Kaihang Shi
@kaihangs.bsky.social
Assistant Professor of Chemical Engineering at @UBuffalo. Research group website: https://shiresearchgroup.github.io/
Check out our first application of pore graph in ML. Beyond improved data efficiency, PoroNet provides intrinsic pore-level interpretability without expensive pore-level training labels, enabling scalable mechanistic insights and actionable design rules.
pubs.acs.org/doi/full/10....
pubs.acs.org/doi/full/10....
PoroNet: An Intrinsically Interpretable Pore Graph Neural Network for Resolving Pore-Level Adsorption in Metal–Organic Frameworks
Machine learning (ML) models have been widely used as efficient surrogates to predict adsorption in metal–organic frameworks (MOFs) for gas storage, chemical separations, and catalysis applications. T...
pubs.acs.org
June 6, 2026 at 6:56 AM
Check out our first application of pore graph in ML. Beyond improved data efficiency, PoroNet provides intrinsic pore-level interpretability without expensive pore-level training labels, enabling scalable mechanistic insights and actionable design rules.
pubs.acs.org/doi/full/10....
pubs.acs.org/doi/full/10....
Reposted by Kaihang Shi
Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal–Organic Framework http://dx.doi.org/10.1021/acs.jpcc.6c00023
February 10, 2026 at 3:33 PM
Machine Learning Interatomic Potentials for Modeling Framework Flexibility and Water Uptake in NbOFFIVE-1-Ni Metal–Organic Framework http://dx.doi.org/10.1021/acs.jpcc.6c00023
Check out our recent work on elucidating the mechanical and thermodynamic pressures, interfacial stress and interfacial free energy in ice nucleus.
How to harmonize the thermodynamic and mechanical pictures of solid-liquid interfaces is still an open question.
pubs.acs.org/doi/10.1021/...
How to harmonize the thermodynamic and mechanical pictures of solid-liquid interfaces is still an open question.
pubs.acs.org/doi/10.1021/...
Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation
Crystal nucleation studies using hard-sphere and Lennard-Jones models have shown that the actual (mechanical) pressure within the nucleus is lower than that in the surrounding liquid. Here, we use the...
pubs.acs.org
February 13, 2026 at 5:07 AM
Check out our recent work on elucidating the mechanical and thermodynamic pressures, interfacial stress and interfacial free energy in ice nucleus.
How to harmonize the thermodynamic and mechanical pictures of solid-liquid interfaces is still an open question.
pubs.acs.org/doi/10.1021/...
How to harmonize the thermodynamic and mechanical pictures of solid-liquid interfaces is still an open question.
pubs.acs.org/doi/10.1021/...
Reposted by Kaihang Shi
In this new paper in ACS Catalysis, XijunWang, @kaihangs.bsky.social, and Anyang Peng tackle some of the challenges in modeling supported amorphous metal oxide nanoclusters for methane activation. pubs.acs.org/doi/abs/10.1...
Computational Chemistry and Machine Learning-Assisted Screening of Supported Amorphous Metal Oxide Nanoclusters for Methane Activation
Activating the C–H bond in methane represents a cornerstone challenge in catalytic research. While several supported metal oxide nanoclusters (MeO-NCs) have shown promise for this reaction, their opti...
pubs.acs.org
December 14, 2024 at 7:41 PM
In this new paper in ACS Catalysis, XijunWang, @kaihangs.bsky.social, and Anyang Peng tackle some of the challenges in modeling supported amorphous metal oxide nanoclusters for methane activation. pubs.acs.org/doi/abs/10.1...
Reposted by Kaihang Shi
As my first post on @bsky.app, I'm happy to announce the publication of a paper describing the new (very fast!) GPU version of our RASPA simulation code, gRASPA. Congratulations to Zhao Li and the team!
November 20, 2024 at 9:55 PM
As my first post on @bsky.app, I'm happy to announce the publication of a paper describing the new (very fast!) GPU version of our RASPA simulation code, gRASPA. Congratulations to Zhao Li and the team!