Publications

C. Zeng, Harry Winston Sullivan, T. Egg, M. M. Martirossyan, P. Höllmer, J. Jin, R. G. Hennig, A. Roitberg, S. Martiniani, E. B. Tadmor, M. Liu (2026). MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching. arXiv Preprint.

Harry Winston Sullivan, Brennon L. Shanks, M. Cervenka, Michael P. Hoepfner (2025). Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data. Journal of Physical Chemistry B.

Brennon L. Shanks, Harry Winston Sullivan, Pavel Jungwirth, Michael P. Hoepfner (2025). Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Machine Learning Assisted Iterative Boltzmann Inversion. Journal of Chemical Physics.

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Brennon L. Shanks, Harry Winston Sullivan, Michael P. Hoepfner (2024). Bayesian Analysis Reveals the Key to Extracting Pair Potentials from Neutron Scattering Data. Journal of Physical Chemistry Letters.

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Brennon L. Shanks, Harry Winston Sullivan, Abdur R. Shazed, Michael P. Hoepfner (2024). Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models. Journal of Chemical Theory and Computation.

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