Related papers: Efficient Surrogate Models for Materials Science S…

The use of machine learning is becoming increasingly common in computational materials science. To build effective models of the chemistry of materials, useful machine-based representations of atoms and their compounds are required. We…

We introduce multiple physics pretraining (MPP), an autoregressive task-agnostic pretraining approach for physical surrogate modeling of spatiotemporal systems with transformers. In MPP, rather than training one model on a specific physical…

Driven by the need to accelerate numerical simulations, the use of machine learning techniques is rapidly growing in the field of computational solid mechanics. Their application is especially advantageous in concurrent multiscale finite…

Machine learning techniques are being increasingly used as flexible non-linear fitting and prediction tools in the physical sciences. Fitting functions that exhibit multiple solutions as local minima can be analysed in terms of the…

We introduce a statistical physics inspired supervised machine learning algorithm for classification and regression problems. The method is based on the invariances or stability of predicted results when known data is represented as…

Machine learning techniques are powerful tools for construction of emulators for complex systems. We explore different machine learning methods and conceptual methodologies, ranging from functional approximations to dynamical…

Direct numerical simulation of hierarchical materials via homogenization-based concurrent multiscale models poses critical challenges for 3D large scale engineering applications, as the computation of highly nonlinear and path-dependent…

Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will still be in the…

Na-ion solid-state electrolytes (Na-SSE) exhibit high potential for electrical energy storage owing to their high energy densities and low manufacturing cost. However, their mechanical properties critical to maintain structural stability at…

Quantifying the relationship between geometric descriptors of microstructure and effective properties like permeability is essential for understanding and improving the behavior of porous materials. In this paper, we employ a previously…

This paper proposes a machine-learning-based solution approach for solving multi-horizon stochastic programs. The approach embeds a deep learning neural network into a multi-horizon stochastic program to approximate the recourse operational…

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

Recent advancements in Markov chain Monte Carlo (MCMC) sampling and surrogate modelling have significantly enhanced the feasibility of Bayesian analysis across engineering fields. However, the selection and integration of surrogate models…

Machine learning is finding increasingly broad application in the physical sciences. This most often involves building a model relationship between a dependent, measurable output and an associated set of controllable, but complicated,…

Discovery of the molecular candidates for applications in drug targets, biomolecular systems, catalysts, photovoltaics, organic electronics, and batteries, necessitates development of machine learning algorithms capable of rapid exploration…

In this contribution we propose a data-driven surrogate model for the prediction of magnetic stray fields in two-dimensional random micro-heterogeneous materials. Since data driven models require thousands of training data sets, FEM…

A meta-model (or a surrogate model) is the modern name for what was traditionally called a response surface. It is intended to mimic the behaviour of a computational model M (e.g. a finite element model in mechanics) while being inexpensive…

The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…

Taking agent-based models (ABM) closer to the data is an open challenge. This paper explicitly tackles parameter space exploration and calibration of ABMs combining supervised machine-learning and intelligent sampling to build a surrogate…

We estimate the spatial distribution of heterogeneous physical parameters involved in the formation of magnetic domain patterns of polycrystalline thin films by using convolutional neural networks. We propose a method to obtain a spatial…