Impact of surface point defects on the electronic and optical properties of GeSi bulk materials

Hai Wan, Haijuan Zhang, Huifeng Bi, Li Liu, Wanyu Zhao, Shuqi Wang and Qihang Lu

Phys. Chem. Chem. Phys., 2025, 27, 19537
DOI: 10.1039/D5CP02567B

Digital materials ecosystem: from databases to AI agents for autonomous discovery

Di Zhang, Xue Jia, Yuhang Wang, Heng Liu, Qian Wang, Seong-Hoon Jang, Daksh Shah, Songbo Ye, Hung Ba Tran and Hao Li

Chem. Sci., 2026, 17, 5782
DOI: 10.1039/D5SC09229A

Accelerating Catalysis Understanding via Large Language Model Data Extraction and Shallow Machine Learning Techniques

Brianna R. Farris and Kevin C. Leonard

JACS Au, 2025, 5, 5578
DOI: 10.1021/jacsau.5c01087

CatTSunami: Accelerating Transition State Energy Calculations with Pretrained Graph Neural Networks

Brook Wander, Muhammed Shuaibi, John R. Kitchin, Zachary W. Ulissi and C. Lawrence Zitnick

ACS Catal., 2025, 15, 5283
DOI: 10.1021/acscatal.4c04272

Machine Learning–Accelerated Discovery of Earth-Abundant Bimetallic Electrocatalysts for the Hydrogen Evolution Reaction

Ismail Can Oguz, Nabil Khossossi, Marco Brunacci, Haldun Bucak and Süleyman Er

ACS Catal., 2025, 15, 19461
DOI: 10.1021/acscatal.5c04967

Foundation models for atomistic simulation of chemistry and materials

Eric C.-Y. Yuan, Yunsheng Liu, Junmin Chen, Peichen Zhong, Sanjeev Raja, Tobias Kreiman, Santiago Vargas, Wenbin Xu, Martin Head-Gordon, Chao Yang, Samuel M. Blau, Bingqing Cheng, Aditi Krishnapriyan and Teresa Head-Gordon

Nat Rev Chem, 2026, 10, 212
DOI: 10.1038/s41570-025-00793-5

Spin-informed universal graph neural networks for simulating magnetic ordering

Wenbin Xu, Rohan Yuri Sanspeur, Adeesh Kolluru, Bowen Deng, Peter Harrington, Steven Farrell, Karsten Reuter and John R. Kitchin

Proc. Natl. Acad. Sci. U.S.A., 2025, 122
DOI: 10.1073/pnas.2422973122