News – Peng Research Lab @ UB

About the Group

Excited for upcoming travels:
I'll present (1) a talk on GNNs for chemically disordered materials at @NAM29NACS (6/9, Mon, 11:10 am) and (2) a poster on electrocatalyst stability/restructuring in Water Electrolysis @GordonConf (6/15-20).#NAM29 #Catalysis https://t.co/Lr3OGctnCj
— Jiayu Peng (@peng_jiayu) June 6, 2025

Honored to be a part of Forbes 30 Under 30 Asia – Healthcare & Science – Class of 2025.
Grateful for the support I have received from my mentors and colleagues & Looking forward to growing as a scholar/teacher @UBengineering.#ForbesU30Asia @ForbesAsia https://t.co/mD7FVdN7fK
— Jiayu Peng (@peng_jiayu) May 15, 2025

Due in a week! Don’t miss the Call for Abstracts for our #ACSFall2025 symposium if you work on electrochemical interfaces for electrified chemical transformations.

Submit your abstract by March 31: https://t.co/GXAm4HY1ma #catalysis #energy #sustainability #decarbonization pic.twitter.com/qpKoUPhdho
— Jiayu Peng (@peng_jiayu) March 22, 2025

Can’t wait for our #DataDriven catalyst design symposium at #ACSSpring2025 on Tue, 3/25. We have a very exciting lineup of speakers, so please join us if you are around!
I’ll be in San Diego from Sun noon to Wed evening. Looking forward to seeing old friends and making new ones. pic.twitter.com/yQy8GiM3To
— Jiayu Peng (@peng_jiayu) March 20, 2025

A fantastic week of surface science in the Chemical Reactions on Surfaces GRC at Ventura, CA – very diverse talks and posters all the way from SXRD and APXPS of catalytic interfaces and battery interphases to MLIPs and data-driven surface sampling for modeling metal oxidation and… pic.twitter.com/MmGL2ZoN9P
— Jiayu Peng (@peng_jiayu) February 14, 2025

Attending my first IUPAC green chemistry conference. Many thanks to Prof. Buxing Han from the Institute of Chemistry, CAS, for the kind invitation and also for safekeeping my award plaque (as, unfortunately, I could not travel to the Netherlands to pick it up in Aug 2023). pic.twitter.com/nnlJA5dMlp
— Jiayu Peng (@peng_jiayu) October 20, 2024

Back to Honolulu for #PRiME2024! I'll be giving a talk on Tuesday afternoon. Feel free to stop by. pic.twitter.com/vftY8OY9Zq
— Jiayu Peng (@peng_jiayu) October 7, 2024

Please help repost and spread the word. My research group at @UBuffalo's Materials Design & Innovation (@UBengineering & @UBCAS) is recruiting multiple graduate students! https://t.co/jtFN49lQOy

If you are interested in combining data science and machine learning with …
— Jiayu Peng (@peng_jiayu) October 3, 2024

While #ACSFall2024 is coming to an end, I want to share that we are organizing the 2nd year of our @ACSCATLDivision symposium, “Data-Driven Catalyst Design: From Laptop to Lab Bench,” at #ACSSpring2025 in San Diego, CA, to be held on March 23-27, 2025!

This symposium will bring… pic.twitter.com/n4j9ZgPdsc
— Jiayu Peng (@peng_jiayu) August 22, 2024

I am thrilled to share that I will join the Department of Materials Design and Innovation at @UBuffalo as an Assistant Professor in January 2025! I feel very excited to be a part of a forward-leaning #MatSci department uniquely centered on the nexus of materials science and… pic.twitter.com/w67RlRc0gf
— Jiayu Peng (@peng_jiayu) May 17, 2024

New Publications

Check out our work just published in @NatureComms! https://t.co/0kMxJvAYIN

We’ve introduced alchemical degrees of freedom in GNNs & ML interatomic potentials to enable continuous interpolation of compositions and differentiable optimization of stoichiometries for complex…
— Jiayu Peng (@peng_jiayu) May 10, 2025

Proud to be a part of this work A very extensive review led by Tao and Haldrian on how confined water in various dimensions can regulate the thermodynamics and kinetics of water dynamics and (electro)catalysis. https://t.co/F6CsmisTCl
— Jiayu Peng (@peng_jiayu) February 6, 2025

New preprint alert! Our latest work @RGBLabMIT, “Learning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks,” is out on arXiv: https://t.co/3GAe6oH0Rh

Chemical ordering in crystalline materials, ranging from well-ordered elemental arrangements to…
— Jiayu Peng (@peng_jiayu) September 24, 2024

Can we unify the mechanistic pictures and #catalyst design principles for various direct liquid #fuelcells (e.g., methanol, ethanol, and formic acid)?
Check out our review in #EESCatalysis @RSC_Energy.#energy #decarbonization #sustainability https://t.co/AUGqzH6mGS
— Jiayu Peng (@peng_jiayu) August 5, 2024

Check out our recent work on understanding and predicting atomic orderings in multicomponent oxides just published at @CellRepPhysSci! Stay tuned—we will share a very cool follow-up study soon. @RGBLabMIT https://t.co/R6rEIG9qhK
— Jiayu Peng (@peng_jiayu) April 30, 2024