Selected Publications

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In Context Learning and Reasoning for Symbolic Regression with Large Language Models

Sharlin, S. & Josephson, T. R. arXiv. 2024.
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Monte Carlo simulations of water pollutant adsorption at parts-per-billion concentration: A study on 1,4-dioxane

Sharlin, S., Lozano, R., & Josephson, T. R. Journal of Chemical Theory and Computation. 2024.
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Incorporating Background Knowledge in Symbolic Regression using a Computer Algebra System

Fox, C., Tran, N., Nacion, N., Sharlin, S., & Josephson, T. R. Machine Learning: Science and Technology. 2023.
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Formalizing Chemical Physics using the Lean Theorem Prover

Bobbin, M. P., Sharlin, S., Feyzishendi, P., Dang, A. H., Wraback, C. M., & Josephson, T. R. Digital Discovery. 2023.
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AI Descartes: Combining data and theory for derivable scientific discovery

Cornelio, C., Dash, S., Austel, V., Josephson, T. R., Goncalves, J., Clarkson, K., Megiddo, N., Khadir, B.E. and Horesh, L. Nature Communications. 2023.
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Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

Josephson, T. R.; Dauenhauer, P. J.; Tsapatsis, M.; Siepmann, J. I Journal of Computational Science. 2021.
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Interpretable Learning of Complex Multicomponent Adsorption Equilibria from Self-attention

Sun, Y., Josephson, T. R., Siepmann, J. I. ML4Molecules Workshop @ NeurIPS. 2020.
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Partial molar properties from molecular simulation using multiple linear regression

Josephson, T. R., Singh, R., Minkara, M. S., Fetisov, E. O., and Siepmann, J. I. Molecular Physics. 2019.
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Renewable lubricants with tailored molecular architecture

Liu, S., Josephson, T. R., Chen, Q. P., Norton, A. M., Siepmann, J. I., Saha, B., Vlachos, D. G.“ Science Advances. 2019.
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Cooperative catalysis by surface Lewis acid/silanol for selective fructose etherification on Sn-SPP zeolite

Josephson, T. R., DeJaco, R. F., Pahari, S., Ren, L., Guo, Q., Tsapatsis, M., Siepmann, J. I., Vlachos, D. G., Caratzoulas, S. ACS Catalysis. 2018.
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Distribution of open sites in the Sn-Beta zeolite

Josephson, T. R., Jenness, G. R., Caratzoulas, S., Vlachos, D. G. Microporous and Mesoporous Materials. 2017.
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