Related papers: msmJAX: Fast and Differentiable Electrostatics on …
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spatial and temporal scales. In this work, we advance the…
Simulation of atomic resolution image formation in scanning transmission electron microscopy can require significant computation times using traditional methods. A recently developed method, termed plane-wave reciprocal-space interpolated…
We present MPAX (Mathematical Programming in JAX), an open-source first-order solver for large-scale linear programming (LP) and convex quadratic programming (QP) built natively in JAX. The primary goal of MPAX is to exploit modern machine…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
We present $\texttt{PyBird-JAX}$, a differentiable, $\texttt{JAX}$-based implementation of $\texttt{PyBird}$, using internal neural network emulators to accelerate computationally costly operations for rapid large-scale structure (LSS)…
Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials…
Manufacturers have been developing new graphics processing unit (GPU) nodes with large capacity, high bandwidth memory and very high bandwidth intra-node interconnects. This enables moving large amounts of data between GPUs on the same node…
MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations. Using the features of the Julia programming language, MicroMagnetic.jl supports CPU and various GPU platforms, including NVIDIA, AMD, Intel, and…
Particle-based fluid simulations have emerged as a powerful tool for solving the Navier-Stokes equations, especially in cases that include intricate physics and free surfaces. The recent addition of machine learning methods to the toolbox…
The lattice Boltzmann method (LBM) has emerged as a prominent technique for solving fluid dynamics problems due to its algorithmic potential for computational scalability. We introduce XLB library, a Python-based differentiable LBM library…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
We introduce synax, a novel library for automatically differentiable simulation of Galactic synchrotron emission. Built on the JAX framework, synax leverages JAX's capabilities, including batch acceleration, just-in-time compilation, and…
XMDS2 is a cross-platform, GPL-licensed, open source package for numerically integrating initial value problems that range from a single ordinary differential equation up to systems of coupled stochastic partial differential equations. The…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Context. Inferring spectral parameters from X-ray data is one of the cornerstones of high-energy astrophysics, and is achieved using software stacks that have been developed over the last twenty years and more. However, as models get more…
We present DrJAX, a JAX-based library designed to support large-scale distributed and parallel machine learning algorithms that use MapReduce-style operations. DrJAX leverages JAX's sharding mechanisms to enable native targeting of TPUs and…
We study parallel particle-in-cell (PIC) methods for low-temperature plasmas (LTPs), which discretize kinetic formulations that capture the time evolution of the probability density function of particles as a function of position and…
We present TORAX, a new, open-source, differentiable tokamak core transport simulator implemented in Python using the JAX framework. TORAX solves the coupled equations for ion heat transport, electron heat transport, particle transport, and…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
Value iteration can find the optimal replenishment policy for a perishable inventory problem, but is computationally demanding due to the large state spaces that are required to represent the age profile of stock. The parallel processing…