Data and Computational Engineering

CBE researchers are international leaders in computer modeling and analytics. Since the 1980s, we have been pioneers in bringing molecular simulations and electronic-structure modeling into chemical and biomolecular engineering, and this activity has broadened and deepened through ground-breaking research in theory, modeling, data science, applications and bioinformatics. We have discovered how Alzheimer’s-related amyloid plaques form, parsed the cellular diversity of the brain using next-generation single-cell transcriptomics and bioinformatics, revealed how cellulose pyrolyzes through elementary reactions into bio-oil, and what molecular-scale steps are used by homogeneous catalysis to manufacture polymers and chemicals. We are increasingly using machine learning to design new materials and mixtures that will give desired properties, to uncover the mechanisms of aging and of intracellular signal transduction, and to unravel composition measurements of complicated mixtures, also drawing from data sources like our high-throughput computer imaging and our two-dimensional gas chromatography. We are also developing advanced control and optimization algorithms, driven by data science techniques and inherent problem structures, for challenging problems in the contemporary, broadly defined process systems engineering. Among our strengths for creating these advances are our rich collaborations within the department, the university, and around the world, and access to world-class high-performance-computing resources.