About the Group
Unforgettable two weeks of #AMIC2025 and #AI4X2025 conferences in
— Jiayu Peng (@peng_jiayu) July 15, 2025. Very much enjoyed the opportunity to catch up with colleagues and make new friends, as well as tasting the Musang King durian. 😀 pic.twitter.com/nAESd9X1ue
I had the great pleasure of visiting the Department of Chemistry and the Department of Materials Science and Engineering at the @NUSingapore today! Huge thanks to @PengfeiOu for hosting me and for organizing my visit agenda. I deeply enjoyed the chance to present our work, while… pic.twitter.com/32jcmEBgvP
— Jiayu Peng (@peng_jiayu) July 7, 2025
I had a fantastic visit today to the School of Chemistry, Chemical Engineering and Biotechnology (CCEB) at @NTUsg! Many thanks to @nitish_gov for hosting me. I appreciate the opportunity to share our research, and it was great to meet @HaoboLi4, @ZC30934713, @tejchoksi,… pic.twitter.com/O5khWe2bM2
— Jiayu Peng (@peng_jiayu) July 2, 2025
I had a great time visiting and giving a seminar talk at @TohokuUnivAIMR, one of Asia's top-notch materials science research centers.
— Jiayu Peng (@peng_jiayu) June 28, 2025
Really enjoyed my time there, and many thanks to @HaoLiLab_DigCat for the invitation! pic.twitter.com/QU61LrNnGS
Excited for upcoming travels:
— Jiayu Peng (@peng_jiayu) June 6, 2025
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
Honored to be a part of Forbes 30 Under 30 Asia – Healthcare & Science – Class of 2025.
— Jiayu Peng (@peng_jiayu) May 15, 2025
Grateful for the support I have received from my mentors and colleagues & Looking forward to growing as a scholar/teacher @UBengineering.#ForbesU30Asia @ForbesAsiahttps://t.co/mD7FVdN7fK
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.
— Jiayu Peng (@peng_jiayu) March 22, 2025
Submit your abstract by March 31: https://t.co/GXAm4HY1ma#catalysis #energy #sustainability #decarbonization pic.twitter.com/qpKoUPhdho
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!
— Jiayu Peng (@peng_jiayu) March 20, 2025
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
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
— Jiayu Peng (@peng_jiayu) October 3, 2024
If you are interested in combining 🤖 data science and machine learning with ⚛️…
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!
— Jiayu Peng (@peng_jiayu) August 22, 2024
This symposium will bring… pic.twitter.com/n4j9ZgPdsc
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
— Jiayu Peng (@peng_jiayu) May 10, 2025
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…
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
— Jiayu Peng (@peng_jiayu) September 24, 2024
⚛️ Chemical ordering in crystalline materials, ranging from well-ordered elemental arrangements to…
Can we unify the ⚛️mechanistic pictures⚛️ and 🧪#catalyst design principles🧪 for various ⚡direct liquid #fuelcells⚡ (e.g., methanol, ethanol, and formic acid)?
— Jiayu Peng (@peng_jiayu) August 5, 2024
Check out our review in #EESCatalysis @RSC_Energy.#energy #decarbonization #sustainabilityhttps://t.co/AUGqzH6mGS
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