Science & Engineering Challenges

What are some of the compelling science or engineering challenges the ALSDC Group faces?

• Catalytic functionality is often enabled by structural dynamics which has been largely ignored up to now.

• Our aim is to understand the dynamic nature of catalyst
configuration/conformation at the atomic level.

• This brings together materials and life sciences.

• We investigate structural dynamics in two types of catalytic systems: Enzymes (e.g., adenylate kinase) and Nanoparticles (e.g., Pt supported on CeO2).

Accelerating Progress through Data-Driven Discoveries

Experimental advances

• New detectors now allow large quantities of high time resolution data revealing structural dynamics
• New structural biology techniques

Large supercomputers

Data science advances

• New high dimensional dynamic models now available
• New deep learning based image denoising techniques

Move Beyond Current State of the Art

By developing methods to provide a highly quantitative data-driven description of dynamic behaviors of catalytic systems at an atomic level, we will provide a completely new paradigm for framing our understanding of enzyme/nanoparticle catalytic functions.

Overcoming Obstacles in Data Science

• Experimental measurements are very noisy
• Data have very high granularity (image sequences)
• Extracting interpretable high-level dynamic information

How do we propose to overcome these obstacles?

• Denoising techniques
• Dimensionality reduction via clustering
• Dynamic modeling: learned Markov model + spectral analysis to quantify temporal stability and identify mixing rates