Argonne National Laboratory

Maria K. Chan

Scientist, Nanoscience

Computational modeling and AI/ML for materials design & understanding

Biography

Maria Chan is a scientist at the Center for Nanoscale Materials at Argonne National Laboratory who studies nanomaterials and renewable energy materials, including solar cells, batteries, thermoelectrics, and catalysts. Her particular focus is on using artificial intelligence/machine learning (AI/ML) for efficient materials property prediction and for interfacing modeling with x-ray, electron, and scanning probe characterization. She also works on using AI for extracting microscopy and spectroscopy data from scientific literature and for microscopy data management.

Chan is a senior fellow at the Northwestern Argonne Institute for Science and Engineering, and a fellow of the University of Chicago Consortium for Advanced Science and Engineering. She is also an associate editor at the ACS Journal Chemistry of Materials, a member of the Condensed Matter and Materials Research Committee of the National Academies of Sciences, and serves on the advisory boards for the journal APL-Machine Learning, Duke’s aiM-NRT AI training project, and CEDARS EFRC.

Spring 2024: We are hiring postdocs and students! Please email me at mchan@​anl.​gov for details.

Education

  • BSc, Physics and Applied Mathematics, University of California at Los Angeles
  • PhD, Physics, Massachusetts Institute of Technology

Research topics

  • First principles and atomistic modeling of nanomaterials and renewable energy materials, including photovoltaics, energy storage, photo- and electro-catalysts, thermal transport, and thermoelectrics
  • Development of first principles and machine learning approaches for materials property prediction
  • Methodology and software development for integrating atomistic modeling and experimental measurements
  • First principles computation in conjunction with synchrotron x-ray characterization to determine the structure of solid-water interfaces

Current/previous projects

  • Center for Nanoscale Materials, Theory and Modeling group: structural and electronic properties of semiconductor nanoparticles, transition-metal dichalcogenides for catalysis, hybrid perovskite photovoltaics, connecting modeling to synchrotron characterization and microscopy techniques
  • DOE Early Career Award: development of FANTASTX (Fully Automated Nanoscale To Atomistic Structures from Theory and eXperiments) for determination of structures from x-ray, electron, and scanning probe characterization
  • Midwest Integrated Center for Computational Materials: inter-operable computational modeling codes to model transport at interfaces
  • AI/ML at Scientific User Facilities: use of artificial intelligence and machine learning for information extraction from x-ray, electron microscopy, and neutron data
  • DOE SBIR/STTR for data management framework, computer vision, and natural language processing towards labeled microscopy data
  • Center for Electrochemical Energy Science: high capacity lithium-ion, lithium-oxygen, and hybrid lithium-ion/lithium-oxygen battery materials, solid-electrolyte interphase, surface and interfacial interactions
  • DOE EERE Solar Energy Technology Office: grain boundaries and dopants in CdTe photovoltaics, degradation in Si photovoltaics
  • DOE ARPA-E SHIELD: nanostructured thermal barrier coatings
  • Integrated Imaging to Understand Photocatalysis: photocatalysis on transition oxide metal surfaces, integrated imaging with computational modeling
  • Argonne internal projects: computer-vision guided retrieval of microscopy images, intermediate band hybrid perovskite photovoltaics, non-equilibrium thermal transport, non-PGM catalysts
  • Industrial sponsors: electronic and lattice thermal transport modeling

Publications

Google Scholar profile

Codes

Data

Published datasets at the Materials Data Facility

Lectures and seminars

Awards

Research News

Current postdoctoral/predoctoral associates

Current doctoral student

  • Mr Shinjan Dutta (Northwestern University, co supervised with Aggelos Katsaggelos)

Current research assistants

  • Ms Haili Jia (Johns Hopkins University)
  • Ms Yuxin Chang
  • Ms Taniya Givens (UIUC)

