Related papers: Multi-physics Extension of OpenFMO Framework
In therapeutic design, balancing various physiochemical properties is crucial for molecule development, similar to how Multiparameter Optimization (MPO) evaluates multiple variables to meet a primary goal. While many molecular features can…
In a new type of automated parts-to-picker warehouse system - a Robotic Mobile Fulfillment System (RMFS) - robots are sent to transport pods (movable shelves) to human operators at stations to pick/put items from/to pods. There are many…
Quantum effects such as the environment assisted quantum transport (ENAQT) displayed in photosynthetic Fenna-Mathews-Olson (FMO) complex has been simulated on analog quantum simulators. Digital quantum simulations offer greater universality…
We describe a broadband ferromagnetic resonance spectrometer for scientific and educational applications with a frequency range up to 30 GHz. It is built with low-cost components available off-the-shelf and utilizes 3D printed parts for…
Businesses, particularly small and medium-sized enterprises, aiming to start up in Model-Based Design (MBD) face difficult choices from a wide range of methods, notations and tools before making the significant investments in planning,…
Simflowny is an open platform which automatically generates parallel code of scientific dynamical models for different simulation frameworks. Here we present major upgrades on this software to support an extended set of families of models,…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
Foundation Models (FMs) have become essential components in modern software systems, excelling in tasks such as pattern recognition and unstructured data processing. However, their capabilities are complemented by the precision,…
The human neuromuscular system consisting of skeletal muscles and neural circuits is a complex system that is not yet fully understood. Surface electromyography (EMG) can be used to study muscle behavior from the outside. Computer…
Optically levitated particles are used in a wide range of experiments to explore both fundamental physics and to act as sensors to a variety of external forces. One field of particular interest that these particles can be used to…
Scientific open-source software (OSS) has greatly benefited research communities through its transparent and collaborative nature. Given its critical role in scientific research, ensuring the sustainability of such software has become…
This paper presents the design of the MuPIF distributed, multi-physics simulation platform and its performance in the context of the H2020 Composelector project. The description of MuPIF's model and data interfaces provides implementation…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
The emergence of Multimodal Large Language Models ((M)LLMs) has ushered in new avenues in artificial intelligence, particularly for autonomous driving by offering enhanced understanding and reasoning capabilities. This paper introduces…
The complexity of modern cosmic ray observatories and the rich data sets they capture often require a sophisticated software framework to support the simulation of physical processes, detector response, as well as reconstruction and…
Point multipole expansions are widely used to gain physical insight into complex distributions of charges and to reduce the cost of computing interactions between such distributions. However, practical applications that typically retain…
The process of setting up and successfully running Molecular Dynamics Simulations (MDS) is outlined to be incredibly labour and computationally expensive with a very high barrier to entry for newcomers wishing to utilise the benefits and…
Alternating patterns of small and large amplitude oscillations occur in a wide variety of physical, chemical, biological and engineering systems. These mixed-mode oscillations (MMOs) are often found in systems with multiple time scales.…
Spintronic devices are a promising beyond-CMOS device option thanks to their energy efficiency and compatibility with CMOS. To accurately capture their multi-physics dynamics, a rigorous treatment of both spin and charge and their…
Cyber-physical systems increasingly rely on distributed computing platforms where sensing, computing, actuation, and communication resources are shared by a multitude of applications. Such `cyber-physical cloud computing platforms' present…