Events

Oct 04

Modeling Chemistry for Drug Discovery: Current State and Unsolved Challenges

11:40 AM to 12:40 PM

Regina Barzilay, MIT

Until today, all the available therapeutics have been designed by human experts, with no help from AI tools. This reliance on human knowledge and dependence on large-scale experimentations result in prohibitive development cost and high failure rate. Recent developments in machine learning algorithms for molecular modeling aim to transform this field. In my talk, I will present state-of-the-art approaches for property prediction and de-novo molecular generation, describing their use in drug design. In addition, I will highlight unsolved algorithmic questions in this field, including confidence estimation, pretraining, and deficiencies in learned molecular representations.