Former postdoctoral associates

  • Dr Alper Kinaci (Google Scholar)(LinkedIn)(Now Senior Computational Specialist at Northwestern University)
  • Dr Fatih Sen (Google Scholar)(LinkedIn)(Now Senior Scientist, Metallurgy and Modeling at Novelis)
  • Dr Liang Li (Google Scholar)(LinkedIn) (Now Founding Engineer @ Novel)
  • Dr Yi Xia (Google Scholar)(Now postdoctoral fellow at Northwestern University)
  • Dr Kendra Letchworth-Weaver (Rahman Named Fellow)(Google Scholar)(LinkedIn)(Now Assistant Professor at James Madison University)
  • Dr Denise Ford (Duke University)
  • Dr Ji-Sang Park (Website)(Now an Assistant Professor at Kyungpook National University)
  • Dr Arun Mannodi Kanakkithodi (Google Scholar)(LinkedIn)(Website)(Now Assistant Professor at Purdue University)
  • Dr Joydeep Munshi (Google Scholar)(Now Research Scientist at GE)
  • Dr Arun Baskaran (Google Scholar)(Now Research Scientist at Dow)
  • Dr Davis Unruh (Google Scholar)(Now Research Scientist at Samsung)

Former doctoral students

  • Dr Chris Buurma (Now Modeling and Simulation Scientist at Battelle)
  • Dr Joseph Kubal (visiting from Purdue University)(Now Assistant Chemical Engineer at Argonne National Lab)
  • Dr Lynza Sprawl (visiting from Oregon State University)(Now Senior R&D Engineer at Honeywell)
  • Dr Mingren Shen (University of Wisconsin Madison, co supervised with Professor Dane Morgan)(Now Software Development Engineer at Amazon)
  • Dr Eric Schwenker (Northwestern University, co supervised with Professor Chris Wolverton)(Now Computer Vision Engineer at Path Robotics, Inc.)
  • Dr Weixin Jiang (Northwestern University, co supervised with Professor Ollie Coissart)(Now Machine Learning Engineer at Uber)
  • Dr Sam Tetef (University of Washington, co supervised with Gerald Seidler)

Former research assistants

  • Ms Karen Zheng (UIUC) (Now a Food Scientist)
  • Ms Jessi Hartman (UCDavis) (Now PhD student at UIUC)
  • Ms Amy Wey (Cornell University) (Now Software Engineer at Galaxy Digital)
  • Mr Mutian (Josh) Liu (University of Chicago)(Now Senior Software Engineer at Meta)
  • Mr Ryan Pencak (Bucknell University) (Now Software Engineer at NYDIG)
  • Mr Michael Toriyama (UIUC) (2018 Barry Goldwater Scholar)(Now PhD student at Northwestern)
  • Mr Thierry Wambo (University of Texas San Antonio) (Now Data Scientist at Lockheed Martin)
  • Mr Ryan Pederson (Virgnia Tech) (Now PhD student at UC Irvine)
  • Ms Grace Lu (Northwestern University) (Now PhD student at UIUC)
  • Mr Jackson O’Donnell (LinkedIn)(University of Chicago) (Now PhD student at UC Santa Cruz)
  • Mr Spencer Hills (LinkedIn)(Wheaton College) (Now medical student)
  • Mr Isaac Malsky (University of Chicago) (Now PhD student at University of Michigan)
  • Ms Sarah O’Brien (Northwestern University) (Now Cloud Engineer at Sonos)
  • Mr Viraaj Jayaram (University of Chicago) (Now PhD student at Yale)
  • Ms Sankhya Hirani (UIUC) (Now PhD student at U Washington)
  • Mr Rahim Raja (University of Chicago)
  • Mr Marcel Chlupsa (Kansas State University)(Now PhD student at University of Michigan)
  • Mr Trevor Spreadbury (MIT)(Now Software Engineer at Data Science Institute (DSI) at the University of Chicago)
  • Mr Buduka Ogonor (University of Chicago)(Now PhD student at Northwestern University)
  • Ms Victoria Adebayo (Howard University)(Now PhD student at Harvard University)
  • Mr Justin Pothoof (University of Washington)
  • Ms Annie Xu (University of Washington)
  • Mr David Flores (Penn State University)
  • Mr Thiago da Silva (Boise State University)