(4ne) Next-Generation Materials Science: Leveraging Machine Learning for Enhanced Understanding and Design

Research Interests: My research endeavors focus on advancing materials discovery through the integration of computational simulations and machine learning techniques. I aim to elucidate fundamental phenomena, predict material properties, and guide targeted materials design across various application domains.

In the quest for accelerating materials discovery, I integrate computational simulations and machine learning techniques to elucidate complex material properties and guide targeted materials design. My interdisciplinary research spans from first principles calculations to generative modeling, aimed at unraveling fundamental phenomena and developing novel materials.

First, I explore the stability of electrolytes for calcium ion batteries and the efficiency of metal-organic frameworks (MOFs) for hydrogen storage through ab initio molecular dynamics simulations. Transitioning to machine learning, I predict the bioactivities of per- and polyfluoroalkyl substances (PFASs) and interpret X-ray absorption spectra of amorphous carbon using neural network models.

Furthermore, I investigate proton transfer dynamics in confined TiO₂ nanopores using deep potential molecular dynamics simulations, uncovering intricate effects of confinement on water reactivity and proton transport. Finally, I introduce a framework for spectroscopy-guided discovery of three-dimensional structures of disordered materials using diffusion models, facilitating tailored design of materials with desired properties.

Collectively, my research efforts represent a cohesive approach towards advancing materials discovery through the integration of computational simulations and machine learning methodologies. By bridging the gap between theory and experimentation, I pave the way for the development of innovative materials for diverse applications.

Teaching Interests: In terms of teaching, I plan to integrate computational methods and machine learning concepts into the materials science curriculum. I will strive to empower students with the tools and knowledge necessary to tackle contemporary challenges in materials research.