Related papers: Towards "on-demand" van der Waals epitaxy with an …

Autonomous science platforms which make decisions on the fly are fundamentally changing the outlook for materials development. AI-driven schemes can effectively reduce the total number of iterations needed to arrive at the best…

The combination of two-dimensional (2D) materials into heterostructures enabled the formation of atomically thin devices with designed properties. To achieve a high density, bottom-up integration, the growth of these 2D heterostructures via…

We derive the electromagnetic medium equivalent to a collection of all-dielectric nano-particles (enjoying high refractive indices) distributed locally non-periodically in a smooth domain $\Omega$. Such distributions are used to model well…

Advances in hybrid quantum architectures hinge on topological materials that can be synthesized with precise stoichiometric and structural control at the nanoscale. While $Bi_4Te_3$ is a promising candidate due to its dual topological…

We introduce a novel ensemble approach for feature selection based on hierarchical stacking for non-stationarity and/or a limited number of samples with a large number of features. Our approach exploits the co-dependency between features…

This paper focuses on the task of 4D shape reconstruction from a sequence of point clouds. Despite the recent success achieved by extending deep implicit representations into 4D space, it is still a great challenge in two respects, i.e. how…

Engineering moir\'e superlattices in van der Waals heterostructures provides fundamental control over emergent electronic, structural, and optical properties allowing to affect topological and correlated phenomena. This control is achieved…

The search for refining 3D LiDAR data has attracted growing interest motivated by recent techniques such as supervised learning or generative model-based methods. Existing approaches have shown the possibilities for using diffusion models…

Dynamic-shape deep neural networks (DNNs) are rapidly evolving, attracting attention for their ability to handle variable input sizes in real-time applications. However, existing compilation optimization methods for such networks often rely…

In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…

In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for studying rare events and exploring complex free energy…

In biomolecular systems (especially all-atom models) with many degrees of freedom such as proteins and nucleic acids, there exist an astronomically large number of local-minimum-energy states. Conventional simulations in the canonical…

Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening. Here, we report new fast molecular dynamics-based…

Fabrication of custom-built heterostructures based on stacked 2D materials provides an effective method to controllably tune electronic and optical properties. To that end, optimizing fabrication techniques for building these…

This work introduces an innovative parallel, fully-distributed finite element framework for growing geometries and its application to metal additive manufacturing. It is well-known that virtual part design and qualification in additive…

Local climate information is crucial for impact assessment and decision-making, yet coarse global climate simulations cannot capture small-scale phenomena. Current statistical downscaling methods infer these phenomena as temporally…

By breaking the restrictions on traditional alloying strategy, the high entropy concept has promoted the exploration of the central area of phase space, thus broadening the horizon of alloy exploitation. This review highlights the marriage…

The search for high-quality transition metal dichalcogenides mono- and multi-layers grown on large areas is still a very active field of investigation nowadays. Here, we use molecular beam epitaxy to grow 15$\times$15 mm large WSe$_2$ on…

We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…

For many macromolecular systems the accurate sampling of the relevant regions on the potential energy surface cannot be obtained by a single, long Molecular Dynamics (MD) trajectory. New approaches are required to promote more efficient…