General Science

Privacy protection is paramount in designing and running health studies. However, most health research to date uses data stored in a centralized database, where analysis and model fitting is done with full access to the sensitive underlying data. Recent advances in federated learning enable building complex machine-learned models that are trained in a purely distributed fashion such that...

Cellular automata (CA) models have increasingly been used to simulate land use/cover changes (LUCC). Metaheuristic optimization algorithms such as particle swarm optimization (PSO) and genetic algorithm (GA) have been recently introduced into CA frameworks to generate more accurate simulations. Although Markov Chain Monte Carlo (MCMC) is simpler than PSO and GA, it is rarely used to calibrate...

Density functional theory (DFT) calculations are used in over 40,000 scientific papers each year, in chemistry, materials science, and far beyond. DFT is extremely useful because it is computationally much less expensive than ab initio electronic structure methods and allows systems of considerably larger size to be treated. However, the accuracy of any Kohn–Sham DFT calculation is limited by...

Materials design enables technologies critical to humanity, including combating climate change with solar cells and batteries. Many properties of a material are determined by its atomic crystal structure. However, prediction of the atomic crystal structure for a given material's chemical formula is a long-standing grand challenge that remains a barrier in materials design. We investigate a...