The SciDAC institutes, funded by DOE’s Advanced Scientific Computing Research program, deliver cutting-edge applied math, computer science, algorithms, and scientific software to drive breakthrough modeling and simulation in areas critical to the Department of Energy and its Office of Science.

LEarning-Accelerated Domain Science (LEADS) Institute 

The LEADS institute will introduce a paradigm shift into research by integrating scientific machine learning (SciML) directly into domain-specific challenges. By combining artificial intelligence with scientific computing, SciML can significantly accelerate scientific discovery through complex mappings that uncover and quantify phenomena which have proven formidable for non-machine learning approaches. LEADS will employ a protocol to gracefully scale the SciML approach from simple examples to the full complexity of a domain science problem. 

PNNL lead: Panos Stinis

Developing Advanced Methods for Nuclear Quantum Effects on Emergent Phenomena in Molecular and Condensed-Phase Systems Partnership 

Working with the FASTMath and RAPIDS Institutes, this partnership will focus on developing advanced methods for understanding nuclear quantum effects on emergent excited-state phenomena in molecular and condensed-phase systems. These phenomena—including zero-point energy, tunneling, and delocalization— fundamentally influence the structure, dynamics, and reactivity of molecular and condensed-phase systems. The team will work to create theoretical frameworks to rigorously account for nuclear quantum behavior in excited-state phenomena, combining domain science expertise with applied mathematics and computer science.

PNNL lead: Niri Govind