Daniel Schwalbe-Koda

Lawrence Fellow @ LLNL


About me: I am a Lawrence Fellow Postdoctoral Researcher at the Lawrence Livermore National Laboratory (PLS/MSD). I obtained a PhD from the Department of Materials Science and Engineering at MIT in 2022. Prior to MIT, I graduated with an MSc in Physics and a BSc in Electronic Engineering from the Aeronautics Institute of Technology, Brazil in 2017.

Research interests: I develop and apply high-throughput simulations and machine learning towards materials discovery. My projects range from improving the performance of neural networks for atomistic simulations to designing new synthesis routes for heterogeneous catalysts. I work closely with experimental colleagues to validate theoretical predictions in the lab, and help accelerating experimentation using data-driven approaches.

selected publications

  1. A priori control of zeolite phase competition and intergrowth with high-throughput simulations
    Daniel Schwalbe-Koda, Soonhyoung Kwon, Cecilia Paris, Estefania Bello-Jurado, Zach Jensen, Elsa Olivetti, Tom Willhammar, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, and Rafael Gómez-Bombarelli
    Science (2021)
  2. Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
    Daniel Schwalbe-Koda*, Aik Rui Tan*, and Rafael Gómez-Bombarelli
    Nature Communications (2021)
  3. Data-Driven Design of Biselective Templates for Intergrowth Zeolites
    Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, and Rafael Gómez-Bombarelli
    The Journal of Physical Chemistry Letters (2021)
  4. Graph similarity drives zeolite diffusionless transformations and intergrowth
    Daniel Schwalbe-Koda, Zach Jensen, Elsa Olivetti, and Rafael Gómez-Bombarelli
    Nature Materials (2019)