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Markov state models (MSMs) have been demonstrated to be a powerful method for computationally studying intramolecular processes such as protein folding and macromolecular conformational changes. In this article, we present a new approach to…
Modeling processes are the activities of capturing and representing processes and control of their dynamic behavior. Desired features of the model include capture of relevant aspects of a real phenomenon, understandability, and completeness…
Statistical learning algorithms are finding more and more applications in science and technology. Atomic-scale modeling is no exception, with machine learning becoming commonplace as a tool to predict energy, forces and properties of…
We construct a tensor model for nematic phases of bent-core molecules from molecular theory. The form of free energy is determined by molecular symmetry, which includes the couplings and derivatives of a vector and two second-order tensors,…
We construct multi-field generalisations of the Cosserat continuum model on the basis of the square lattice model that takes into account rotational degree of freedom of microstructural elements. This approach allows us to model not only…
Computational multiscale modeling encompasses a wide range of end-products and a great number of technological applications. This paper provides an overview of the computational multiscale modeling approach based on the utilization of MBN…
Regular, automated testing is a foundational principle of modern software development. Numerous widely-used continuous integration systems exist, but they are often not suitable for the unique needs of scientific simulation software. Here…
This work presents some characteristics of MoNet, a digital platform for the modeling and visualization of complex systems. Emphasis is on the ideas that allowed the successful progressive development of this modeling platform, which goes…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
Many organizations seek to ensure that machine learning (ML) and artificial intelligence (AI) systems work as intended in production but currently do not have a cohesive methodology in place to do so. To fill this gap, we propose MLTE…
The construction of computer models (mathematical models implemented in computer codes), with respect to observed phenomena, is usually undertaken by building different variants depending on modeller sensibility, and choosing the one…
Mathematical models implemented on a computer have become the driving force behind the acceleration of the cycle of scientific processes. This is because computer models are typically much faster and economical to run than physical…
Research on quality issues of business process models has recently begun to explore the process of creating process models by analyzing the modeler's interactions with the modeling environment. In this paper we aim to complement previous…
Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However,…
This survey is on recent advancements in the intersection of physical modeling and machine learning. We focus on the modeling of nonlinear systems which are closer to electric motors. Survey on motor control and fault detection in operation…
Lattice structures have great potential for several application fields ranging from medical and tissue engineering to aeronautical one. Their development is further speeded up by the continuing advances in additive manufacturing…
Many complex engineering systems consist of multiple subsystems that are developed by different teams of engineers. To analyse, simulate and control such complex systems, accurate yet computationally efficient models are required. Modular…
As semiconductor devices scale to new dimensions, the materials and designs become more dependent on atomic details. NEMO5 is a nanoelectronics modeling package designed for comprehending the critical multi-scale, multi-physics phenomena…
Context: The importance of the feature modeling for the software product lines considering the modeling and management of the variability. Objective: Define a protocol to conduct a systematic mapping study to summarize and synthesize the…
Structural equation models (SEMs) have been widely adopted for inference of causal interactions in complex networks. Recent examples include unveiling topologies of hidden causal networks over which processes such as spreading diseases, or…