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Yifei Michelle Liu

4 results in Authors: Yifei Michelle Liu

Theoretical and Computational Chemistry

Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields

Alessandra Mattei, Richard S. Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Yifei Michelle Liu, Kiran Sasikumar, Nathan S. Abraham, Rajni Miglani Bhardwaj, Marcus A. Neumann, Ahmad Y. Sheikh

Version 1 posted 23 May 2022

353

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Theoretical and Computational Chemistry

Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Sheikh, Michael Shirts, Matteo Salvalaglio

Version 3 posted 03 February 2025

427

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Theoretical and Computational Chemistry

Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

Version 3 posted 25 June 2024

626

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Theoretical and Computational Chemistry

Lattice free energies of molecular crystals using normalizing flow

Edgar Olehnovics, Yifei Michelle Liu, Nada Mehio, Ahmad Y Sheikh, Michael Shirts, Matteo Salvalaglio

Version 1 posted 08 April 2025

182

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