Publications

Google Scholar · 217 citations · h-index 6 · i10-index 6 (as of April 2026)

2025

Sci Adv

Wide-ranging predictions of new stable compounds powered by recommendation engines

SD Griesemer, B Baldassarri, R Zhu, J Shen, K Pal, CW Park, et al.

Science Advances 11(1), eadq1431 · 2025 10 citations

JACS

Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2

H Daglar, Z Zhou, R Zhu, P Parihar, JI Siepmann, OM Yaghi, L Gagliardi

Journal of the American Chemical Society 148(1), 1614-1622 · 2025 2 citations

PNAS

Cartesian equivariant representations for learning and understanding molecular orbitals

DS King, D Grzenda, R Zhu, N Hudson, I Foster, B Cheng, L Gagliardi

Proceedings of the National Academy of Sciences 122(48), e2510235122 · 2025 2 citations

ChemRxiv

Bayesian optimization hackathon for chemistry and materials

S Baird, M Ansari, Z Afzal, Q Ai, A Al-Feghali, M Alain, M Altamirano, et al.

ChemRxiv · 2025 preprint 1 citation

2024

Comm Chem

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

H Park, X Yan, R Zhu, EA Huerta, S Chaudhuri, D Cooper, I Foster, et al.

Communications Chemistry 7(1), 21 · 2024 96 citations

arXiv

Reflections from the 2024 large language model (LLM) hackathon for applications in materials science and chemistry

Y Zimmermann, A Bazgir, Z Afzal, F Agbere, Q Ai, N Alampara, et al.

arXiv 2411.15221 · 2024 preprint 16 citations

2023

npj CM

Center-environment deep transfer machine learning across crystal structures: from spinel oxides to perovskite oxides

Y Li, R Zhu, Y Wang, L Feng, Y Liu

NPJ Computational Materials 9(1), 109 · 2023 56 citations

MLST

End-to-end AI framework for interpretable prediction of molecular and crystal properties

H Park, R Zhu, EA Huerta, S Chaudhuri, E Tajkhorshid, D Cooper

Machine Learning: Science and Technology 4(2), 025036 · 2023 18 citations

APL ML

Materials cartography: A forward-looking perspective on materials representation and devising better maps

SB Torrisi, MZ Bazant, AE Cohen, MG Cho, JS Hummelshøj, L Hung, et al.

APL Machine Learning 1(2) · 2023 11 citations

APS

How to Search for Stable Inorganic Compounds More Efficiently

S Griesemer, R Zhu, K Pal, C Park, L Ward, C Wolverton

APS March Meeting Abstracts 2023, A53.007 · 2023 abstract

2022

arXiv

Correlating research octane numbers of gasoline surrogates with high temperature oxidation characteristics

R Zhu

arXiv 2201.00800 · 2022 preprint