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 digital synthesis methods using high-throughput simulations, machine learning, and materials theory to accelerate materials discovery beyond property prediction. My projects range from improving the robustness 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. Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization
    Jiayu Peng,  Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli, and Yang Shao-Horn
    Nature Reviews Materials (2022)
  2. 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)
  3. Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
    Daniel Schwalbe-Koda*, Aik Rui Tan*, and Rafael Gómez-Bombarelli
    Nature Communications (2021)
  4. 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)
  5. Graph similarity drives zeolite diffusionless transformations and intergrowth
    Daniel Schwalbe-Koda, Zach Jensen, Elsa Olivetti, and Rafael Gómez-Bombarelli
    Nature Materials (2019)