Public work establishing and using this workflow

(in chronological order)

Publications

  1. Shen, K., Sherck, N., Nguyen, M., Yoo, B., Köhler, S., Speros, J., Delaney, K.T., Fredrickson, G.H. and Shell, M.S., 2020. Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information. The Journal of Chemical Physics, 153(15), p.154116.

  2. Sherck, N., Shen, K., Nguyen, M., Yoo, B., Kohler, S., Speros, J.C., Delaney, K.T., Shell, M.S. and Fredrickson, G.H., 2021. Molecularly Informed Field Theories from Bottom-up Coarse-Graining. ACS Macro Letters, 10(5), pp.576-583.

Presentations

  1. Shen, K., Delaney, K., Shell, M.S. and Fredrickson, G., 2020. External Potential Ensembles to Improve the Learning of Transferable Coarse-Grained Potentials. Bulletin of the American Physical Society, 65.

  2. Shen, K., Nguyen, M., Sherck, N., Yoo, B., Kohler, S., Speros, J., Delaney, K., Shell, M.S. and Fredrickson, G., 2021. Multiscale simulation of surfactant self assembly: An Integrated Particle And Field-Theoretic Simulation Approach. Bulletin of the American Physical Society, 66.

  3. Sherck, N., Shen, K., Nguyen, M., Yoo, B., Koehler, S., Speros, J., Delaney, K., Shell, M.S. and Fredrickson, G., 2021. Constructing molecularly-informed field theories from bottom-up coarse-graining: Rethinking how we engineer soft matter formulations. In APS March Meeting Abstracts (Vol. 2021, pp. L12-010).

  4. Shen, K., Nguyen, M., Sherck, N., Yoo, B., Kohler, S., Speros, J., Delaney, K., Shell, M.S. and Fredrickson, G.H., 2021, November. [Invited Talk] a Multiscale Simulation Approach for Formulation Design: Using Bottom-up Coarse Graining to Bridge All-Atom and Field Theory Simulations. In 2021 AIChE Annual Meeting. AIChE.

  5. Nguyen, M., Sherck, N., Shen, K., Yoo, B., Kohler, S., Speros, J., Delaney, K., Shell, M.S. and Fredrickson, G., 2022. Predicting polyelectrolyte complex coacervation from a molecularly-informed field-theoretic simulation approach. Bulletin of the American Physical Society.