CCMS Summer Institute Lecture 2022

Graphs are a natural way to represent atoms and bonds. In this lecture titled “Mathematical Graphs as a Representation for Materials”, Prof Shyue Ping Ong introduces the basics of graph deep learning and its application in materials science. MatErials Graph Networks (MEGNet) models have immense flexibility and expressiveness that can be adapted to datasets of diverse quality and quantity. We also demonstrate how the application of simple principles like energy minimization or interatomic development with materials graph models with 3-body interactions (M3GNet) can be used in the discovery of new materials **without** ab initio calculations, paving the way for massive-scale computational materials design. Prof Ong also introduces the initiative, an open initiative to use ML to greatly expand the explorable matterverse. This lecture also includes two hands-on tutorials using Google Colab to demonstrate key concepts and the application of MEGNet and M3GNet models for property predictions and crystal structure relaxation. This Lecture is part of the Lawrence Livermore National Laboratory (LLNL) Computational Chemistry & Materials Science (CCMS) Summer Institute held from June 6 to August 12, 2022. The program offers graduate students the opportunity to work directly with leading LLNL researchers on the development and application of cutting-edge methods […]

MRS Spring 2022: Design of Alkali Superionic Conductors with Machine Learning

Prof Ong gave a talk on Design of Alkali Superionic Conductors with ML at the MRS Spring 2022 meeting. In this talk, he highlights how new developments in using ML to construct interatomic potentials can greatly extend the accessible time and length scales in simulations, which can in turn lead to improved accuracy and new insights into the behavior of alkali superionic conductors. He also talks about the development of a universal graph potential for the periodic table utilizing data on structural relaxations performed by the Materials Project over the past 10 years.

Electronic Structure 21 Workshop

Prof Ong gave a talk on “Addressing Errors in Ab Initio Molecular Dynamics Predictions through Machine Learning” at the Electronic Structure 21 Workshop held on Jul 14 2021. In this talk, we discuss the errors that AIMD simulations make in predicting the properties of lithium superionic conductors, which can be traced to the small simulation cell sizes, high temperatures and short simulation times. We then demonstrate how machine learning can be used to construct highly accurate interatomic potentials (ML-IAPs) to enable long time scale, large system simulations of complex materials. In particular, a standardized approach to construct ML-IAPs for lithium superionic conductors such as Li7P3S11, Li3YCl6 and Li0.33La0.56TiO3 (LLTO) is shown. All three superionic conductor solid electrolytes exhibit a transition between Arrhenius regimes are relatively low temperatures due to a change in diffusion dimensionality.

Bridging computational and experimental predictions in materials machine learning models

Prof Ong gave a talk on bridging computational and experimental predictions in materials machine learning models at the CNLS Virtual Workshop Machine Learning in Chemical and Materials Sciences held on May 12 2021. This talk discusses the sources of ML prediction errors, namely model errors and data errors, and demonstrate how these errors can be mitigated using appropriate techniques. For example, multi-fidelity/multi-task models can help small data models learn from larger, less accurate data models, while choosing an appropriate DFT functional for computing energies and forces for ML interatomic potentials can significantly improve the agreement with experimental measurements. You can jump to the relevant chapter of interest below!


Prof Ong gave a talk on “Discovering New Materials in a Fraction of the Time with Graph Networks” at the NVIDIA GTC 2021 conference. This talk discusses our recent work on using GPU-trained multi-fidelity graph networks, together with Bayseian optimization techniques, to discover novel materials.

Chi’s Talk on Constructing Accurate Quantitative Structure-Property Relationships via Materials Graph Networks

Chi Chen gave a talk at nanoHub’s Hands-on Data Science and Machine Learning Training Series on how to develop MatErials Graph Network (MEGNet) models for predicting various materials properties from crystal structure. He also demonstrates how the MEGNet framework can be adapted to work with multi-fidelity data sources to improve predictions on high-value small datasets (e.g., experimental data). Extensive examples are shown using Jupyter notebooks. The video is available on the Materials Virtual Lab Youtube Channel. The megnet package used extensively in these tutorials can be found on Github.

Yunxing’s Workshop Talk on Machine Learning Interatomic Potential Development with MAML

Yunxing gave a talk at NanoHUB’s Hands-on Data Science and Machine Learning Training Series today on how to conveniently develop machine learning interatomic potentials (ML-IAPs) using the Materials Machine Learning (maml) library. ML-IAPs describe the potential energy surface using local environment descriptors and has been demonstrated to be able to achieve near-DFT accuracy with linear scaling with respect to the number of atoms. The recording of this talk is now available on the Materials Virtual Lab’s Youtube channel. To find out more about the maml package, check out our Github repository. You can also read Yunxing’s excellent paper benchmarking the performance and cost of various ML-IAPs to learn more.

ASTAR Webinar on The AI Revolution in Materials Science

Prof Ong gave a webinar talk on the AI Revolution in Materials Science for the Singapore Agency of Science Technology and Research (A*STAR). In this talk, he discussed the big challenges in materials science where AI can make a huge impact towards addressing as well as outstanding challenges and opportunities to bringing forth the AI revolution to the materials domain.