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Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
There is growing interest in engineering unconventional computing devices that leverage the intrinsic dynamics of physical substrates to perform fast and energy-efficient computations. Granular metamaterials are one such substrate that has…
Spinodal metamaterials, with architectures inspired by natural phase-separation processes, have presented a significant alternative to periodic and symmetric morphologies when designing mechanical metamaterials with extreme performance.…
Time-varying nanostructures allow us to control the spatial and temporal properties of light. The temporal modulation of the nanostructures constitutes an additional degree of freedom to control their scattering properties on demand and in…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
Subwavelength photonic structures and metamaterials provide revolutionary approaches for controlling light. The inverse design methods proposed for these subwavelength structures are vital to the development of new photonic devices.…
We optimize multilayered anti-reflective coatings for photovoltaic devices, using modern evolutionary algorithms. We apply a rigorous methodology to show that a given structure, which is particularly regular, emerge spontaneously in a very…
In this Perspective, we highlight several recent studies that illustrate how inverse strategies using appropriate physical models and computational methods can address complex materials design questions.
In crystallography, a structure is typically represented by the arrangement of atoms in the direct space. Furthermore, space group symmetry and Wyckoff site notations are applied to characterize crystal structures with only a few variables.…
Amorphous materials are solids that lack long-range atomic order but possess complex short- and medium-range order. Unlike crystalline materials that can be described by unit cells containing few up to hundreds of atoms, amorphous materials…
A computationally-fast inverse design method for nanophotonic structures is presented. The method is based on two complementary convex optimization problems which modify the dielectric structure and resonant field respectively. The design…
Nonlinear metasurfaces offer a new paradigm to realize optical nonlinear devices with new and unparalleled behavior compared to nonlinear crystals, due to the interplay between photonic resonances and materials properties. The complicated…
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
Deep learning (DL) has revolutionized many fields such as materials design and protein folding. Recent studies have demonstrated the advantages of DL in the inverse design of structural colors, by effectively learning the complex nonlinear…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
Programmable structures are systems whose undeformed geometries and material property distributions are deliberately designed to achieve prescribed deformed configurations under specific loading conditions. Inflatable structures are a…
Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials.…
Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…
Inverse design of metasurfaces for the joint optimization of optical modulation and algorithmic decoding in computational optics presents significant challenges, especially in applications such as hyperspectral imaging. We introduce a…
Optical multilayer thin film structures have been widely used in numerous photonic domains and applications. The key component to enable these applications is the inverse design. Different from other photonic structures such as metasurface…