Rachel Kurchin

Usually writing code (or docs!) or triathlon-ing.

More at my website.


12:30 UTC

Building a Chemistry and Materials Science Ecosystem in Julia

07/28/2021, 12:30 PM2:00 PM UTC
BoF/Mini Track

Julia has a growing presence in the computational chemistry and materials science communities, already exhibiting best-in-class performance in several domains. However, a common set of tools, datatypes, and norms are largely lacking at present. In this session, we will have discussions to build consensus around a vision for such tools, with an emphasis on reusable structures/workflows, such as I/O for common file types, bindings for widely-used codes from other languages, and mathematical tools.

19:00 UTC

Introducing Chemellia: Machine Learning, with Atoms!

07/30/2021, 7:00 PM7:30 PM UTC

In this talk, I introduce Chemellia: a machine learning ecosystem (built on Flux.jl) designed for chemistry and materials science problems involving molecules, crystals, surfaces, etc. I will focus on two packages I have developed: first, ChemistryFeaturization, which allows customizable and invertible featurization of atomic systems. The second, AtomicGraphNets, implements graph neural network models tailored to atomic graphs, and substantially outperforms comparable Python packages.

Platinum sponsors

Julia Computing

Gold sponsors

Relational AI

Silver sponsors

Invenia LabsConningPumas AIQuEra Computing Inc.King Abdullah University of Science and TechnologyDataChef.coJeffrey Sarnoff

Media partners

Packt Publication

Fiscal Sponsor