinary computing device, we attempt to go to the analytical…
Weitang Li, Zhi Yin, Xiaoran Li, Dongqiang Ma + 8 more
Quantum computing, with its superior computational capabilities compared to classical approaches, holds the potential to revolutionize numerous scientific domains, including pharmaceuticals. However, the application of quantum computing for drug discovery has primarily been limited to proof-of-concept studies, which…
Clare Horsman, Susan Stepney, Rob C. Wagner, Viv Kendon
Computing is a high-level process of a physical system. Recent interest in non-standard computing systems, including quantum and biological computers, has brought this physical basis of computing to the forefront. There has been, however, no consensus on how to tell if a given physical system is acting as a computer or…
Authors not listed
The rapid growth of worldwide computing power has transformed in silico chemistry into a discipline that is integrated into the daily work of many chemists. Nowadays, researchers find it increasingly straightforward to predict a wide range of molecular properties and chemi- cal processes at reasonable computational…
Hongyan Zhang, Yu Zhou, Yutao Li, Fu-Yun Li + 1 more
The problem-project-oriented STEM education plays a significant role in training students' ability of innovation. Although the conceive-design-implement-operate (CDIO) approach and the computational thinking (CT) are hot topics in recent decade, there are still two deficiencies: the CDIO approach and CT are discussed…
Jean-Louis Palgen, Angélique Perrillat-Mercerot, Nicoletta Ceres, Emmanuel Peyronnet + 6 more
Mechanistic models are built using knowledge as the primary information source, with well-established biological and physical laws determining the causal relationships within the model. Once the causal structure of the model is determined, parameters must be defined in order to accurately reproduce relevant data.…
Samantha Durdy, Cameron J. Hargreaves, Mark Dennison, Benjamin Wagg + 5 more
The discovery of new materials often requires collaboration between experimental and computational chemists. Web based platforms allow more flexibility in this collaboration by giving access to computational tools without the need for access to computational researchers. We present Liverpool Materials Discovery Server…
Juan P. Franco, Karlo Doroc, Nitin Yadav, Peter Bossaerts + 1 more
The survival of human organisms depends on our ability to solve complex tasks in the face of limited cognitive resources. However, little is known about the factors that drive the complexity of those tasks. Here, building on insights from computational complexity theory, we quantify the computational hardness of…
Qiyuan Zhao, Jiuyang Liang, Zhenli Xu
We propose a harmonic surface mapping algorithm (HSMA) for electrostatic pairwise sums of an infinite number of image charges. The images are induced by point sources within a box due to a specific boundary condition which can be non-periodic. The HSMA first introduces an auxiliary surface such that the contribution of…
Andrew Simmonett, Bernard Brooks, Thomas Darden
Evaluation of noncovalent electrostatic interactions is the dominant bottleneck in classical molecular dynamics simulations, and evaluation of Coulombic matrix elements similarly limits quantum mechanical self consistent field calculations. These difficulties are a result of the Coulomb operator’s slow decay, which…
Erickson Fajiculay, Chao-Ping Hsu
Modeling biochemical systems can provide insights into behaviors that are difficult to observe or understand. It requires software, programming, and understanding of the system to build a model and study it. Softwares exist for systems biology modeling, but most support only certain types of modeling tasks. Desirable…
Shiqiang Zhu, Ting Yu, Tao Xu, Hongyang Chen + 17 more
'Sylvain Gigan' 'Denız Gündüz' 'Ekram Hossain' 'Yaochu Jin' 'Feng‐Huei Lin' 'Бо Лю' 'Zhiguo Wan' 'Ji Zhang' 'Zhifeng Zhao' 'Wentao Zhu' 'Zuoning Chen' 'T.S. Durrani' 'Huaimin Wang' 'Jiangxing Wu' 'Tong‐Yi Zhang' 'Yunhe Pan'] Computing is a critical driving force in the development of human civilization. In recent…
Lorenzo Magnani
Eco-cognitive computationalism sees computation in context, exploiting the ideas developed in those projects that have originated the recent views on embodied, situated, and distributed cognition. Turing’s original intellectual perspective has already clearly depicted the evolutionary emergence in humans of…
Authors not listed
Deriving versatile and robust mechanistic models from experimental data is a key challenge in engineering and natural sciences. This is especially true in chemical reaction engineering, where reactor manufacturers and operators increasingly pursue the development and maintenance of digital twins that rely on frequent…
Peter V. Coveney, Roger R. Highfield
Title: Highlights 1. • When machine learning is applied in ignorance of fundamental laws of nature, it is likely to deliver unreliable answers. 2. • With his colleagues, Peter Coveney has described the computational algorithms best suited for deployment on exascale architectures. 3. • In the exascale era, we will…
Authors not listed
Hybrid machine-learning/molecular-mechanics (ML/MM) methods extend the classical QM/MM paradigm by replacing the quantum desription with neural network interatomic potentials trained to reproduce accurately quantum-mechanical (QM) results. By describing only the chemically active region with ML and the surrounding…
Konrad Hinsen, Daniel Katz
Most of today’s scientific research relies on computers and software for processing scientific information. Examples of such computer-aided research are the analysis of experimental data or the simulation of phenomena based on theoretical models. With the rapid increase of computational power, scientific software has…
Zhipeng Gui, Manzhu Yu, Chaowei Yang, Yunfeng Jiang + 8 more
'Jizhe Xia' 'Qunying Huang' 'Kai Liu' 'Zhenlong Li' 'Mohammed Anowarul Hassan' 'Baoxuan Jin' 'M. Sohel Rahman'] Dust storm has serious disastrous impacts on environment, human health, and assets. The developments and applications of dust storm models have contributed significantly to better understand and predict the…
Beatrix C. Hiesmayr, Marc‐Thorsten Hütt
A recent trend in mathematical modeling is to publish the computer code together with the research findings. Here we explore the formal question, whether and in which sense a computer implementation is distinct from the mathematical model. We argue that, despite the convenience of implemented models, a set of implicit…