Related papers: PolyCrysDiff: Controllable Generation of Three-Dim…

Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle…

Texture map production is an important part of 3D modeling and determines the rendering quality. Recently, diffusion-based methods have opened a new way for texture generation. However, restricted control flexibility and limited prompt…

Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…

Synthesis of rationally designed nanostructured materials with optimized mechanical properties, e.g., high strength with considerable ductility, requires rigorous control of diverse microstructural parameters including the mean size, size…

Recently, 3D generative models have shown promising performances in structure-based drug design by learning to generate ligands given target binding sites. However, only modeling the target-ligand distribution can hardly fulfill one of the…

Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…

Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…

Bio-inspired composites are a great promise for mimicking the extraordinary and highly efficient properties of natural materials. Recent developments in voxel-by-voxel 3D printing have enabled extreme levels of control over the material…

Generative design marks a significant data-driven advancement in the exploration of novel inorganic materials, which entails learning the symmetry equivalent to the crystal structure prediction (CSP) task and subsequent learning of their…

Strain localization in granular materials arises from complex microscale dynamics, including intermittent particle rearrangements and spatiotemporally correlated deformation. While dynamic heterogeneity (DH) and dynamic facilitation (DF)…

The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…

We present an original approach for predicting the static recrystallization texture development during annealing of deformed crystalline materials. The microstructure is considered as a population of subgrains and grains whose sizes and…

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 introduce CrystalFormer, a transformer-based autoregressive model specifically designed for space group-controlled generation of crystalline materials. By explicitly incorporating space group symmetry, CrystalFormer greatly reduces the…

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

A qualitative behavior of grain size dependent resistance of polycrystalline films has been worked out by extending the earlier model (Volger's model) for polycrystalline films. Growth of grain size is considered to be accompanied with a…

Most natural objects have inherent complexity and variability. While some simple objects can be modeled from first principles, many real-world phenomena, such as cloud formation, require computationally expensive simulations that limit…

We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…

Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…

In medical imaging, the diffusion models have shown great potential for synthetic image generation tasks. However, these approaches often lack the interpretable connections between the generated and real images and can create anatomically…