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We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
Microstructure reconstruction serves as a crucial foundation for establishing Process-Structure-Property (PSP) relationship in material design. Confronting the limitations of variational autoencoder and generative adversarial network within…
Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…
Establishing structure-property linkages in polycrystalline materials requires representative two- (2D) and three- (3D) dimensional microstructural inputs for full-field simulations. A core objective of microstructure characterization and…
The ability to generate 3D multiphase microstructures on-demand with targeted attributes can greatly accelerate the design of advanced materials. Here, we present a conditional latent diffusion model (LDM) framework that rapidly synthesizes…
Efficient exploration of the vast chemical space is a fundamental challenge in materials design and discovery, particularly for designing functional inorganic crystalline materials with targeted properties. Diffusion-based generative models…
AI-assisted protein design has emerged as a critical tool for advancing biotechnology, as deep generative models have demonstrated their reliability in this domain. However, most existing models primarily utilize protein sequence or…
While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…
A formula of grain growth rate, based on a nonlinear capillarity-driven relation, is derived to predict and interpret realistic growth processes in polycrystalline systems. The derived formula reveals how the growth and stagnation of grains…
The evolution of interfaces is intrinsic to many physical processes ranging from cavitation in fluids to recrystallization in solids. Computational modeling of interface motion entails a number of challenges, many of which are related to…
Crystal structure generation is a foundational challenge in materials discovery, particularly in designing functional inorganic crystalline materials with desired properties. Most existing diffusion-based generative models for crystals rely…
Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have…
We introduce MolMiner, a fragment-based, geometry-aware, and order-agnostic autoregressive model for molecular design. MolMiner supports conditional generation of molecules over twelve properties, enabling flexible control across…
Recent advances in Foundation Models for Materials Science are poised to revolutionize the discovery, manufacture, and design of novel materials with tailored properties and responses. Although great strides have been made, successes have…
The design of crystal materials plays a critical role in areas such as new energy development, biomedical engineering, and semiconductors. Recent advances in data-driven methods have enabled the generation of diverse crystal structures.…
The physical properties of polycrystalline materials depend on their microstructure, which is the nano-to-centimeter-scale arrangement of phases and defects in their interior. Such microstructure depends on the shape, crystallographic phase…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
In materials science, microstructures and their associated extrinsic properties are critical for engineering advanced structural and functional materials, yet their robust reconstruction and generation remain significant challenges. In this…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
Realistic microscale domains are an essential step towards making modern multiscale simulations more applicable to computational materials engineering. For this purpose, 3D computed tomography scans can be very expensive or technically…