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We present LBsoft, an open-source software developed mainly to simulate the hydro-dynamics of colloidal systems based on the concurrent coupling between lattice Boltzmann methods for the fluid and discrete particle dynamics for the…
We propose active object languages as a development tool for formal system models of distributed systems. Additionally to a formalization based on a term rewriting system, we use established Software Engineering concepts, including software…
We have extended the Falkon lightweight task execution framework to make loosely coupled programming on petascale systems a practical and useful programming model. This work studies and measures the performance factors involved in applying…
Applying post selection in each step of an iterated protocol leads to sensitive quantum dynamics that may be utilized to test and benchmark current quantum computers. An example of this type of protocols was originally proposed for the task…
Topological quantum computing has recently proven itself to be a powerful computational model when constructing viable architectures for large scale computation. The topological model is constructed from the foundation of a error correction…
Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains challenging. Existing tools are often specialized to a limited…
Strong and fast "bang-bang" (BB) pulses have been recently proposed as a means for reducing decoherence in a quantum system. So far theoretical analysis of the BB technique relied on model Hamiltonians. Here we introduce a method for…
Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions depends strongly on the choice of IP. Uncertainty…
Most of the existing algorithms for approximate Bayesian computation (ABC) assume that it is feasible to simulate pseudo-data from the model at each iteration. However, the computational cost of these simulations can be prohibitive for high…
We present Proof-of-Perception (PoP), a tool-using framework that casts multimodal reasoning as an executable graph with explicit reliability guarantees. Each perception or logic node outputs a conformal set, yielding calibrated, stepwise…
Realistic modeling of qubit systems including noise and constraints imposed by control hardware is required for performance prediction and control optimization of quantum processors. We introduce qopt, a software framework for simulating…
Modern concrete must simultaneously satisfy evolving demands for mechanical performance, workability, durability, and sustainability, making mix designs increasingly complex. Recent studies leveraging Artificial Intelligence (AI) and…
Construction of transferable machine-learning interatomic potentials with a minimal number of parameters is important for their general applicability. Here, we present a machine-learning interatomic potential with the functional form of the…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
We develop an open-source software tool, called PRoTECT, for the parallelized construction of safety barrier certificates (BCs) for nonlinear polynomial systems. This tool employs sum-of-squares (SOS) optimization programs to systematically…
$\texttt{HEPfit}$ is a flexible open-source tool which, given the Standard Model or any of its extensions, allows to $\textit{i)}$ fit the model parameters to a given set of experimental observables; $\textit{ii)}$ obtain predictions for…
Black-box optimization (BBO) has a broad range of applications, including automatic machine learning, experimental design, and database knob tuning. However, users still face challenges when applying BBO methods to their problems at hand…
I present a Python package developed for fitting Voigt profiles to absorption lines. The software fits multiple components for various atomic lines simultaneously allowing parameters to be tied and fixed. Moreover, the code is able to…
The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…
Building Automation Systems (BAS) are exemplars of Cyber-Physical Systems (CPS), incorporating digital control architectures over underlying continuous physical processes. We provide a modular model library for BAS drawn from expertise…