AI-accelerated Materials Discovery
I am interested in developing and integrating autonomous workflows that combine high-throughput calculation, ML, and experiment to improve the discovery process through inverse design.
About
I am a Master of Science candidate in Chemistry at California State University, Northridge, where I work in the Miao Lab on theoretical and computational materials chemistry. My research centers on 2D materials, chemical behavior of materials under pressure, and machine-learning acceleration of electronic-structure workflows for novel materials discovery.
I design automated, high-throughput pipelines for quantum chemistry calculations, maintain our lab’s GPU-enabled HPC resources, and translate results into reports for collaborators, DoD sponsors, and NSF programs. I am eager to bring this combination of methodological depth and operational experience to a Ph.D. program focused on transformative materials research.
My most recent work involves building a 3D-UNet for generating ELFs from superposed atomic density grids. I will be attending NeurIPS AI4Mat 2025 in December, reach out if you'd like to discuss! In-progress work here (PDF) .Research Interests
Computational Design for Energy Storage
I am interested applying DFT and ML methods to help understand and predict ion transport, interfacial stability, and degradation to help design next-generation solid-state electrolytes and electrode materials.
Thermodynamics and Kinetics
I am curious about the fundamental questions of why and how materials form. Hoping to contribute to the process of modeling complex systems to predict and improve synthesizability and performance.
Publications
Batch Discovery of Complex Metal Superhydrides via an Effective Machine Learning Method Structured by Chemical Template Concept
Yuanhui Sun, Austin Ellis, X. Chen, M. Miao. Journal of the American Chemical Society. Accepted, in press (DOI pending).
Pressure-induced Redox Reversal of Iron and the Distribution of Elements in Deep Earth
X. Wang, X. Feng, J. Li, Austin Ellis, S. Scott, D. Khodagholian, J. Lin, M. G. Jackson, F. J. Spera, S. A. T. Redfern, M. Miao. Proceedings of the National Academy of Sciences. Accepted, in press (DOI pending).
Unlocking the Origin of High-Temperature Superconductivity in Molecular Hydrides at Moderate Pressures
W. Zhao, Austin Ellis, D. Duan, H. Wang, Q. Jiang, M. Du, T. Cui, M. Miao. Advanced Functional Materials 35 (2025) 2415910. DOI: 10.1002/adfm.202415910.
Constructing Tunable Electrides on Monolayer Transition Metal Dichalcogenides
Y. Sun, Austin Ellis, S. Diaz, W. Li, M. Miao. The Journal of Physical Chemistry Letters 15 (23), 6174–6182 (2024). DOI: 10.1021/acs.jpclett.4c01263.
Leadership & Outreach
Chem/Biochem Journal Club
Co-founded CSUN’s first Chem/Biochem Journal Club, curating articles, scheduling presenters, and building participants’ communication skills through structured discussions and figure analysis.
CSUN Research Showcase
Invited by the department to present exemplary CSUN research for visiting faculty from UCSD, City of Hope, UCI, and USC, highlighting computational chemistry contributions and networking opportunities.
Undergraduate Outreach Speaker
Regularly volunteer to speak at Chemistry Club events, graduate panels, and Matador Day and Science Day programs, translating complex research topics for prospective and current undergraduates.
Get in Touch
I am actively seeking Ph.D. opportunities beginning Fall 2025. I welcome conversations with prospective advisors, collaborators, and students interested in computational materials discovery and high-pressure chemistry.
- Email: austin.ellis.386@my.csun.edu
- Phone: +1 (818) 384-4461
- Location: Los Angeles, California · Open to relocation