相关论文: LevelScheme: A level scheme drawing and scientific…

The gradient scheme framework is based on a small number of properties and encompasses a large number of numerical methods for diffusion models. We recall these properties and develop some new generic tools associated with the gradient…

Game level editing is the process of constructing a full game level starting from 3D asset libraries, e.g. 3d models, textures, shaders, scripts. In level editing, designers define the look and behavior of the whole level by placing…

ML4Chem is an open-source machine learning library for chemistry and materials science. It provides an extendable platform to develop and deploy machine learning models and pipelines and is targeted to the non-expert and expert users.…

Nonlinear mixed effects modeling is a powerful tool when analyzing data from several entities in an experiment. In this paper, we present NLMEModeling, a package for mixed effects modeling in Wolfram Mathematica. NLMEModeling supports mixed…

We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from 3D structure and/or connectivity information, it includes…

FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free…

For many applications, we need to use techniques to represent convex shapes and objects. In this work, we use level set method to represent shapes and find a necessary and sufficient condition on the level set function to guarantee the…

A statistical model is a mathematical representation of an often simplified or idealised data-generating process. In this paper, we focus on a particular type of statistical model, called linear mixed models (LMMs), that is widely used in…

We introduce the nivel2 software for multi-level modelling. Multi-level modelling is a modelling paradigm where a model element may be simultaneously a type for and an instance of other elements under some constraints. This contrasts…

The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…

We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…

Large Language Models (LLMs) are increasingly being adopted as tools for learning; however, most tools remain text-only, limiting their usefulness for domains where visualizations are essential, such as mathematics. Recent work shows that…

CalcHEP is a package for computation of Feynman diagrams and integration over multi-particle phase space. The main idea prescribed into CalcHEP is to make available passing on from Lagrangians to the final distributions effectively with a…

This article introduces a software package release for geometrically reasoning about the \textit{safety} desiderata of (complex) dynamical systems via level set methods. In emphasis, safety is analyzed with Hamilton-Jacobi equations. In…

Structural equation modeling (SEM) is a popular tool in the social and behavioural sciences, where it is being applied to ever more complex data types. The high-dimensional data produced by modern sensors, brain images, or (epi)genetic…

Shape optimization involves the minimization of a cost function defined over a set of shapes, often governed by a partial differential equation (PDE). In the absence of closed-form solutions, one relies on numerical methods to approximate…

This work introduces a new software package `Sesame' for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain…

Many interfacial phenomena in physical and biological systems are dominated by high order geometric quantities such as curvature. Here a semi-implicit method is combined with a level set jet scheme to handle stiff nonlinear advection…

Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…

In software engineering processes, systems are first specified using a modeling language such as UML. These initial designs are often collaboratively created, many times in meetings where different domain experts use whiteboards, paper or…