Curriculum Vitae
Basics
Name | Kyle Daniel Miller |
Label | Computational Materials Scientist |
kyledmiller@duck.com | |
Url | https://kyledmiller.github.io |
Summary | Inquisitive research scientist with 7 publications and 6+ 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 grant management, 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
- 2024 - Present
Research Scientist
Citrine Informatics | External Research Department
- Developed sequential learning workflow for design and discovery of durable nuclear waste forms
- Managed ongoing multi-institution government grant project
- 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 - 2024
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
- 2020
NSF Graduate Research Fellowship
National Science Foundation
- 2019
Integrated Data-Driven Discovery in Earth and Astrophysical Sciences Fellowship
Northwestern University
- 2016
Peter K. Wallerich Scholarship
University of Puget Sound
- 2016
Raymond and Olive Seward Scholarship
University of Puget Sound
- 2016
McGill Family Scholarship
University of Puget Sound
- 2016
Thomas Malcolm and Hilda Enden Jack Scholarship
University of Puget Sound
- 2014
Puget Sound Trustee Scholarship
University of Puget Sound
Publications
-
2023 Machine learning the electronic structure of matter across temperatures
Physical Review B
-
2023 Testing the Limits of the Global Instability Index
Applied Physics Letters Materials
-
2022 Carrier-induced metal-insulator transition in trirutile MgTa\(_2\)O\(_6\)
Physical Review Materials
-
2021 AB\(_2\)X\(_6\) Compounds and the Stabilization of Trirutile Oxides
Inorganic Chemistry
-
2020 Structural signatures of the insulator-to-metal transition in BaCo\(_{1−x}\)Ni\(_x\)S\(_2\)
Physical Review Materials
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. |