[Data-Driven Biomedical Science Team Seminar]"Generative and active learning with GFlowNets for scientific discovery" Talk by Prof. Alex Hernandez-Garcia (MILA, Canada)

This talk will be held in a hybrid format, both in person at Nagoya University, TEL Auditorium (3rd floor of EI Building), and online by Zoom.

DATE & TIME
April 28, 2025: 3:00 pm - 4:00 pm (JST)

TITLE
Generative and active learning with GFlowNets for scientific discovery

SPEAKER
Prof. Alex Hernandez-Garcia (MILA, Canada)

ABSTRACT
Science plays a fundamental role in tackling the most pressing challenges for humanity, such as the climate crisis, the threat of pandemics and antibiotic resistance. Meanwhile, the increasing capacity to generate large amounts of data, the progress in computer engineering and the maturity of machine learning methods offer an excellent opportunity to assist scientific progress. In this seminar, I would like to offer an overview of our recent work on generative modelling and active learning. In particular, the focus will be on the potential of GFlowNets as a generative model for scientific discovery. I will offer an introduction to GFlowNets and explain how we have adapted this method to incorporate domain knowledge from crystallography, physics and chemistry in the form of hard constraints, to efficiently discover new materials with desirable properties. I will also present our recent algorithm for multi-fidelity active learning with GFlowNets, designed to efficiently explore combinatorially large, high-dimensional and mixed spaces (discrete and continuous), inspired by challenges in materials and drug discovery.