[Aspuru-Guzik group list] Group Meeting, June 25, 2:30 PM, Div Room

Hi all, Tomorrow's group meeting will be given by Ed. The title and abstract are included inline after this message. Best, Ian ------------------------------------- SPEAKER: Ed Pyzer-Knapp TITLE: Machine Learning in High Throughput Virtual Screening ABSTRACT: With the ever increasing size of data sets enabled by the expansion of high throughput virtual screening, it becomes necessary to find creative ways to turn data into knowledge. I will demonstrate a number of different approaches to this challenge using methods inspired from the field of machine learning and information theory, and talk about how to choose the right solution for a range of problems. I will also discuss the importance of putting predictions in the context of the predictive variance. Finally I will demonstrate how we have integrated these techniques into improving the generation and interrogation of molecular libraries.