Dr. Schwalbe-Koda's research seeks to accelerate materials modeling by integrating high-performance computing, machine learning (ML), literature data, and atomistic simulations. In particular, his group develops models to bridge the gap between computational predictions and experiments, from tools for autonomous laboratories to interpreting characterization data. His interests also include developing new generative approaches for materials modeling and proposing new principles that connect materials theory, simulations, and experiments.

• Yang and Schwalbe-Koda. "A Generative Diffusion Model for Amorphous Materials". npj Computational Materials (2025). https://doi.org/10.1038/s41524-025-01901-1
• Schwalbe-Koda et al. "Model-free estimation of completeness, uncertainties, and outliers in atomistic machine learning using information theory." Nature Communications 16, 4014 (2025). https://doi.org/10.1038/s41467-025-59232-0
• Schwalbe-Koda, et al. “A priori control of zeolite phase competition and intergrowth with high-throughput simulations.” Science 374 (6565), 308 (2021). https://doi.org/10.1126/science.abh3350
• Schwalbe-Koda, A. R. Tan et al. “Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks.”Nat. Commun. 12, 5104 (2021). https://doi.org/10.1038/s41467-021-25342-8
• Schwalbe-Koda, et al. “Graph similarity drives zeolite diffusionless transformations and intergrowth.” Nat. Mater. 18, 1177 (2019). https://doi.org/10.1038/s41563-019-0486-1

• https://samueli.ucla.edu/ucla-materials-science-professor-receives-doe-award-for-materials-synthesis-research/
• Forbes 30 Under 30: Science (2023)

• Ph.D., Materials Science and Engineering, Massachusetts Institute of Technology, 2022
• M.S., Physics, Aeronautics Institute of Technology - Brazil, 2018
• B.S., Electronic Engineering, Aeronautics Institute of Technology - Brazil, 2017

• DOE Early Career Award (2024)
• Scialog Fellow (2024)
• Forbes 30 Under 30: Science (2023)
• LLNL Lawrence Postdoctoral Fellowship (2022)
• MRS Graduate Student Gold Award (2021)
• MIT Energy Fellowship (2020)
• MIT Robert M. Rose Presidential Fellowship (2018)
• Brazilian Ministry of Defense Honor Award (2018)
• Summa cum Laude, Aeronautics Institute of Technology, Brazil (2017)
• Best undergraduate research in Brazil on Exact, Earth Sciences and Mathematics, CNPq (2017)