My core research expertise involves developing and employing a wide array of computational methods to discover, design, and characterize materials and systems that address critical challenges in energy and the environment. These methods span from stochastic techniques to molecular dynamics, density functional theory, quantum chemistry, and data science. Beyond contributing fundamental design principles for high-performing materials, my research has led to the discovery of record-breaking materials for hydrogen storage, natural gas storage, and thermal energy storage, alongside creating open-access databases, machine learning models, and Python APIs.
In data science, I have uniquely contributed to feature engineering, compressed sensing, classical machine learning algorithms, symbolic regression, and interpretable ML. My approach to feature engineering involves crafting or identifying a concise set of meaningful features for developing interpretable machine learning models, diverging from traditional data reduction techniques that often disregard the underlying physics. Moreover, I have enabled the use of compressed sensing-based algorithms for developing symbolic regressions for large datasets, utilizing statistical sampling and high-throughput computing. I’ve also integrated symbolic regression and constrained optimization methods for the inverse design of materials/systems to meet specific performance metrics, and I continue to merge machine learning with fundamental physical laws to demystify material stability and instability under industrial conditions.
Looking forward, my ongoing and future projects include employing machine learning for causal inference in healthcare to understand and predict outcomes and integrating AI to conduct comprehensive environmental and social impact analyses of materials/systems via life cycle analysis. Furthermore, I am exploring quantum computing and machine learning to drive innovation and transform vehicle energy systems and manufacturing processes.