Related papers: msmJAX: Fast and Differentiable Electrostatics on …

In our effort to facilitate machine learning-assisted computational fluid dynamics (CFD), we introduce the second iteration of JAX-Fluids. JAX-Fluids is a Python-based fully-differentiable CFD solver designed for compressible single- and…

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…

Molecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the graphics processing units (GPUs) and multi-core…

Accurate prediction of phase equilibria remains a central challenge in chemical engineering. Physics-consistent machine learning methods that incorporate thermodynamic structure into neural networks have recently shown strong performance…

We introduce JAX-LaB, a differentiable, Python-based Lattice Boltzmann simulation library designed for modeling multiphase and multiphysics fluid dynamics problems in hydrologic, geologic, and engineered porous media settings. The library…

Modal methods for simulating vibrations of strings, membranes, and plates are widely used in acoustics and physically informed audio synthesis. However, traditional implementations, particularly for non-linear models like the von K\'arm\'an…

Numerical modeling of fermionic many-body quantum systems presents similar challenges across various research domains, necessitating universal tools, including state-of-the-art machine learning techniques. Here, we introduce SOLAX, a Python…

The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…

JAX-bandflux is a JAX implementation of critical supernova modelling functionality for cosmological analysis. The codebase implements key components of the established library SNCosmo in a differentiable framework, offering efficient…

We introduce CBXPy and ConsensusBasedX.jl, Python and Julia implementations of consensus-based interacting particle systems (CBX), which generalise consensus-based optimization methods (CBO) for global, derivative-free optimisation. The…

Differentiable numerical simulations of physical systems have gained rising attention in the past few years with the development of automatic differentiation tools. This paper presents JAX-SSO, a differentiable finite element analysis…

Typical biomolecular systems such as cellular membranes, DNA, and protein complexes are highly charged. Thus, efficient and accurate treatment of electrostatic interactions is of great importance in computational modelling of such systems.…

Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In…

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…

We present a novel, JAX-powered implementation of a parametric component-separation method for CMB polarization data, explicitly designed to handle spatially varying foreground Spectral Energy Distributions (SEDs). The approach models this…

SymBoltz is a new Julia package for solving the linear Einstein-Boltzmann equations in cosmology. It features a symbolic-numeric interface for specifying equations, is free of approximation switching schemes, and is compatible with…

Since the first observations of interstellar molecules, astrochemical simulations have been employed to model and understand its formation and destruction path- ways. With the advent of high-resolution telescopes such as JWST and ALMA, the…

Evolutionary computation has been shown to be a highly effective method for training neural networks, particularly when employed at scale on CPU clusters. Recent work have also showcased their effectiveness on hardware accelerators, such as…

This article introduces a software package release for geometrically reasoning about the \textit{safety} desiderata of (complex) dynamical systems via level set methods. In emphasis, safety is analyzed with Hamilton-Jacobi equations. In…

We introduce Atomistic learned potentials in JAX (apax), a flexible and efficient open source software package for training and inference of machine-learned interatomic potentials. Built on the JAX framework, apax supports GPU acceleration…