Curriculum Vitae

Basics

Name Kyle Daniel Miller
Label Computational Materials Scientist
Email kyledmiller@duck.com
Url https://kyledmiller.github.io
Summary Inquisitive PhD candidate & national laboratory intern with 7 publications and 5 years of experience using first-principles calculation, informatics, and machine learning to solve materials science problems. Passionate about sustainability, mentoring, and explainable models. Excels in scientific communication and integrated ML+simulation workflow development

Interests

Materials Science
Autonomous discovery and design
Surrogate models for atomic simulation
Structure-property relationships
Multiferroics
Metal-insulator transitions
Machine Learning
Active learning
Explainable/transparent models
Physics-informed models
Uncertainty quantification
Data visualization

Education

  • 2018 - 2024

    Tacoma, WA, USA

    Bachelor of Science
    University of Puget Sound
    Physics, Mathematics
    • Artificial Intelligence
    • Mathematical Modeling
    • Abstract Algebra
    • Electromagnetic Theory
    • Quantum Mechanics
    • Statistical Mechanics
  • 2018 - 2024

    Evanston, IL, USA

    Doctor of Philosophy
    Northwestern University
    Materials Science and Engineering
    • Computational Materials Science
    • Machine Learning
    • Solid State Physics
    • Inverse Methods
    • Data-Driven Research Methods
    • Phase Transformations in Materials
    • Data Visualization

Work

  • 2022 - Present
    Graduate R&D Intern
    Sandia National Laboratories  |  Computational Materials Division
    • Developed data shuffling method for Materials Learning Algorithms (MALA)
    • Expanded MALA neural network surrogate models from pure elements to binary compounds
    • Designed active learning algorithm to overcome redundancy in massive data sets and improve edge case learning
    • Maintained >95% accuracy on defective semiconductors with a 95% reduction in the training set size
  • 2018 - Present
    Graduate Research Fellow
    Northwestern University  |  Materials Theory and Design Group
    • Leveraged machine learning and first-principles methods to study structure-property relationships in inorganic materials
    • Developed workflow tools to improve group productivity
    • Mentored and developed onboarding/training material for younger graduate students
    • Wrote peer-reviewed publications, grants, and referee feedback on reviewed papers
    • Attended conferences, hackathons, and seminars to absorb and disseminate knowledge of the field

Awards

Certificates

Management for Scientists and Engineers
Kellogg School of Management, Northwestern University 2023
Science Communication
Northwestern University 2020

Projects

  • 2023 - Present
    Screening for Novel Ferroelectric Materials
    Northwestern University
    • Built a high-throughput, closed-loop screening workflow incorporating machine learning and first-principles calculation to identify novel ferroelectric material candidates
    • Characterized strain-dependent ferroelectricity in 7 novel candidates
  • 2023 - Present
    Decoratypes: A New Materials Taxonomy
    Northwestern University
    • Generalized the concept of anti-structures to include \(n\)-ary compounds and arbitrary site-based properties, termed decoratypes
    • Created a high-throughput identification workflow and screened >80,000 structures to identify and classify decoratype families
  • 2023 - 2023
    Generalized Tolerance Factor for Inorganic Crystals
    Solid-State Materials Chemistry and Data Science Hackathon
    • Facilitated rapid project progression from infancy to working prototype in 2 days with a 3-person interdisciplinary team
    • Created a symbolic learning model to produce cheap, transparent stability predictions for inorganic crystals
    • Attended hands-on workshops to hone my skills in design and tuning of machine learning models and curation of data
  • 2022 - 2023
    Testing the Limits of the Global Instability Index (GII)
    Northwestern University
    • Analyzed the effect of various bonding models to construct a more robust GII calculator
    • Quantified the sensitivity of the GII metric to chemistry, structure, and data source in small, clustered data sets and large (>20,000 sample) data sets
    • Overhauled understanding of GII as an absolute metric for structural stability, proposing new guidelines for effective use
  • 2019 - 2021
    Carrier-Induced Metal-Insulator Transition in Trirutile MgTa\(_2\)O\(_6\)
    Northwestern University
    • Mapped the electronic and magnetic phases across electron doping in MgTa\(_2\)O\(_6\)
    • Investigated coupling between electronic state and established structural indicators
    • Assessed the similarities and differences in the transition-driving forces between the trirutile and rutile structures
  • 2019 - 2020
    Structural Signatures of the Insulator-to-Metal Transition in BaCo\(_{1−x}\)Ni\(_x\)S\(_2\)
    Northwestern University
    • Discovered the origin of structural distortions observed by experimental collaborators using first-principles calculation compatible with anomalous sulfide disorder observed in experiment
    • Transformed our understanding of the insulator-to-metal transition by connecting it to the origin of the distortions
    • Presented the new ground state structure compatible with previously unexplained distortions
  • 2017 - 2017
    High-throughput molecular simulations into the morphology of P3HT:PCBM blends
    Boise State University
    • Developed coarse-grained molecular dynamics model of self-assembly in conducting polymer blends
    • Mapped morphology phase diagram using radial distribution, clustering algorithms, and simulated X-ray scattering

Volunteer

  • 2022 - Present
    Reviewer
    • 2022  |  Chemistry of Materials  |  1 article
    • 2023  |  Communications Physics  |  1 article
    • 2024  |  APL Machine Learning  |  1 article
  • 2020 - 2022
    Curriculum Developer, Mentor
    Coding Club  |  Pedersen-McCormick Boys and Girls Club
    • Developed intermediate and advanced Python lessons and projects for high school-age students
    • Tutored/mentored local high school students at weekly code literacy lessons
  • 2019 - 2020
    Mentor
    Junior Science Club  |  Pedersen-McCormick Boys and Girls Club
    • Engaged young students with weekly educational science sessions
    • Developed exciting, hands-on, and informative curricula for weekly science sessions
  • 2017 - 2018
    Student Representative
    Strategic Planning Steering Committee  |  University of Puget Sound
    • Drafted the university’s 10-year vision, goals, and evaluative metrics with a team of 20 faculty, administrators, trustees, and students meeting every 3-4 weeks for a year
    • Gathered, condensed, and presented student feedback to the steering committee to advocate for student needs
  • 2015 - 2018
    Media Coordinator
    Advocates for Detained Voices (club)  |  University of Puget Sound
    • Raised over $5,000 to help fund cancer treatment for a detained person
    • Organized events for awareness and charity to support local immigrants
    • Helped run a support stand providing legal resources and humanitarian aid for visitors to the detention center

References

Prof. James M. Rondinelli
Walter Dill Scott Professor of Materials Science and Engineering  |  Northwestern University  |  Prof. Rondinelli has been my Ph.D. advisor since August 2018.
Dr. Normand A. Modine
Research Scientist in Computational Materials and Data Science  |  Sandia National Laboratories  |  Dr. Modine has been my research internship advisor since August 2022.
Prof. Ram Seshadri
Fred and Linda R. Wudl Professor of Materials Science  |  University of California, Santa Barbara  |  Prof. Seshadri is on my dissertation committee and we collaborated on two interdisciplinary publications.