Data Science & Molecular Simulation


Ever-expanding streams of data from high-throughput experiments, industrial sensors, advanced instrumentation, and simulation are fundamentally changing chemical engineering. Our faculty are at the forefront of this data science transformation. They’re using machine learning, computational molecular science, and high-performance computing to improve semiconductors and solar cells, characterize materials, and discover novel renewable chemicals, among other cutting-edge projects.

Image: Helical peptide LK(alpha)14 adsorbed on the surface of quartz through lysine interactions, created by Janani Sampath for the 2019 Science & Engineering as Art Competition

Research Topics

  • Bioinformatics & *omics
  • Genetic control systems
  • Multiscale simulations & modeling
  • Predictive control
  • High-throughput imaging and analysis
  • Molecular data science

Campus Opportunities

eScience Institute
The eScience Institute empowers researchers and students in all fields to answer fundamental questions through the use of large, complex, and noisy data.

DIRECT: Data Intensive Research Enabling Clean Technologies
A training program of ChemE and the Clean Energy Institute for UW graduate students interested in data-enabled discovery and design of materials for clean energy

Research Computing Club
A student organization that facilitates access to and training for UW’s shared super computing cluster, Hyak, and cloud computing resources through the Cloud Credit Program

REU in Data-enabled Science and Engineering
This REU provides support for a select group of undergraduates to participate in research under the mentorship of UW ChemE’s world-class faculty and graduate students. Students complete a nine-week immersive research project leading to an abstract and poster

In the Curriculum

Learn More

Data Science for Chemical Engineers
By David Beck, Jim Pfaendtner, James Carothers, and Venkat Subramanian

Enabling Chemical Engineering with Data Science
By David Beck

Special data science issue of The Electrochemical Society Interface
Edited by Dan Schwartz, Matt Murbach, and David Beck