Professor Akwum Onwunta is part of a team of four faculty researchers who secured a $800K grant from the U.S. Department of Energy (DOE) for their project titled “Harnessing Nonnegative Matrix Factorization for Advanced Computational Materials Modeling”. The grant was awarded through a competitive call promoted by DOE’s Office of Advanced Scientific Computing Research (ASCR).
The team comprises Professor Akwum Onwunta (Lehigh ISE), Professor Lifang He (Lehigh CSE), and Professor Bao Wang (University of Utah) as co-Principal Investigators, with Professor Chinedu Ekuma (Lehigh Physics) serving as the Principal Investigator. Each of the four researchers will support their respective research groups with $200K from the grant.
As conventional materials are near their performance limits, this pioneering research project will advance the discovery of novel materials for energy, sustainability, and advanced manufacturing. By developing innovative scientific machine learning (SciML) algorithms, the project will address the challenges of analyzing complex, high dimensional materials data.
Leveraging deep learning-assisted nonnegative matrix factorization (NMF) and diffusion models, the team will build scalable frameworks to uncover structure-property relationships and enable precise predictions of material behaviors. The project’s physics-informed approach enhances interpretability while addressing data scarcity, transforming "black-box" models into transparent tools for broad applications.
An open-source platform will consolidate these advancements, democratizing access to cutting-edge tools and empowering scientists across disciplines. This work supports the U.S. Department of Energy’s mission by driving breakthroughs in energy, environmental sustainability, and beyond.
Onwunta says “This grant provides a crucial opportunity to elevate my research by employing advanced computational techniques, specifically low-rank matrix factorization, to analyze high-dimensional data in materials modeling. I'm thrilled to be part of this pioneering interdisciplinary initiative and excited about the significant impact it will have.”