Prof. Gian-Marco Rignanese, Professor of Université Catholique de Louvain, delivered an engaging talk on the “Combining the Power of High-Throughput Ab Initio Calculations and Machine Learning towards Materials Informatics” on 27 November 2024. Prof. Rignanese shared latest progress and insightful sharing on the design of materials based on proper workflow in a high-throughput manner by coming the accurate ab initio method and machine learning technique.
Prof. Rignanese is a renown scientist in the field of computational physics and published more than 177 publications. He is also an APS Fellow for original efforts developing free license software in the field of electronic structure calculations, and high-throughput calculations in a broad range of materials types.
In his presentation, Prof. Rignanese introduced the databases have also become available online from highthroughput calculations, providing access to various properties of materials, mainly ground‑state though ab initio calculations. This allows thus allowing for the identification of many new compounds for a variety of applications (e.g., lithium battery and photovoltaic). Prof. Rignanese also presented the strength and promising synergic effect of the combination of machine learning, database and simulation. Besides, the discussion between students from IAPME and Prof. Rignanese was conducted later in the afternoon on the same day.
