Research Update: Computational materials discovery in soft matter
Soft matter embodies a wide range of materials, which all share the common characteristics of weak interaction energies determining their supramolecular structure. This complicates structure-property predictions and hampers the direct application of data-driven approaches to their modeling. We present several aspects in which these methods play a role in designing soft-matter materials: drug design as well as information-driven computer simulations, e.g., histogram reweighting. We also discuss recent examples of rational design of soft-matter materials fostered by physical insight and assisted by data-driven approaches. We foresee the combination of data-driven and physical approaches a promising strategy to move the field forward.
Several aspects in which data-driven and physical approaches play a role in designing soft-matter materials are presented: drug design as well as information-driven computer simulations, e.g., histogram reweighting.
@article{Bereau_2016, title={Research Update: Computational materials discovery in soft matter}, volume={4}, ISSN={2166-532X}, url={http://dx.doi.org/10.1063/1.4943287}, DOI={10.1063/1.4943287}, number={5}, journal={APL Materials}, publisher={AIP Publishing}, author={Bereau, Tristan and Andrienko, Denis and Kremer, Kurt}, year={2016}, month=mar }
