Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

Unsupervised learning is becoming an essential tool to analyze the increasingly large
amounts of data produced by atomistic and molecular simulations, in material science, solid …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Molecular dynamics simulations provide a mechanistic description of molecules by relying
on empirical potentials. The quality and transferability of such potentials can be improved …

Coarse graining enables the investigation of molecular dynamics for larger systems and at
longer timescales than is possible at an atomic resolution. However, a coarse graining …

There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …

A generalized understanding of protein dynamics is an unsolved scientific problem, the
solution of which is critical to the interpretation of the structure-function relationships that …

Conspectus Designing new materials is vital for addressing pressing societal challenges in
health, energy, and sustainability. The combination of physicochemical laws and empirical …

Coarse‐grained (CG) modeling is an invaluable tool for the study of polymers and other soft
matter systems due to the span of spatiotemporal scales that typify their physics and …

Neural networks (NNs) often assign high confidence to their predictions, even for points far
out of distribution, making uncertainty quantification (UQ) a challenge. When they are …