where curiosity flows . . .
How we turn theory + data into reliable prediction—through simulation, inference, and honest validation.
Computation & Models research is about turning ideas into reliable prediction. Models are how we test hypotheses, connect mechanisms to data, and explore regimes we can’t measure directly.
Start with the core research questions (trust, prediction, generalization), then follow the mathematical foundations and the practical tools that make models useful. Applied outcomes live in the “Applied Threads” section below.
Explore real-world themes where modeling, simulation, and inference drive progress.
Simulate systems to forecast behavior and stress-test decisions.
Explore →From electronic structure to candidate materials and properties.
Explore →Models that narrow search spaces and guide experiments.
Explore →Uncertainty-aware prediction for high-stakes systems.
Explore →Simulate systems to forecast behavior and stress-test decisions.
Explore →From electronic structure to candidate materials and properties.
Explore →Models that narrow search spaces and guide experiments.
Explore →Uncertainty-aware prediction for high-stakes systems.
Explore →