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
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Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and DecarbonizationNature Reviews Materials (2022) -
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)