01.1
AI for Accelerated Materials Discovery
Our laboratory develops comprehensive artificial intelligence frameworks that integrate multiple disciplines including deep learning, machine learning, generative AI, large language models, natural language processing, and data science to revolutionize materials research and discovery. We focus on creating end-to-end AI-driven solutions that span the entire materials development pipeline, from inverse design approaches that identify materials with target functionalities to advanced prediction models for critical properties such as formation energies, phonon dispersions, and molecular dynamics behavior. Our research encompasses synthesizability prediction models that guide experimental feasibility, high-throughput screening methods that accelerate materials characterization, and intelligent recipe recommendation systems that optimize synthesis pathways. By combining first-principles density functional theory calculations with state-of-the-art machine learning algorithms, we bridge the gap between computational predictions and experimental validation, enabling rapid discovery and optimization of materials for energy storage, catalysis, electronics, and other technological applications. This interdisciplinary approach leverages the power of modern AI to transform traditional materials science workflows into efficient, predictive, and autonomous discovery platforms.