[Aspuru-Guzik Group List] Seminar by Leslie Vogt-Maranto tomorrow at 11 am

Hi everyone, just a quick reminder that we will have Leslie Vogt-Maranto visiting our group tomorrow. Leslie will give a seminar at 11 am in M-217. Please find the abstract below. Hope to see you all there! Best Flo Abstract: Accurately determining the structure of molecular solids is of critical importance for scientists working with pharmaceuticals, novel materials, and high energy compounds. While the ability to predict the structure of a three-dimensional crystal from molecular connectivity remains challenging, great progress has been made in the last few years. I will share examples of my work that highlight the increasing importance of computational chemistry in elucidating both the structure and relative energies of molecular crystal structures. The molecular dynamics methods we use to determine the relative free energy of putative crystals can be computationally expensive, so I will also share our recent progress in developing machine learning techniques to map molecular structures to energies using the electron densities as an intermediate. With a trained model that bypasses solving the Kohn-Sham equations at each step, we can run molecular dynamics more efficiently and demonstrate the power of the method to describe the intramolecular proton transfer in malonaldehyde. -------- Forwarded Message -------- Subject: Visit of Leslie Vogt-Maranto tomorrow Date: Tue, 7 Nov 2017 10:31:34 -0500 From: Florian Hase <fhase(a)g.harvard.edu> To: A-G Group <aspuru-list(a)lists.fas.harvard.edu> Hi everyone, we will have Leslie Vogt-Maranto visiting our group tomorrow (https://wp.nyu.edu/tuckerman_group/current/dr-leslie-vogt-maranto/). Leslie is a former PhD student of the group and currently an assistance research scientist with Mark Tuckerman at NYU. Her current research focuses on enhanced sampling molecular dynamics techniques for crystalline polymorhps and machine learning for molecular dynamics. Leslie will give a seminar at 11 am tomorrow in M-217. Please let me know if you are interested in meeting with her. I still have a few open slots in the morning. Cheers Flo