About the Group
Really enjoyed my visit to the Department of Mechanical Engineering at @UofR today to share our workāmany thanks to Prof. Wenjie Zang for hosting me. š
— Jiayu Peng (@peng_jiayu) November 15, 2025
It was great coming to our neighboring city for the first time, meeting and getting to know more about @Gang_Fan1, @aet_ice,ā¦ pic.twitter.com/rhi60Yefij
Great time at the #ACSFall2025 Meeting in DC this week. It was great to catch up with old friends and meet many new ones. Many thanks to our speakers who form a fantastic lineup of inspirational talks. It has also been a pleasure to be part of @ACS_ENFL over the past few years asā¦ pic.twitter.com/nUrLbQkq9u
— Jiayu Peng (@peng_jiayu) August 20, 2025
Canāt wait for #ACSFall2025 Meeting in DC.
— Jiayu Peng (@peng_jiayu) August 16, 2025
On Monday (8/18) and Tuesday (8/19), we are running an @ACS_ENFL symposium, āElectrochemical Interfaces for Electrified Chemical Transformations,ā organized by @ChangLiuUVA, @YaoYang_Cornell, Hua Zhou @argonne, Yugang Zhangā¦ pic.twitter.com/ibL3V1ITH7
Iāve had a great time presenting our work at the #Accelerate25 Conference in Toronto this week. I also very much appreciate the opportunity to visit and give a seminar talk at @ChemEng_UofT yesterdayāmany thanks to @yuweilai93 and Cathy Chin for hosting me.
— Jiayu Peng (@peng_jiayu) August 15, 2025
It is my first-everā¦ pic.twitter.com/v6BQ2BGpaW
We are very proud of Paul Treusdell (our undergraduate researcher), who presented his summer project at the @UBuffalo Undergraduate Research Conference last week and the @UBengineering Summer Undergraduate Research Symposium yesterday! š
— Jiayu Peng (@peng_jiayu) July 31, 2025
Paul has been supported by the UB Summerā¦ pic.twitter.com/gnx17G37Gn
Unforgettable two weeks of #AMIC2025 and #AI4X2025 conferences in šøš¬. Very much enjoyed the opportunity to catch up with colleagues and make new friends, as well as tasting the Musang King durian. š pic.twitter.com/nAESd9X1ue
— Jiayu Peng (@peng_jiayu) July 15, 2025
I had the great pleasure of visiting the Department of Chemistry and the Department of Materials Science and Engineering at theĀ @NUSingapore today! Huge thanks to @PengfeiOu for hosting me and for organizing my visit agenda. I deeply enjoyed the chance to present our work, whileā¦ 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,ā¦ 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 ā Healthcare & Science ā 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
Canāt 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
Iāll 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 andā¦ pic.twitter.com/MmGL2ZoN9P
— Jiayu Peng (@peng_jiayu) February 14, 2025
Attending my first IUPAC green chemistry conference. š 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). š 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. šļø pic.twitter.com/vftY8OY9Zq
— Jiayu Peng (@peng_jiayu) October 7, 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 andā¦ pic.twitter.com/w67RlRc0gf
— Jiayu Peng (@peng_jiayu) May 17, 2024
New Publications
Our AI Agent journal, where I serve as the Editor-in-Chief, published a new Commentary paper by Prof. Jiayu Peng! @ai_aiagent @OAE_Publishing @peng_jiayu
— Digital Materials Lab (Hao Li Lab) (@HaoLiLab_DigCat) November 24, 2025
"Accelerating multimetallic catalyst discovery with robotics and agentic AI" – AI Agenthttps://t.co/djqRD3z8xp
Excited to share the first article from our AIMEDx Workshop on Heterogeneous Catalysis! @johnkitchin @TheorHetCatICIQ @nschweitz1 With 21 authors, we present a forward-looking roadmap. More to come, stay tuned!https://t.co/i14KZVyNbH
— Hongliang Xin (@XinGroup_VT) September 16, 2025
Thanks to @NSF for supporting the workshop. pic.twitter.com/SVonqZts9R
āØ New publication alert!
— Jiayu Peng (@peng_jiayu) July 30, 2025
Iām excited to share the first paper from my research group, on the cover of this weekās @JChemPhys and freely accessible here: https://t.co/tbaKiqA78r
Whatās inside? I offer a personal perspective on how physics-driven machine learningāfromā¦ pic.twitter.com/lxY8ty7dY3
Check out our work just published in @NatureComms! https://t.co/0kMxJvAYIN
— Jiayu Peng (@peng_jiayu) May 10, 2025
Weāve introduced alchemical degrees of freedom in GNNs & ML interatomic potentials to enable continuous interpolation of compositions and differentiable optimization of stoichiometries for complexā¦
Proud to be a part of this work š 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
š¢ New preprint alert! Our latest work @RGBLabMIT, āLearning Ordering in Crystalline Materials with Symmetry-Aware Graph Neural Networks,ā is out on arXiv: https://t.co/3GAe6oH0Rh
— Jiayu Peng (@peng_jiayu) September 24, 2024
āļø Chemical ordering in crystalline materials, ranging from well-ordered elemental arrangements toā¦
Can we unify the āļømechanistic picturesāļø and š§Ŗ#catalyst design principlesš§Ŗ for various ā”direct liquid #fuelcellsā” (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 tunedāwe will share a very cool follow-up study soon. @RGBLabMIT https://t.co/R6rEIG9qhK
— Jiayu Peng (@peng_jiayu) April 30, 2024