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Molecular simulations provide a powerful means to unravel the complex relationships between network architecture and the mechanical response of polymer networks, with a particular emphasis on rupture and fracture phenomena. Although…
We present spd-metrics-id, a Python package for computing distances and divergences between symmetric positive-definite (SPD) matrices. Unlike traditional toolkits that focus on specific applications, spd-metrics-id provides a unified,…
This paper describes a stand-alone, no-frills tool supporting the analysis of (labelled) place/transition Petri nets and the synthesis of labelled transition systems into Petri nets. It is implemented as a collection of independent,…
In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enabling the efficient development of linear models, neural…
Liesel is a new probabilistic programming framework developed with the aim of supporting research on Bayesian inference based on Markov chain Monte Carlo (MCMC) simulations in general and semi-parametric regression specifications in…
Microgrids, self contained electrical grids that are capable of disconnecting from the main grid, hold potential in both tackling climate change mitigation via reducing CO2 emissions and adaptation by increasing infrastructure resiliency.…
We consider a wide range of matrix models and study them using the Monte Carlo technique in the large $N$ limit. The results we obtain agree with exact analytic expressions and recent numerical bootstrap methods for models with one and two…
We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…
This paper introduces a tool for verifying Python programs, which, using type annotation and front-end processing, can harness the capabilities of a bounded model-checking (BMC) pipeline. It transforms an input program into an abstract…
While polymer solutions lack the mechanical stability only transiently cross-linked networks can fulfill the competing requirements of structural stability and maximal energy dissipation. Here, we show that transient cross-links entail…
Monte Carlo simulation studies are at the core of the modern applied, computational, and theoretical statistical literature. Simulation is a broadly applicable research tool, used to collect data on the relative performance of methods or…
This paper introduces PyProD, a Python-based machine learning (ML)-compatible test-bed for evaluating the efficacy of protection schemes in electric distribution grids. This testbed is designed to bridge the gap between conventional power…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for…
An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
We review recent developments in the study of multiple polylogarithms, including the Hopf algebra of the multiple polylogarithms and the symbol map, as well as the construction of single valued multiple polylogarithms and discuss an…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
Pyxel is a novel python tool for end-to-end detection chain simulation i.e. from detector optical effects to readout electronics effects. It is an easy-to-use framework to host and pipeline any detector effect model. It is suited for…
The mechanical properties of a polymeric network containing both crosslinks and sliplinks (entanglements) are studied using a multi-chain Brownian dynamics simulation. We coarse-grain at the level of chain segments connecting consecutive…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…