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This paper proposes a single form for statistical models that accommodates a broad range of models, from ordinary least squares to agent-based microsimulations. The definition makes it almost trivial to define morphisms to transform and…
We formulate theoretical modeling approaches and develop practical computational simulation methods for investigating the non-equilibrium statistical mechanics of fluid interfaces with passive and active immersed particles. Our approaches…
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…
A complete approach for the determination of the complex constitutive behaviour of textile composites through finite element simulation is presented in this paper. In this work, simulations of different loading cases are carried out on…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
The goal of this presentation is to highlight various computational techniques used to study dynamics of quantum many-body systems. We examine the projection and variable phase methods being applied to multi-channel problems of scattering…
In computer experiments, a mathematical model implemented on a computer is used to represent complex physical phenomena. These models, known as computer simulators, enable experimental study of a virtual representation of the complex…
Tables are widely used with various structures to organize and present data. Recent attempts on table understanding mainly focus on relational tables, yet overlook to other common table structures. In this paper, we propose TUTA, a unified…
The morphogenesis of cells and tissues involves an interplay between chemical signals and active forces on their surrounding surface layers. The complex interaction of hydrodynamics and material flows on such active surfaces leads to…
The simulation of morphogenetic problems requires the simultaneous and coupled simulation of signalling and tissue dynamics. A cellular resolution of the tissue domain is important to adequately describe the impact of cell-based events,…
Cell-based, mathematical modeling of collective cell behavior has become a prominent tool in developmental biology. Cell-based models represent individual cells as single particles or as sets of interconnected particles, and predict the…
The majority of solid tumours arise in epithelia and therefore much research effort has gone into investigating the growth, renewal and regulation of these tissues. Here we review different mathematical and computational approaches that…
Tracking individual cells in live-cell imaging provides fundamental insights, inevitable for studying causes and consequences of phenotypic heterogeneity, responses to changing environmental conditions or stressors. Microbial cell tracking,…
We give a detailed treatment of the ``bit-model'' of computability and complexity of real functions and subsets of R^n, and argue that this is a good way to formalize many problems of scientific computation. In the introduction we also…
We present an automated framework for constructing Taylor series expansions of rovibrational kinetic and potential energy operators for arbitrary molecules, internal coordinate systems, and molecular frame embedding conditions. Expressing…
Simulations are valuable tools for empirically evaluating the properties of statistical methods and are primarily employed in methodological research to draw general conclusions about methods. In addition, they can often be useful to…
For many-particle systems defined on lattices we investigate the global structure of effective Hamiltonians and observables obtained by means of a suitable basis transformation. We study transformations which lead to effective Hamiltonians…
(abridged) In this paper, we present the issues we consider as essential as far as the statistical mechanics of finite systems is concerned. In particular, we emphasis our present understanding of phase transitions in the framework of…
The method to calculate the grand partition function of a particle system, in which constituents interact with each other via potential, that include repulsive and attractive components, is proposed. The cell model, which was introduced to…
A major goal of modern computational biology is to simulate the collective behaviour of large cell populations starting from the intricate web of molecular interactions occurring at the microscopic level. In this paper we describe a…