The Asian Consortium on Computational Materials Science (ACCMS) Global Centre at SRM University-AP, Amaravati, is organising a Webinar titled “AI-Driven Computational Materials Science: Integrating First-Principles Simulations, HPC, and Materials Informatics”. The talk will be delivered by Prof. Kenta Hongo, Professor at the Center for Advanced Scientific Computing (CASC), JAIST.
The presentation reviews the evolution of computational materials research from conventional density functional theory (DFT) calculations to AI-assisted materials discovery. Topics include Bayesian optimisation, computational discovery of superconducting hydrides, mixed-anion compounds, high-entropy alloys, polymer informatics, machine-learning-assisted design of functional materials, the ChemAutoVision AutoML framework, and JAIST’s newly deployed HAKUSAN supercomputer.
Abstract
Artificial intelligence (Al) is rapidly transforming computational materials science by enabling the seamless integration of first-principles simulations, high-performance computing (HPC), and data-driven materials informatics. This talk reviews the evolution of computational materials research from conventional density functional theory (DFT) calculations toward modern Al-assisted materials discovery and discusses future perspectives for Al-driven scientific research. Recent advances at JAIST include Bayesian optimization for efficient materials exploration, computational discovery of superconducting hydrides, mixed-anion compounds, and high-entropy alloys, polymer informatics for high-thermal-conductivity materials, and machine-learning-assisted design of functional materials. I will also introduce our recent development of ChemAutoVision, an AutoML framework for molecular property prediction from two-dimensional chemical structure images, demonstrating how Al can lower the barrier to applying machine learning in chemistry and materials science. The talk will also introduce the newly deployed HAKUSAN supercomputer at JAIST and discuss its role in supporting large-scale first-principles simulations, Al-assisted scientific computing, and education of the next generation of computational materials scientists.
Key Details
- Date: August 24, 2026
- Time: 11:00 AM – 12:30 PM (IST)
- Topic: AI-Driven Computational Materials Science: Integrating First-Principles Simulations, HPC, and Materials Informatics
- Speaker: Prof. Kenta Hongo (Professor at the Center for Advanced Scientific Computing – CASC, JAIST)
- Organiser: Asian Consortium on Computational Materials Science (ACCMS) Global Centre, SRM University-AP, Amaravati