Grier M. Jones, PhD
Electronic Structure theory, Machine Learning, and Computer Science
Announcement: ACS In Focus Release
I am very pleased to announce that our ACS In Focus digital primer, Molecular Representations for Machine Learning, has been released on Google Play and the ACS In Focus webpage. The overarching goal of this primer is to provide an overview of the basic categories of molecular representations and hands-on examples, using Python, so that…
Announcement: First Journal Cover!
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 for…
Announcement: Book Chapter Release!
I’m pleased to announce that our book chapter, Chapter 22. Data-driven acceleration of coupled-cluster and perturbation theory methods by Grier M. Jones, P. D. Varuna S. Pathirage, Konstantinos D. Vogiatzis in Quantum Chemistry in the Age of Machine Learning, published by Elsevier, is finally in press! In our book chapter, we discuss the data-driven quantum chemistry…
If people do not believe that mathematics is simple, it is only because they do not realize how complicated life is.
John Von Neumann
Grier Jones 