Publications

Xiangyu Yin, Lorenz Biegler, Chrysanthos E. Gounaris (2023). Inverse Design of Metal-Organic Frameworks for Adsorption Processes: Learning Numerically Optimizable Surrogate Models of Isotherm Parameters.. In preparation.

Xiangyu Yin, Chrysanthos E. Gounaris (2022). Computational Discovery of Metal-organic Frameworks for Sustainable Energy Systems: Open Challenges. In Comput. Chem. Eng..

Christopher L. Hanselman, Xiangyu Yin, David C. Miller, Chrysanthos E. Gounaris (2022). Matopt: A python package for nanomaterials design using discrete optimization. In J. Chem. Inf. Model..

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Xiangyu Yin, Chrysanthos E. Gounaris (2021). Search methods for inorganic materials crystal structure prediction. In Curr. Opin. Chem. Eng..

Xiangyu Yin, Natalie M. Isenberg, Christopher L. Hanselman, James R. Dean, Giannis Mpourmpakis, Chrysanthos E. Gounaris (2021). Designing stable bimetallic nanoclusters via an iterative two-step optimization approach. In Mol. Syst. Des. Eng..