SLAC National Accelerator Laboratory
Showing 1-20 of 70 Results
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Changzhi Ai
Postdoctoral Scholar, Photon Science, SLAC
BioChangzhi Ai is a Postdoctoral Researcher at the SUNCAT Center for Interface Science and Catalysis at Stanford University and SLAC National Accelerator Laboratory. He specializes in developing machine learning models for surface and interfacial chemistry, with broader expertise in atomistic modeling for materials science and chemistry. His research also explores agentic AI for scientific discovery, automation of active learning workflows, global optimization algorithms, and high-throughput materials screening. He obtained his PhD from the Technical University of Denmark.
His current research focuses on the development of scalable, physically informed machine learning potentials, particularly equivariant neural network architectures, for accurately modeling complex chemical environments. His work spans heterogeneous catalysis, multi-metallic alloy design, reaction kinetics, and surface and interfacial chemistry, with an emphasis on uncovering structure–property relationships at the atomic scale.
In addition, he has extensive experience integrating machine learning models into simulation pipelines and deploying them in large-scale computational environments. His technical expertise includes deep learning frameworks such as PyTorch, distributed training (DDP and multi-node GPU systems), and scientific computing tools including LAMMPS, ASE, and TorchScript/LibTorch for production-level deployment. He also develops end-to-end automated workflows for data generation, model training, and adaptive sampling in materials discovery.
Keywords:
Machine Learning Potentials (Equivariant GNNs), Atomistic Simulations, Molecular Dynamics, Active Learning & Workflow Automation, High-Throughput Screening, Global Optimization Algorithms, Scientific Machine Learning, Distributed GPU Computing, PyTorch & TorchScript, LAMMPS Integration, ASE, HPC Systems, Data-Driven Materials Discovery
Code & Projects:
GitHub: https://github.com/changzhiai -
Suman Bhasker Ranganath
Postdoctoral Scholar, Photon Science, SLAC
Current Research and Scholarly InterestsDevelopment of machine-learning models from high-throughput catalysis simulations.
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Igor Daniel de Araujo Evangelista
Postdoctoral Scholar, Photon Science, SLAC
BioDr. Evangelista's primary research focus lies in computational modeling and theoretical analysis of semiconductor materials using advanced quantum mechanical methods, including Density Functional Theory, Quantum Monte Carlo, and ab-initio Molecular Dynamics. Evangelista investigates the electronic, structural, and mechanical properties of materials, collaborating closely with experimental groups to bridge theoretical predictions with empirical results. He is also interested in the development of empirical potentials and enhancing materials modeling through the application of machine learning techniques.
Evangelista entered the Department of Materials Science and Engineering at the University of Delaware as a Ph.D. candidate in 2018, after completing an master degree in Physics 2016-2018 at Federal Fluminense University (Brazil). Recent work includes collaborations with experimental groups to bridge theoretical predictions with empirical results, as well as applying machine learning to creating of empirical potentials to accelerate materials modeling. Evangelista has also contributed to understanding electron mobility in metal-oxide semiconductors and strain effects in two-dimensional materials. These studies showcase his expertise in electronic structure and materials design for next-generation semiconductor technologies. -
Maitrayee Ghosh
Postdoctoral Scholar, Photon Science, SLAC
BioI am a postdoctoral scholar at the High Energy Density Sciences Division in the SLAC National Accelerator Laboratory in the Stanford University. I have received my PhD from the University of Rochester in 2023 in high-pressure chemistry. My research interests include theoretical and computational investigations of materials in both ambient and high-pressure regimes, that can be relevant for planetary sciences and inertial confinement fusion. I hail from Kolkata, India, and enjoy reading fictions and traveling in my leisure.
