Related papers: JAX, M.D.: A Framework for Differentiable Physics
Recent results on supercomputers show that beyond 65K cores, the efficiency of molecular dynamics simulations of interfacial systems decreases significantly. In this paper, we introduce a dynamic cutoff method (DCM) for interfacial systems…
We present a differentiable formulation of rigid-body contact dynamics for objects and robots represented as compositions of convex primitives. Existing optimization-based approaches simulating contact between convex primitives rely on a…
NetworkDynamics.jl is an easy-to-use and computationally efficient package for working with heterogeneous dynamical systems on complex networks, written in Julia, a high-level, high-performance, dynamic programming language. By combining…
In resent years, the software ecosystem for numerical simulation still remains fragmented, with different algorithms and discretization methods often implemented in isolation, each with distinct data structures and programming conventions.…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
Approximating partial differential equations for extensive industrial and scientific applications requires leveraging the power of modern high-performance computing. In large-scale parallel computations, the geometrical discretisation…
We extend JAX with the capability to automatically differentiate higher-order functions (functionals and operators). By representing functions as a generalization of arrays, we seamlessly use JAX's existing primitive system to implement…
Efficient accelerator modeling and particle tracking are key for the design and configuration of modern particle accelerators. In this work, we present JuTrack, a nested accelerator modeling package developed in the Julia programming…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…
Optimization time integrators are effective at solving complex multi-physics problems including deformable solids with non-linear material models, contact with friction, strain limiting, etc. For challenging problems, Newton-type optimizers…
Simulation modeling of robots, objects, and environments is the backbone for all model-based control and learning. It is leveraged broadly across dynamic programming and model-predictive control, as well as data generation for imitation,…
In this work, we aim to teach robots to manipulate various thin-shell materials. Prior works studying thin-shell object manipulation mostly rely on heuristic policies or learn policies from real-world video demonstrations, and only focus on…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
We present a differentiable extension of the VEROS ocean model, enabling automatic differentiation through its dynamical core. We describe the key modifications required to make the model fully compatible with JAX autodifferentiation…
Spontaneous structural rearrangements play a central role in the organization and function of complex biomolecular systems. In principle, physics-based computer simulations like Molecular Dynamics (MD) enable us to investigate these…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods…