Welcome to the DP Lab (Digital Porous Materials Lab) @ University at Buffalo! We are a computational and theoretical research group. We leverage machine learning, quantum and molecular-level modeling, statistical mechanics, and mathematical modeling:

  • To gain fundamental understanding at the interface of materials science and chemical physics.
  • To develop cutting-edge porous materials solutions to major societal problems facing our planet.

We are also an affiliate member of the Acceleration Consortium, an initiative to accelerate the discovery of advanced materials and molecules with the power of AI, robotics, and advanced computing.

News

Oct 13, 2026 Congratulations to Areej for winning the Excellence in Computational Material Research Award at the 29th CBE Graduate Symposium!
Aug 16, 2026 Dr. Shi’s collaborative work as a contributing author on building a physics-aware AI ecosystem for solid-state hydrogen storage materials is now published in ACS Energy Letters!
Jul 23, 2026 Our collaborative work on synthesizing high-entropy MOFs using non-equilibrium methods is now published in Advanced Materials. Congratulations to Chao!
Jun 12, 2026 Prof. Shi just delivered an invited talk at the Seagate AI/ML Working Group Distinguished Speaker Series!
May 29, 2026 PoroNet is now published online in JCTC. Congratulations to Chao and Arun!