The TWIML AI Podcast (formerly This Week in Machine Learning & Artificial Intelligence)

Active Learning for Materials Design with Kevin Tran - TWiML Talk #238

Mar 11, 2019
In this insightful talk, Kevin Tran, a PhD student in Chemical Engineering at Carnegie Mellon University, shares his expertise on the intersection of machine learning and renewable energy fuel cells. He discusses the challenges in creating effective electrocatalysts for CO2 reduction and H2 evolution. Kevin dives into the role of active learning in materials design, highlighting its iterative nature and reliance on quantum mechanics-based simulations. He also examines how advanced methodologies, like Bayesian statistics and neural networks, improve predictive accuracy in catalyst performance.
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INSIGHT

Atomic Level Modeling

  • Kevin Tran models catalyst properties at the atomic level using Density Functional Theory (DFT).
  • DFT uses quantum mechanics to predict properties indicative of catalyst performance.
INSIGHT

Catalyst Criteria

  • Kevin Tran's workflow is producing good catalyst candidates according to his criteria.
  • Many candidates are not commercially viable due to other properties besides the ones considered.
ANECDOTE

Workflow Validation

  • 40-60% of identified candidates were already known to work well, validating the workflow.
  • Untested candidates offer potential, but require further experimental validation.
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