AI3SD Video: Audacity of huge: Machine Learning for the discovery of transition metal catalysts and materials

Heather Kulik & Jeremy G. Frey
I will discuss our efforts to use machine learning (ML) to accelerate the computational tailoring and design of transition metal complexes and metal-organic framework (MOF) materials. One limitation in a challenging materials space such as open shell, 3d transition metal chemistry is that ML models and ML-accelerated high-throughput screening traditionally rely on density functional theory (DFT) for data generation, but DFT is both computationally demanding and prone to errors that limit its accuracy in predicting...

Registration Year

  • 2022

Resource Types

  • Audiovisual


  • MIT University
  • University of Southampton