The advent of high-speed computation has significantly accelerated the materials modeling and simulation paradigm in the past few decades. These simulations cover wide length-and time-scales using ab-initio first principle, atomistic, mesoscale, and continuum simulations. Despite the economical nature of the simulations in comparison to experiments, they still suffer from the major deficiencies, namely, limitations on the systems size, simulation time, accuracy of simulations, transferability of a simulation to different scenarios, to name a few. For example, while first principle simulations can provide accurate predictions on the material response to the electronic level, they are limited to a few hundreds of atoms. Recently, machine learning has shown promising means to address some of these challenges successfully. Some of these developments include machine-learned interatomic potentials, physics-informed neural networks, convolutional neural network based microstructure modeling, and graph neural networks for structure–property correlations. This symposium will highlight the latest development in machine learning for simulations with specific focus in three major areas: (i) supporting and accelerating simulations using machine learning (for example, machine learned potentials), (ii) interpreting and decoding simulations and high-throughput data using machine learning, (iii) replacing traditional differential equation-based simulations with machine-learned simulations.

artificial intelligence machine learning materials genome modeling simulation