Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.
To overcome high-performance computing bottlenecks, a research team at PNNL proposed using graph theory, a mathematical field that explores relationships and connections between a number, or cluster, of points in a space.
The ChemSpace Tool, when fully developed, is intended to divide chemical space into three subsets: the detectable space, the identifiable space, and the region that includes compounds that are not detectable or identifiable.
Three PNNL authored papers were accepted as posters to the ICLR 2023 Workshop on Physics for Machine Learning and Workshop on Mathematical and Empirical Understanding of Foundation Models.
Bobbie-Jo Webb-Robertson is a leader with a PhD in decision sciences & engineering systems from Rensselaer Polytechnic Institute and experience in managing complex scientific programs and line organizations. She assumed the role 3/13/23.