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We introduce an RG-inspired coarse-graining for extracting the collective features of data. The key to successful coarse-graining lies in finding appropriate pairs of data sets. We coarse-grain the two closest data in a regular real-space…
Protein folding and design are major biophysical problems, the solution of which would lead to important applications especially in medicine. Here a novel protein model capable of simultaneously provide quantitative protein design and…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Elastic network models, simple structure-based representations of biomolecules where atoms interact via short-range harmonic potentials, provide great insight into a molecule's internal dynamics and mechanical properties at extremely low…
Generative AI has made rapid progress in text, image, and video synthesis, yet text-to-3D modeling for scientific design remains particularly challenging due to limited controllability and high computational cost. Most existing 3D…
We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…
A numerical model able to simulate the grain breakage with the discrete element method, using the "Non-Smooth Contact Dynamics" is presented. The model reproduces 3D grains having complex shapes and is tested in single grain and in…
Additive manufacturing builds physical objects by accumulating layers upon layers of solidified material. This process is typically done with horizontal planar layers. However, fused filament printers have the capability to extrude material…
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 govern essential biological processes. Here, we approach…
High-aspect-ratio polymer materials are widely utilized in applications ranging from everyday materials such as clothing to specialized equipment in industrial and medical fields. Traditional fabrication methods, such as extrusion and…
Developing effective descriptions of the microscopic dynamics of many physical phenomena can both dramatically enhance their computational exploration and lead to a more fundamental understanding of the underlying physics. Previously, an…
We present a method for fine-grained face manipulation. Given a face image with an arbitrary expression, our method can synthesize another arbitrary expression by the same person. This is achieved by first fitting a 3D face model and then…
Capturing and predicting the effective mechanical properties of highly porous cellular media still represents a significant challenge for the research community, due to their complex structural interdependencies and known size effects.…
A novel approach for creating tool paths for continuous carbon fiber-reinforced thermoplastic 3D printing is introduced. The aim is to enable load-bearing connections while avoiding non-manufacturable crossings of paths by generating layer…
In this paper we present a variational technique that handles coarse-graining and passing to a limit in a unified manner. The technique is based on a duality structure, which is present in many gradient flows and other variational…
Shape-morphing structures possess the ability to change their shapes from one state to another, and therefore, offer great potential for a broad range of applications. A typical paradigm of morphing is transforming from an initial…
Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly…
We review a few representative examples of granular experiments or models where phase separation, accompanied by domain coarsening, is a relevant phenomenon. We first elucidate the intrinsic non-equilibrium, or athermal, nature of granular…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a universal, computationally efficient coarse-grained (CG) model…