Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes

1 code implementation • 19 Dec 2020 • Penelope Jones, Fabian Coupette, Andreas Härtel, Alpha A. Lee

Electrolytes play an important role in a plethora of applications ranging from energy storage to biomaterials.

Data-Driven Discovery of Molecular Photoswitches with Multioutput Gaussian Processes

1 code implementation • 28 Jun 2020 • Ryan-Rhys Griffiths, Jake L. Greenfield, Aditya R. Thawani, Arian R. Jamasb, Henry B. Moss, Anthony Bourached, Penelope Jones, William McCorkindale, Alexander A. Aldrick, Matthew J. Fuchter Alpha A. Lee

Separating the electronic absorption bands of these isomers is key to selectively addressing a specific isomer and achieving high photostationary states whilst overall red-shifting the absorption bands serves to limit material damage due to UV-exposure and increases penetration depth in photopharmacological applications.

BIG-bench Machine Learning Gaussian Processes

Precision Medicine as an Accelerator for Next Generation Cognitive Supercomputing

no code implementations • 29 Apr 2018 • Edmon Begoli, Jim Brase, Bambi DeLaRosa, Penelope Jones, Dimitri Kusnezov, Jason Paragas, Rick Stevens, Fred Streitz, Georgia Tourassi

In the past several years, we have taken advantage of a number of opportunities to advance the intersection of next generation high-performance computing AI and big data technologies through partnerships in precision medicine.