123 citations · 151 across the 4 of their papers we have counts for
5 papers
EurekaBench: Measuring Agentic Ability to Discover New Scientific Insights
Jiayi Geng, Zhengxuan Wu, Kevin S. Chen +12
When Isaac Newton discovered the law of gravitation, he did so through an iterative process of analyzing observed data such as planetary patterns, finding the underlying mechanisms…
Seven Useful Questions in Density Functional Theory
Steven Crisostomo, Ryan Pederson, John Kozlowski +6
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and w…
Machine learning and density functional theory
Ryan Pederson, Bhupalee Kalita, Kieron Burke
Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to…
Using Machine Learning to Find New Density Functionals
Bhupalee Kalita, Kieron Burke
Machine learning has now become an integral part of research and innovation. The field of machine learning density functional theory has continuously expanded over the years while…
How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems?
Bhupalee Kalita, Ryan Pederson, Jielun Chen +2
Kohn-Sham regularizer (KSR) is a differentiable machine learning approach to finding the exchange-correlation functional in Kohn-Sham density functional theory (DFT) that works for…