相关论文: High-Throughput $\textit{Ab Initio}$ Design of Ato…
Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Metamaterials, engineered materials with architected structures across multiple length scales, offer unprecedented and tunable mechanical properties that surpass those of conventional materials. However, leveraging advanced machine learning…
We introduce a new paradigm for immersed finite element and isogeometric methods based on interpolating function spaces from an unfitted background mesh into Lagrange finite element spaces defined on a foreground mesh that captures the…
During the reversible insertion of ions, lattices in intercalation materials undergo structural transformations. These lattice transformations generate misfit strains and volume changes that, in turn, contribute to the structural decay of…
A flat sheet programmed with a planar pattern of spontaneous shape change will morph into a curved surface. Such metric mechanics is seen in growing biological sheets, and may be engineered in actuating soft matter sheets such as…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…
Hypergraphs are generalisation of graphs in which a hyperedge can connect any number of vertices. It can describe n-ary relationships and high-order information among entities compared to conventional graphs. In this paper, we study the…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
Machine learning interatomic potentials (MLIPs) can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice in MLIPs involves the trade-off between invariant and equivariant…
Interfaces in materials are often treated as massless geometric boundaries, and many kinetic models adopt an overdamped assumption. In this Letter, we show that grain boundaries exhibit inertial behavior under high-frequency oscillatory…
We present Interfaze, a system that treats modern LLM applications as a problem of building and acting over context, not just picking the right monolithic model. Instead of a single transformer, we combine (i) a stack of heterogeneous DNNs…
We propose DFModel, a modeling framework for mapping dataflow computation graphs onto large-scale systems. Mapping a workload to a system requires optimizing dataflow mappings at various levels, including the inter-chip (between chips)…
Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
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…
The engineering of superlattices in two-dimensional van der Waals materials has enabled the realization of rich phase diagrams hosting topological and strongly correlated phases. While incommensurability is widespread in three-dimensional…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…