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
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A priori control of zeolite phase competition and intergrowth with high-throughput simulationsScience (2021) -
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacksNature Communications (2021) -
Data-Driven Design of Biselective Templates for Intergrowth ZeolitesThe Journal of Physical Chemistry Letters (2021) -
Graph similarity drives zeolite diffusionless transformations and intergrowthNature Materials (2019)