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The electrochemical doping transformation in organic semiconductor devices is studied in application to light-emitting cells. It is shown that the device performance can be significantly improved by utilizing new fundamental properties of…

Single-photon cooling is a recently introduced method to cool atoms and molecules for which standard methods might not be applicable. We numerically examine this method in a two-dimensional wedge trap as well as in a two-dimensional…

This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…

Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…

Particle track reconstruction, in which the trajectories of charged particles are determined, is a critical and time consuming component of the full event reconstruction chain. The underlying software is complex and consists of a number of…

Multidimensional optimization has consistently been a critical challenge in engineering. However, traditional simulation-based optimization methods have long been plagued by significant limitations: they are typically capable of optimizing…

Inverse design problems are common in engineering and materials science. The forward direction, i.e., computing output quantities from design parameters, typically requires running a numerical simulation, such as a FEM, as an intermediate…

Optical trapping techniques are an efficient way to probe limited quantities of rare isotopes. In order to achieve the highest possible measurement precision, it is critical to optimize the optical trapping efficiency. This work presents…

Machine learning methods have been used to accelerate the molecule optimization process. However, efficient search for optimized molecules satisfying several properties with scarce labeled data remains a challenge for machine learning…

We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…

This work presents a diffusion transformer framework for data-driven structural topology optimization that combines the accuracy of physics-based methods with the efficiency of generative deep learning. Conventional approaches such as the…

We propose a model-based, automated, bottom-up approach for design, which is applicable to various physical domains, but in this work we focus on the electrical domain. This bottom-up approach is based on a meta-topology in which each link…

We tackle the challenging issue of aggressive fine-tuning encountered during the process of transfer learning of pre-trained language models (PLMs) with limited labeled downstream data. This problem primarily results in a decline in…

Topology optimization techniques have been applied in integrated optics and nanophotonics for the inverse design of devices with shapes that cannot be conceived by human intuition. At optical frequencies, these techniques have only been…

We propose a group sparse optimization model for inpainting of a square-integrable isotropic random field on the unit sphere, where the field is represented by spherical harmonics with random complex coefficients. In the proposed…

Optimal prediction approximates the average solution of a large system of ordinary differential equations by a smaller system. We present how optimal prediction can be applied to a typical problem in the field of molecular dynamics, in…

Achieving both high quality and cost-efficiency are two critical yet often conflicting objectives in manufacturing and maintenance processes. Quality standards vary depending on the specific application, while cost-effectiveness remains a…

Generative policies based on diffusion and flow matching achieve strong performance in robotic manipulation by modeling multi-modal human demonstrations. However, their reliance on iterative Ordinary Differential Equation (ODE) integration…

We present a combined computational and experimental study to optimize the efficiency of evaporative cooling for atoms in optical dipole traps. By employing a kinetic model of evaporation, we provide a strategy for determining the optimal…

Optimization methods have been broadly applied to two classes of objects viz. (i) modeling and description of data and (ii) the determination of the stationary points of functions. Here, a theoretical basis is developed that optimizes an…