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Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
We present a multi-level elastodynamics timestep solver for accelerating incremental potential contact (IPC) simulations. Our method retains the robustness of gold standard IPC in the face of intricate geometry, complex heterogeneous…
Topology optimization methods have widely been used in various industries, owing to their potential for providing promising design candidates for mechanical devices. However, their applications are usually limited to the objects which do…
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they…
Can computers perceive the physical properties of objects solely through vision? Research in cognitive science and vision science has shown that humans excel at identifying materials and estimating their physical properties based purely on…
High Performance Distributed Computing is essential to boost scientific progress in many areas of science and to efficiently deploy a number of complex scientific applications. These applications have different characteristics that require…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Industrial cyber physical systems operate under heterogeneous sensing, stochastic dynamics, and shifting process conditions, producing data that are often incomplete, unlabeled, imbalanced, and domain shifted. High-fidelity datasets remain…
In the present work, a new computational framework for structural topology optimization based on the concept of moving deformable components is proposed. Compared with the traditional pixel or node point-based solution framework, the…
Despite large incentives, ecorrectness in software remains an elusive goal. Declarative programming techniques, where algorithms are derived from a specification of the desired behavior, offer hope to address this problem, since there is a…
This paper proposes a new class of hardware accelerators to alleviate bottlenecks in the acquisition, analytics, storage and computation of information carried by wideband streaming signals.
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
Application autotuning is a promising path investigated in literature to improve computation efficiency. In this context, the end-users define high-level requirements and an autonomic manager is able to identify and seize optimization…
We report a deep generative model for regression tasks in materials informatics. The model is introduced as a component of a data imputer, and predicts more than 20 diverse experimental properties of organic molecules. The imputer is…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…