AIMS Lab Seminar – Rodrigo Alejandro Vargas Hernandez – Machine learning meets computational chemistry

Date/Time
Date(s) - 06/11/2023
11:30 am - 12:30 pm

Location: HH 312

Speaker: Rodrigo Alejandro Vargas Hernandez (McMaster University)

Title: Machine learning meets computational chemistry

Abstract:
In recent years, significant advancements have been made in the field of machine learning (ML), resulting in a transformative impact on the study and simulation of molecular systems. This presentation will explore the application of various ML tools, such as graph neural networks for precise prediction of adsorption energy for organic molecules on various metal substrates, automatic differentiation for inverse molecular design, and the use of deep generative models as a potential approach for electron density modeling.