Launching a balloon into the upper atmosphere

Updates

July 15, 2024

While the flight ended on June 3rd, the recovery crews reached the site only about a week ago due to the location's remoteness. Dr. Park's group met with Indigenous Peoples around Ellesmere Island in reflection of the HELIX's landing there. She and her team are demonstrating leadership in their field by asking some hard questions around research design, Indigenization, and respect for Indigenous Peoples in research.

June 12, 2024

Article Category

New CREATE Training Program Coming Soon

A new training program for highly qualified students and postdoctoral fellows will be developed in our Department following successful funding from the federal government’s Collaborative Research and Training Experience (CREATE) program. The program, entitled NUCLEUS (Network for Ultrafast Computing with Light on Emerging Unconventional Semiconductors), includes experts across six universities, numerous industry partners, and global academic entities.

Article Category

Tutorial on Neural Networks for Quantum Mechanical (QM) Calculations

Date

Friday April 26, 2024
1:30 pm - 2:30 pm

Location

STI A

Olexandr Isayev
Carnegie Mellon University

Abstract:

Historically, quantum mechanics and computational chemistry has been unable to overcome the orthogonal requirements of speed and accuracy. If you want an accurate calculation, be ready to pay the price in computer time. In the pursuit of a compromise between speed and accuracy many approximations were developed that expedite ab initiomethods with some loss of accuracy.

We will present a deep learning model that approximates the solution of Schrodinger equation. Focusing on parametrization for organic molecules, we have developed a family of transferable neural networks models accurate compared to reference quantum mechanical calculations at speeds 10^6 faster. The tutorial presented here will provide attendees with the opportunity to learn how to perform molecular simulations with Python and PyTorch framework using Google Colab. No code installation is necessary. We will showcase calculations of chemical reactions, thermochemistry calculations, structural optimization, and molecular dynamics (MD) simulations.

 

Timbits, coffee, tea will be served in STI A before the colloquium.