I am pleased to announce that the journal cover from my first, first author paper has been released in this month’s issue of Inorganic Chemistry Frontiers! In this study, we use a combination of density functional theory (DFT), machine learning (ML), and topological data analysis (TDA) for a high-throughput screening of 181k high-valent Fe(IV)-oxos forContinue reading “Announcement: First Journal Cover!”
Tag Archives: Machine Learning
Batched Jupyter Jobs with Papermill
From June 27-29, 2022 I attended the 2022 Cyberinfrastructure-Enabled Machine Learning (CIML) Summer Institute hosted by the San Diego Supercomputer Center (SDSC) at the University of California San Diego via Zoom. The goal of CIML was to teach best practices for scalable machine learning on high-performance computing (HPC) resources. In the future, I may writeContinue reading “Batched Jupyter Jobs with Papermill”
A Brief Overview of What I do
This is a short description of what I do as a theoretical and computational chemist. I wanted this blog to be to the point. The heavy mathematical details and jargon are omitted. This blog is dedicated to my cousin and fellow blogger, Denny McBride (1970-2020) My laboratory does not look like one you would probablyContinue reading “A Brief Overview of What I do”
Grier Jones 