Related papers: PolyCrysDiff: Controllable Generation of Three-Dim…
Intergranular fracture in polycrystals is often simulated by finite elements coupled to a cohesive-zone model for the interfaces, requiring cohesive laws for grain boundaries as a function of their geometry. We discuss three challenges in…
Multiscale systems are ubiquitous in science and technology, but are notoriously challenging to simulate as short spatiotemporal scales must be appropriately linked to emergent bulk physics. When expensive high-dimensional dynamical systems…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
Human creativity follows a perceptual process, moving from abstract ideas to finer details during creation. While 3D generative models have advanced dramatically, models specifically designed to assist human imagination in 3D creation --…
Classical particle systems characterized by continuous size polydispersity, such as colloidal materials, are not straightforwardly described using statistical mechanics, since fundamental issues may arise from particle distinguishability.…
Graph generation is a fundamental problem in graph learning with broad applications across Web-scale systems, knowledge graphs, and scientific domains such as drug and material discovery. Recent approaches leverage diffusion models for…
Rigorous theories connecting physical properties of a heterogeneous material to its microstructure offer a promising avenue to guide the computational material design and optimization. We present here an efficient Fourier-space based…
Droplet-based microfluidics systems have become widely used in recent years thanks to their advantages, varying from the possibility of handling small fluid volumes to directly synthesizing and encapsulating various living forms for…
Precise geometric control in image generation is essential for engineering \& product design and creative industries to control 3D object features accurately in image space. Traditional 3D editing approaches are time-consuming and demand…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models…
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…
Microfluidic chips provide unparalleled control over droplets and jets, which have advanced all natural sciences. However, microfluidic applications could be vastly expanded by increasing the per-channel throughput and directly exploiting…
Existing autoregressive (AR) methods for generating artist-designed meshes struggle to balance global structural consistency with high-fidelity local details, and are susceptible to error accumulation. To address this, we propose…
Generative models hold the promise of significantly expediting the materials design process when compared to traditional human-guided or rule-based methodologies. However, effectively generating high-quality periodic structures of materials…
Microstructures, characterized by intricate structures at the microscopic scale, hold the promise of important disruptions in the field of mechanical engineering due to the superior mechanical properties they offer. One fundamental…
Establishing a realistic three-dimensional (3D) microstructure is a crucial step for studying microstructure development of hardened cement pastes. However, acquiring 3D microstructural images for cement often involves high costs and…