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A new computational method is herein discussed to systemize the development of new dielectric capacitor designs. The method predicts the identities and amounts of (1) gaseous products of decomposition, (2) the volume of the emerged solid…
The diversity and complementarity of sensors available for Earth Observations (EO) calls for developing bespoke self-supervised multimodal learning approaches. However, current multimodal EO datasets and models typically focus on a single…
The creation of 3D assets with explicit, editable part structures is crucial for advancing interactive applications, yet most generative methods produce only monolithic shapes, limiting their utility. We introduce OmniPart, a novel…
We present OmniBooth, an image generation framework that enables spatial control with instance-level multi-modal customization. For all instances, the multimodal instruction can be described through text prompts or image references. Given a…
A flexible treatment for gas- and aerosol-phase chemical processes has been developed for models of diverse scale, from box models up to global models. At the core of this novel framework is an "abstracted aerosol representation" that…
Incipient soot particles obtained from a series of reactive molecular dynamics simulations were studied to understand the evolution of physical, chemical, and morphological properties of incipient soot. Reactive molecular dynamics…
This paper presents the development of a density-based solver suitable for cavitating flows in the OpenFOAM framework. In this solver, the thermodynamic equilibrium mixture approach is adopted to model the presence of and the phase…
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…
Accurate and efficient detector simulation is essential for modern collider experiments. To reduce the high computational cost, various fast machine learning surrogate models have been proposed. Traditional surrogate models for calorimeter…
Xsuite is a newly developed modular simulation package combining in a single flexible and modern framework the capabilities of different tools developed at CERN in the past decades, notably Sixtrack, Sixtracklib, COMBI and PyHEADTAIL. The…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
Object counting is pivotal for understanding the composition of scenes. Previously, this task was dominated by class-specific methods, which have gradually evolved into more adaptable class-agnostic strategies. However, these strategies…
In this paper, we consider the kinetic model of continuous type describing a polyatomic gas in two different settings corresponding to a different choice of the functional space used to define macroscopic quantities. Such a model introduces…
The primary target of this paper is to present novel compounds in view of their possible use as oxidizers in propulsion applications using molecular modeling calculations and supersonic flow simulations. Carbon-based heterocyclic compounds…
We provide a two-way integration for the widely adopted ControlNet by integrating external condition generation algorithms into a single dense prediction method and incorporating its individually trained image generation processes into a…
Diffusion models have emerged as a powerful paradigm for generative tasks such as image synthesis and video generation, with Transformer architectures further enhancing performance. However, the high computational cost of diffusion…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…