Benjamin X. Shi

A foundation model for atomistic materials chemistry

Ilyes Batatia, Philipp Benner, Yuan Chiang et al. · The Journal of Chemical Physics · 2025 · 61 citations · Full text

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

Benjamin X. Shi, Andrea Zen, Venkat Kapil et al. · Journal of the American Chemical Society · 2023 · 39 citations · Full text

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

Harveen Kaur, Flaviano Della Pia, Ilyes Batatia et al. · Faraday Discussions · 2024 · 33 citations · Full text

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water

Niamh O’Neill, Benjamin X. Shi, Kara D. Fong et al. · The Journal of Physical Chemistry Letters · 2024 · 28 citations · Full text

Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

Benjamin X. Shi, Rebecca J. Nicholls, Jonathan R. Yates · Physical review. B./Physical review. B · 2023 · 12 citations · Full text