Generative Models for Molecular Discovery


Event details

Date 02.04.2024
Hour 15:1516:15
Speaker Dr. Bilodeau is currently an assistant professor in Chemical Engineering at the University of Virginia. She received her B.S. and M.S. from Northwestern University and her Ph.D. from Rensselaer Polytechnic Institute, both in Chemical and Biological Engineering. During her Ph.D., she received the Lawrence Livermore Advanced Simulations and Computation Graduate Fellowship, through which she carried out research at Lawrence Livermore National Laboratory. She completed a postdoc at MIT working with Klavs Jensen and Regina Barzilay. Her research explores the intersection between artificial intelligence and molecular simulations with the goal of designing new molecules and materials.
Location Online
Category Conferences - Seminars
Event Language English

Molecular discovery is key to solving many problems in chemistry, ranging from identifying cures for infectious diseases to developing technologies that address climate change. While there exists a large number of theoretically synthesizable molecules, the time and resource costs of experimentally characterizing those molecules make it intractable to fully explore chemical space. In recent years, generative models have garnered excitement for their ability to rapidly discover new molecules and materials. In this seminar, we will explore 1) how generative models can be used to discover novel molecules that are optimized with respect to multiple objectives or constraints and 2) how generative models and automated labs can be combined for autonomous molecular discovery.

Practical information

  • General public
  • Free


  • Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller


  • Andres M Bran, Rebecca Neeser, Yannick Calvino, Philippe Schwaller