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
| 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! |
| May 14, 2026 | Prof. Shi will be attending the MOF 2026 conference in New Orleans in the coming week. He will be giving an oral talk on Mofography and a poster on PoroNet. |
| May 5, 2026 | Dr. Shi’s work, as the co-first author, on elucidating how the small difference in branched adsorbate leads to a big change in diffusivity in MFI-type zeolite was just published online in the Journal of Physical Chemistry C! |