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In this paper, we present a novel research software, called PEGASE, suitable for the design, validation and deployment of advanced control strategies for complex multi-domain energy systems. PEGASE especially features a highly efficient…
As space exploration advances, underground environments are becoming increasingly attractive due to their potential to provide shelter, easier access to resources, and enhanced scientific opportunities. Although such environments exist on…
Structures of metal nanoparticles (NPs) significantly influence their catalytic reactivities. Recent in situ experimental observations of dramatic structural changes in NPs have underscored the need to establish a dynamic structure-property…
The Fusion Synthesis Engine (FUSE) is a state-of-the-art software suite designed to revolutionize fusion power plant design. FUSE integrates first-principle models, machine learning, and reduced models into a unified framework, enabling…
Nanopore sequencing can read substantially longer sequences of nucleic acid molecules, called reads, than other sequencing methods, which has led to advances in genomic analysis such as the gapless human genome assembly. By analyzing the…
Motivation: Bioinformatics software often lacks graphical user interfaces (GUIs), which can limit its adoption by non-technical members of the scientific community. Web interfaces are a common alternative for building cross-platform GUIs,…
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…
Chemical reactor networks (CRNs) enable simulations of combustion reactors with detailed chemical kinetics and strongly simplified flow structure. In this paper, the implementation of a reactor component with less idealized flow structure,…
Advanced reverse engineering tools are required to cope with the complexity of software systems and the specific requirements of numerous different tasks (re-architecturing, migration, evolution). Consequently, reverse engineering tools…
Formal methods have enabled breakthroughs in many fields, such as in hardware verification, machine learning and biological systems. The key object of interest in systems biology, synthetic biology, and molecular programming is chemical…
OpenCAEPoro is a parallel numerical simulation software developed in C++ for simulating multiphase and multicomponent flows in porous media. The software utilizes a set of general-purpose compositional model equations, enabling it to handle…
We describe AMUSE, the Astrophysical Multipurpose Software Environment, a programming framework designed to manage multi-scale, multi-physics simulations in a hierarchical, extensible, and internally consistent way. Constructed as a…
Real-world model deployment across multiple domains requires multimodal models to operate under two complementary regimes: (1) multi-task pretraining, tasks are co-available at design time where related tasks could borrow representational…
The development of materials science is undergoing a shift from empirical approaches to data-driven and algorithm-oriented research paradigm. The state-of-the-art platforms are confined to inorganic crystals, with limited chemical space,…
We present the open source Astrophysical Multi-purpose Software Environment (AMUSE, www.amusecode.org), a component library for performing astrophysical simulations involving different physical domains and scales. It couples existing codes…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
We present RCE (Remote Component Environment), an open-source framework developed primarily at DLR (German Aerospace Center) that enables its users to construct and execute multidisciplinary engineering workflows comprising multiple…
We have developed URDME, a general software for simulation of stochastic reaction-diffusion processes on unstructured meshes. This allows for a more flexible handling of complicated geometries and curved boundaries compared to simulations…
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure.…
Recent large language models such as Gemini-1.5, DeepSeek-V3, and Llama-4 increasingly adopt Mixture-of-Experts (MoE) architectures, which offer strong efficiency-performance trade-offs by activating only a fraction of the model per token.…