Related papers: Towards "on-demand" van der Waals epitaxy with an …
Discovery of two-dimensional materials with unique electronic, superior optoelectronic or intrinsic magnetic order have triggered worldwide interests among the fields of material science, condensed matter physics and device physics.…
Molecular beam epitaxy (MBE) has been used to create high-quality, large-scale two-dimensional van der Waals (2D vdW) materials. However, due to the strong adhesion between the substrate and deposited materials, the peel-off and dry…
Diffusion models have shown remarkable performance in generation problems over various domains including images, videos, text, and audio. A practical bottleneck of diffusion models is their sampling speed, due to the repeated evaluation of…
Sampling complex free energy surfaces is one of the main challenges of modern atomistic simulation methods. The presence of kinetic bottlenecks in such surfaces often renders a direct approach useless. A popular strategy is to identify a…
An efficient computational approach for optimal reconstruction of binary-type images suitable for models in various applications including biomedical imaging is developed and validated. The methodology includes derivative-free optimization…
The tumor microenvironment (TME) is a spatially heterogeneous ecosystem where cellular interactions shape tumor progression and response to therapy. Multiplexed imaging technologies enable high-resolution spatial characterization of the…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor…
Two-dimensional (2D) superconductors provide a powerful building block for engineering emergent quantum states shaped by reduced dimensionality, enhanced quantum fluctuations, and interfacial symmetry breaking. In van der Waals…
Real-time analysis of the growth modes during homoepitaxial (0001)GaN growth by plasma-assisted molecular beam epitaxy was performed using reflection high energy electron diffraction. A growth mode map was established as a function of Ga/N…
We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more…
Defect-free epitaxial growth of 2D materials is one of the holy grails for a successful integration of van der Waals (vdW) materials in the semiconductor industry. The large-area (quasi-)vdW epitaxy of layered 2D chalcogenides is…
Materials science inherently spans disciplines: experimentalists use advanced microscopy to uncover micro- and nanoscale structure, while theorists and computational scientists develop models that link processing, structure, and properties.…
Comparing mathematical models offers a means to evaluate competing scientific theories. However, exact methods of model calibration are not applicable to many probabilistic models which simulate high-dimensional spatio-temporal data.…
Dataset distillation (DD) has emerged as a powerful paradigm for dataset compression, enabling the synthesis of compact surrogate datasets that approximate the training utility of large-scale ones. While significant progress has been…
The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trained on many different chemical elements and domains, these…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
Exponential increases in scientific experimental data are outstripping the rate of progress in silicon technology. As a result, heterogeneous combinations of architectures and process or device technologies are increasingly important to…
The naturally existing chalcogenide Bi2Se3 is topologically nontrivial due to the band inversion caused by strong spin-orbit coupling inside the bulk of the material. The surface states are spin polarized, protected by the time-inversion…