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A modular, maintainable and extensible particle beam simulation architecture is presented. Design considerations for single particle, multi particle, and rms envelope simulations (in two and three dimensions) are outlined. Envelope…

Computational Physics · Physics 2007-05-23 Nicholas D. Pattengale , Christopher K. Allen

Molecule design is a fundamental problem in molecular science and has critical applications in a variety of areas, such as drug discovery, material science, etc. However, due to the large searching space, it is impossible for human experts…

Machine Learning · Computer Science 2022-03-29 Yuanqi Du , Tianfan Fu , Jimeng Sun , Shengchao Liu

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

Chemical Physics · Physics 2026-02-24 Valerii Andreichev , Jindra Dušek , Markus Meuwly , Jeremy O. Richardson

The data produced by the future space-based millihertz gravitational-wave detector LISA will require nontrivial pre-processing, which might affect the science results. It is crucial to demonstrate the feasibility of such processing…

Instrumentation and Methods for Astrophysics · Physics 2023-05-22 Jean-Baptiste Bayle , Olaf Hartwig , Marc Lilley , Aurélien Hees , Christian Chapman-Bird , Graham Woan , Peter Wolf

The ability of a cell to communicate with its environment is essential for key cellular functions like replication, metabolism, or cell fate decisions. The involved molecular mechanisms are highly dynamic and difficult to capture…

Human-Computer Interaction · Computer Science 2025-09-11 Lena Cibulski , Fiete Haack , Adelinde Uhrmacher , Stefan Bruckner

Cultured meat has the potential to provide a complementary meat industry with reduced environmental, ethical, and health impacts. However, major technological challenges remain which require time- and resource-intensive research and…

Computers and Society · Computer Science 2024-10-24 Michael E. Todhunter , Sheikh Jubair , Ruchika Verma , Rikard Saqe , Kevin Shen , Breanna Duffy

Many creative ideas are being proposed for image sensor designs, and these may be useful in applications ranging from consumer photography to computer vision. To understand and evaluate each new design, we must create a corresponding image…

Computer Vision and Pattern Recognition · Computer Science 2017-10-11 Haomiao Jiang , Qiyuan Tian , Joyce Farrell , Brian Wandell

In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for…

Machine learning and AI have been recently embraced by many companies. Machine Learning Operations, (MLOps), refers to the use of continuous software engineering processes, such as DevOps, in the deployment of machine learning models to…

Software Engineering · Computer Science 2024-10-01 Abhijit Chakraborty , Suddhasvatta Das , Kevin Gary

We investigate coresets - succinct, small summaries of large data sets - so that solutions found on the summary are provably competitive with solution found on the full data set. We provide an overview over the state-of-the-art in coreset…

Machine Learning · Statistics 2017-06-06 Olivier Bachem , Mario Lucic , Andreas Krause

Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and…

Chemical Physics · Physics 2025-05-13 Junfan Xia , Yaolong Zhang , Bin Jiang

This scientific paper explores two distinct approaches for identifying and approximating the simulation model, particularly in the context of the snap process crucial to medical device assembly. Simulation models play a pivotal role in…

Machine Learning · Computer Science 2023-09-27 Fatemeh Kakavandi

In recent years, machine learning has transitioned from a field of academic research interest to a field capable of solving real-world business problems. However, the deployment of machine learning models in production systems can present a…

Machine Learning · Computer Science 2022-05-20 Andrei Paleyes , Raoul-Gabriel Urma , Neil D. Lawrence

Single-cell technologies are revolutionizing the entire field of biology. The large volumes of data generated by single-cell technologies are high-dimensional, sparse, heterogeneous, and have complicated dependency structures, making…

Over the last two decades, scientific literature has been blooming with various means of simulating epithelial cell colonies. Each of these simulations can be separated by their respective efficiency (expressed in terms of consumed…

Computational Physics · Physics 2022-12-20 Kevin Höllring , Ana-Sunčana Smith

Simulators are a critical component of modern robotics research. Strategies for both perception and decision making can be studied in simulation first before deployed to real world systems, saving on time and costs. Despite significant…

Machine Learning · Computer Science 2020-11-19 Bhairav Mehta , Ankur Handa , Dieter Fox , Fabio Ramos

Advances in imaging methods such as electron microscopy, tomography and other modalities are enabling high-resolution reconstructions of cellular and organelle geometries. Such advances pave the way for using these geometries for…

3D meshes are a fundamental representation widely used in computer science and engineering. In robotics, they are particularly valuable because they capture objects in a form that aligns directly with how robots interact with the physical…

Robotics · Computer Science 2026-01-01 Qian Wang , Omar Abdellall , Tony Gao , Xiatao Sun , Daniel Rakita

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Machine Learning · Computer Science 2021-08-19 Karl Otness , Arvi Gjoka , Joan Bruna , Daniele Panozzo , Benjamin Peherstorfer , Teseo Schneider , Denis Zorin

Large Language Models (LLMs) are becoming ubiquitous to create intelligent virtual assistants that assist users in interacting with a system, as exemplified in marketing. Although LLMs have been discussed in Modeling & Simulation (M&S), the…

Human-Computer Interaction · Computer Science 2024-09-25 Philippe J. Giabbanelli , Jose J. Padilla , Ameeta Agrawal