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Efficient approximation lies at the heart of large-scale machine learning problems. In this paper, we propose a novel, robust maximum entropy algorithm, which is capable of dealing with hundreds of moments and allows for computationally…
We apply a recently developed adaptive algorithm that systematically improves the efficiency of parallel tempering or replica exchange methods in the numerical simulation of small proteins. Feedback iterations allow us to identify an…
Most parallel applications suffer from load imbalance, a crucial performance degradation factor. In particle simulations, this is mainly due to the migration of particles between processing elements, which eventually gather unevenly and…
This paper recalls the principles of the finite-element methods (FEM) theory and declines its application in the EN-MME group, for the numerical modelling and study of particle accelerator equipment. Implicit and explicit methods are…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Using the standard finite element method (FEM) to solve general partial differential equations, the round-off error is found to be proportional to $N^{\beta_{\rm R}}$, with $N$ the number of degrees of freedom (DoFs) and $\beta_{\rm R}$ a…
A finite element simulation of the mechanical behaviour of woven textile materials at the scale of individual fibers is proposed in this paper. The aim of the simulation is to understand and identify phenomena involved at different scales…
We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…
This paper proposes a computational methodology for the integration of Computer Aided Design (CAD) and the Finite Cell Method (FCM) for models with "dirty geometries". FCM, being a fictitious domain approach based on higher order finite…
Simulations play a key role for inference in collider physics. We explore various approaches for enhancing the precision of simulations using machine learning, including interventions at the end of the simulation chain (reweighting), at the…
An accurate, physically-based, and differentiable model of soft robots can unlock downstream applications in optimal control. The Finite Element Method (FEM) is an expressive approach for modeling highly deformable structures such as…
We present the basic idea, implementation, measured performance and performance model of FDPS (Framework for developing particle simulators). FDPS is an application-development framework which helps the researchers to develop particle-based…
In this paper, we consider the problem of scheduling an application on a parallel computational platform. The application is a particular task graph, either a linear chain of tasks, or a set of independent tasks. The platform is made of…
The performance evaluation of a potentially unstable slope involves two key components: the initiation of the slope failure and the post-failure runout. The Finite Element Method (FEM) excels at modeling the initiation of instability but…
The length and time scales of atomistic simulations are limited by the computational cost of the methods used to predict material properties. In recent years there has been great progress in the use of machine learning algorithms to develop…
First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…
We present an algorithm for cluster dynamics to efficiently simulate large systems on MIMD parallel computers with large numbers of processors. The method divides physical space into rectangular cells which are assigned to processors and…
In this paper we develop the first fine-grained rounding error analysis of finite element (FE) cell kernels and assembly. The theory includes mixed-precision implementations and accounts for hardware-acceleration via matrix multiplication…
Embedded systems have proliferated in various consumer and industrial applications with the evolution of Cyber-Physical Systems and the Internet of Things. These systems are subjected to stringent constraints so that embedded software must…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…