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Simulations, although powerful in accurately replicating real-world systems, often remain inaccessible to non-technical users due to their complexity. Conversely, large language models (LLMs) provide intuitive, language-based interactions…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Quantum computers promise to transform our notions of computation by offering a completely new paradigm. To achieve scalable quantum computation, optimizing compilers and a corresponding software design flow will be essential. We present a…
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…
We present a method to simulate fluid flow on evolving surfaces, e.g., an oil film on a water surface. Given an animated surface (e.g., extracted from a particle-based fluid simulation) in three-dimensional space, we add a second simulation…
The design and analysis of systems that combine computational behaviour with physical processes' continuous dynamics - such as movement, velocity, and voltage - is a famous, challenging task. Several theoretical results from programming…
Complex colloidal fluids, such as emulsions stabilized by complex shaped particles, play an important role in many industrial applications. However, understanding their physics requires a study at sufficiently large length scales while…
The current fabrication and assembly of fluidic circuits for soft robots relies heavily on manual processes; as the complexity of fluidic circuits increases, manual assembly becomes increasingly arduous, error-prone, and timeconsuming. We…
Smoothed particle hydrodynamics (SPH) is omnipresent in modern engineering and scientific disciplines. SPH is a class of Lagrangian schemes that discretize fluid dynamics via finite material points that are tracked through the evolving…
Quantum computational fluid dynamics (QCFD) offers a promising alternative to classical computational fluid dynamics (CFD) by leveraging quantum algorithms for higher efficiency. This paper introduces a comprehensive QCFD method, including…
Hybrid systems are increasingly used in critical applications such as medical devices, infrastructure systems, and autonomous vehicles. Lince is an academic tool for specifying and simulating such systems using a C-like language with…
This paper is a tutorial introducing the underlying technology and the use of the tool Liquid Haskell, a type-checker for the functional language Haskell that can help programmers to verify non-trivial properties of their programs with a…
We present a finite-element software library, IRENE, which allows to solve numerically the dynamics of a viscous fluid layer embedded in three-dimensional space. Unlike finite-element libraries present in the literature, IRENE can handle…
The aim of this paper is to introduce a new computational fluid dynamics method to be called unsmoothed particle hydrodynamics SPH$-i$ which makes few assumptions and makes no assumption beyond the Navier-Stokes equations. The most…
Recent advances in imitation learning for 3D robotic manipulation have shown promising results with diffusion-based policies. However, achieving human-level dexterity requires seamless integration of geometric precision and semantic…
The computer programs most users interact with daily are driven by a graphical user interface (GUI). However, many scientific applications are used with a command line interface (CLI) for the ease of development and increased flexibility…
An effective multi-turn instruction-following assistant can be developed by creating a simulator that can generate useful interaction data. Apart from relying on its intrinsic weights, an ideal user simulator should also be able to…
Machine learning (ML) is increasingly becoming a common tool in computational chemistry. At the same time, the rapid development of ML methods requires a flexible software framework for designing custom workflows. MLatom 3 is a program…
The transport and manipulation of particles and cells in microfluidic devices has become a core methodology in domains ranging from molecular biology to manufacturing and drug design. The rational design and operation of such devices can…