About the Group
Great time at the #ACSFall2026 Meeting earlier this week. We thank all our symposium speakers for an amazing lineup of inspirational talks on electrochemical interfaces. It was great to catch up with old friends and meet many new ones. Chicago is a wonderful city, and I hope toā¦ pic.twitter.com/5rCO7MdTZx
— Jiayu Peng (@peng_jiayu) August 28, 2026
ā” Going to #ACSFall2026 in ten days? Interested in learning what really happens at electrochemical interfaces under reaction conditions? š¬ā”
— Jiayu Peng (@peng_jiayu) August 13, 2026
Join us in Chicago for our ENFLāCOLL Joint Symposium: Electrochemical Interfaces at the ACS Fall 2026 National Meeting!
š McCormickā¦ pic.twitter.com/ndAA7TcTTM
š Please help forward and spread the word! We are hiring a Postdoctoral Associate in Agentic AI Ć Computational Catalysis at the University at Buffalo.
— Jiayu Peng (@peng_jiayu) August 9, 2026
š The postdoc will join the Peng Research Group and work at the intersection of scientific AI, first-principles atomisticā¦ pic.twitter.com/o4g09ZKPi5
My students and I cannot wait to try the Empire AI Beta phase through our allocation! š½š¤š https://t.co/uOKQb1BIJx
— Jiayu Peng (@peng_jiayu) August 5, 2026
Excited and honored to be among the inaugural cohort of #GenesisMission PIs selected by the U.S. Department of Energy (@ENERGY) for our Phase I project, āCLEAR-AI: Closed-Loop, Efficient, Adaptive, and Robust AI for Agentic Chemical Manufacturing.ā
— Jiayu Peng (@peng_jiayu) July 23, 2026
CLEAR-AI will develop aā¦ pic.twitter.com/b5LRsuCbJY
We appreciate the funding support from the @AmerChemSociety Petroleum Research Fund (ACS PRF) for our groupās research.
— Jiayu Peng (@peng_jiayu) June 23, 2026
This two-year project will support our efforts to develop physics-driven AI approaches for accelerating the discovery of materials with unusual physicalā¦
Grateful to @NSF MPS-Chemistry and the organizers for organizing a wonderful two-day NSF Chemistry Early Career Investigator Workshop.
— Jiayu Peng (@peng_jiayu) June 3, 2026
I appreciated the helpful discussions and the opportunity to learn from NSF program officers, senior colleagues, and fellow early-careerā¦ pic.twitter.com/s8nfWlxE3p
Canāt wait for the #ACSSpring2026 Meeting in Atlanta starting tomorrow.
— Jiayu Peng (@peng_jiayu) March 21, 2026
On Tuesday (3/24) and Thursday (3/26), we are running the 3rd year of our @ACSCATLDivision Symposium, āData-Driven Catalyst Design: From Laptop to Lab Bench,ā organized by @GuoxiangH, @rsassary, Mariefelā¦ pic.twitter.com/uG0bhDEUZ4
An impressive venue for an intellectually engaging AI for Materials, Energy, and Chemical Sciences @GordonConf! Canāt wait for the next few days. pic.twitter.com/xfpaBLFdR7
— Jiayu Peng (@peng_jiayu) February 1, 2026
A great way to close out the yearāour first end-of-the-year research group dinner. šš
— Jiayu Peng (@peng_jiayu) December 12, 2025
A nice moment to reflect on and celebrate our first year and to look ahead to new ideas, challenges, and discoveries in the year to come. šāØ pic.twitter.com/ecqjGkVCSS
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
š Happy to write a News & Views article (https://t.co/84SmUPBQ0k) for the paper on the Open Materials 2024 (OMat24) inorganic materials dataset and models from the @AIatMeta FAIR Chemistry Team (@OpenCatalyst) just published in @NatComputSci.
— Jiayu Peng (@peng_jiayu) June 4, 2026
Many data-driven atomisticā¦ https://t.co/HLOpWv8mgj pic.twitter.com/kPrgUSelJ8
š” Can AI-driven materials discovery turn chemical disorder from a representational obstacle into a controllable design variable?
— Jiayu Peng (@peng_jiayu) May 21, 2026
āļø One thing I love about Materials Science and Engineering is that we rarely study perfect crystals alone. Defects, interfaces, disorders, andā¦ pic.twitter.com/IuybXoEqrz
š“š„ Lunar New Year today: the Year of the Fire Horse (once every 60 years!), a symbol of intensity, freedom, and rapid change.
— Jiayu Peng (@peng_jiayu) February 17, 2026
This theme feels oddly fitting for research in #HeterogeneousCatalysis right now. In just a few years, ālarge #AI modelsā (from universal / foundationā¦
Really glad to be part of this community effort and to see the final version of this roadmap paper now online in @NatureCatalysis. Many thanks to @XinGroup_VT and all the #AIMEDx workshop co-chairs for the wonderful leadership that made this possible.
— Jiayu Peng (@peng_jiayu) February 16, 2026
Check out thisā¦
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
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