Austin Ellis

M.S. Chemistry candidate at CSU Northridge · Ph.D. applicant in theoretical & computational materials science

  • Research Focus: Materials discovery and ML-accelerated electronic-structure methods.
  • Current Affiliation: Graduate Research Assistant, Miao Lab · California State University, Northridge.
  • Contact: austin.ellis.386@my.csun.edu · +1 (818) 384-4461
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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.

Recent Updates

NeurIPS AI4Mat 2025

I am proud to announce that I received a travel grant to attend NeurIPS AI4Mat 2025 and will be presenting two posters there. One shares our JACS study on batch discovery of complex metal superhydrides and how template-guided ML accelerates the search for high-pressure materials (PDF). The other covers an in-progress symmetry-aware 3D-UNet that predicts electron localization functions from superposed atomic density grids with promising early accuracy (PDF).

CSUN Newsroom feature

Our group's work on pressure-driven redox reversal of iron and its role in element distribution deep in Earth was featured by CSUN Newsroom. The piece highlights how computational evidence for iron's redox reversal points to new bonding pathways for p-block elements under extreme pressure and can reshape models of core formation and evolution. Read the story.

Research Interests

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.

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

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 2026. I welcome conversations with prospective advisors, collaborators, and students interested in computational materials discovery and high-pressure chemistry.