Fall Focused Research Programs Workshop: Representing molecules and reactions in machine learning

Date: Friday, December 4, 2020
Time: 11:30am – 2:30pm

Workshop Overview

Each of the FRP Workshops will focus on a singular topic and/or challenge that is integral to each of the individual thrusts. In the upcoming workshop, we will discuss approaches, challenges, and concepts (new and old) related to how molecules and chemical reactions are represented in machine learning applications. The workshop will include a presentation and overview from the graduate student reading group and a small-group breakout session followed by a full group discussion. The workshop is open to FRP faculty members and their students. If you are interested in participating but are not currently part of this FRP, please contact Katherine D’Angelo (ktd@bu.edu) for more information.

This workshop will be virtual and held via Zoom Meeting.

11:30am – 11:35am – Welcome
11:35am – 11:50am – Workshop overview
11:50am – 12:30pm – Literature overview
12:30pm – 12:45pm – Break
12:45pm – 1:30pm – Breakout Session (working lunch)
1:30pm – 2:15pm – Plenary session
2:15pm – 2:30pm – Summary and Discussion of next steps

Relevant Readings

• Ahmad, Z. et. al. (2018). ACS Central Science. Machine Learning Enabled Computational Screening of Inorganic Solid Electrolytes for Suppression of Dendrite Formation in Lithium Metal Anodes.
• Coley, C.W., Eyke, N.S., and Jensen, K.F. (2019). Angewandte Chemie International Edition. Autonomous Discovery in the Chemical Sciences Part II: Outlook.

For program specific inquiries and questions, please contact Aaron Beeler (beelera@bu.edu) and/or Emily Ryan (ryanem@bu.edu.) 

For administrative support, please contact Katherine D’Angelo (ktd@bu.edu.) 

To learn more details about the Hariri Institute’s Focused Research Programs, visit here.