Machine Learning Meets Quantum Chemistry


發佈日期 2021-02-02

Machine Learning Meets Quantum Chemistry

Presented by Dr. Siwen Wang

Catalysis is the cornerstone of the modern chemical industry. Catalysts not only convert natural resources into the products that we use in our daily lives, but they also reduce unwanted reactions and increase process efficiency. Catalysts minimize the energy penalty of reactions and maximize selectivity for desired products. In this webinar we will describe some of the ways that MedeA can be used to understand reaction mechanisms, and discuss the incorporation of machine learning techniques to accelerate catalyst understanding and discovery. Webinar topics include:


Tuesday, February 2, 2021 -- 10 AM PST / 12 PM CST / 1 PM EST
Wednesday, February 3, 2021 -- 10 AM EST / 4 PM Europe (CET)
Thursday, February 4, 2021 -- 8 AM Europe (CET) / 12:30 PM India (IST) / 3 PM China (CST) / 4 PM Japan (JST)

Optional Training Session

(select on registration form)


MedeA Training SessionMachine Learning Meets Quantum Chemistry

Thursday, February 11th10:00 am PDT / 11:00 am MDT / 12 pm CDT / 1 pm EDT (USA) / 7:00 pm Europe (CET) / 11:30 pm India (IST)

The week following the webinar, Dr. Wang and the Materials Design Support Team invite you to attend a MedeA training session. This training is open to everyone. Learn to use the MedeA GUI, MedeA VASP, MedeA Phonon, MedeA Flowcharts, and analysis tools to explore catalytic processes! 

Training topics:

  • User-friendly structure builder

  • Finding stable adsorption site with MedeA Docking

  • Transition state search with MedeA Transition State Search (TSS)

  • Electronic structure analysis of adsorption site

  • Gibbs free energy calculation with MedeA Phonon

  • Generate large and consistent sets of computed data and descriptors with the MedeA Descriptors HT (high-throughput) module

Thursday, February 11th10:00 am PDT / 11:00 am MDT / 12 pm CDT / 1 pm EDT (USA) / 7:00 pm Europe (CET) / 11:30 pm India (IST)



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