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In context of highly complex energy system experiments, sensitivity analysis is gaining more and more importance to investigate the effects changing parameterization has on the outcome. Thus, it is crucial how to design an experiment to…
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…
Intracellular delivery of biomolecules remains a critical challenge in both basic cell biology and translational therapeutics. We introduce Programmable Acoustic Standing-wave Transfection (PAST), a microfluidic tool that leverages…
Creating high-quality materials in computer graphics is a challenging and time-consuming task, which requires great expertise. To simplify this process, we introduce MatFuse, a unified approach that harnesses the generative power of…
In this paper we discuss the theory used in the design of an open source lightmorphic signatures analysis toolkit (LSAT). In addition to providing a core functionality, the software package enables specific optimizations with its modular…
FAUST$^2$ is a software tool that generates formal abstractions of (possibly non-deterministic) discrete-time Markov processes (dtMP) defined over uncountable (continuous) state spaces. A dtMP model is specified in MATLAB and abstracted as…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
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.…
Optical sensing technologies are emerging technologies used in cancer surgeries to ensure the complete removal of cancerous tissue. While point-wise assessment has many potential applications, incorporating automated large area scanning…
The Muon Ionization Cooling Experiment (MICE) collaboration has developed the MICE Analysis User Software (MAUS) to simulate and analyze experimental data. It serves as the primary codebase for the experiment, providing for offline batch…
Monte Carlo simulation is an essential tool in emission tomography that can assist in the design of new medical imaging devices, the optimization of acquisition protocols, and the development or assessment of image reconstruction algorithms…
We present an accessible first course on diffusion models and flow matching for machine learning, aimed at a technical audience with no diffusion experience. We try to simplify the mathematical details as much as possible (sometimes…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
Generative models for high-quality materials are particularly desirable to make 3D content authoring more accessible. However, the majority of material generation methods are trained on synthetic data. Synthetic data provides precise…
The astonishing growth of generative tools in recent years has empowered many exciting applications in text-to-image generation and text-to-video generation. The underlying principle behind these generative tools is the concept of…
The availability of open-source molecular simulation software packages allows scientists and engineers to focus on running and analyzing simulations without having to write, parallelize, and validate their own simulation software. While…
Applying diffusion models to physically-based material estimation and generation has recently gained prominence. In this paper, we propose \ttt, a novel material reconstruction framework for 3D objects, offering the following advantages.…
The simulation of supersonic or hypersonic flows often suffers from numerical shock instabilities if the flow field contains strong shocks, limiting the further application of shock-capturing schemes. In this paper, we develop the unified…
In this contribution we present the FAST, which is a comprehensive software suite that aims to streamline and automatically manage the forecast of atmospheric and astroclimatic parameters (provided respectively by Meso-Nh and Astro-Meso-Nh…