相关论文: Automated Materials Discovery Platform Realized: S…

In the field of machine learning (ML) for materials optimization, active learning algorithms, such as Bayesian Optimization (BO), have been leveraged for guiding autonomous and high-throughput experimentation systems. However, very few…

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

We propose a novel ferroelectric switchable altermagnetism effect, the reversal of ferroelectric polarization is coupled to the switching of altermagnetic spin splitting. We demonstrate the design principles for the ferroelectric…

We present an advanced scanning probe microscopy system enhanced with artificial intelligence (AI-SPM) designed for self-driving atomic-scale measurements. This system expertly identifies and manipulates atomic positions with high…

Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…

This study proposes a self-optimization physics-informed Fourier-features randomized neural network (SO-PIFRNN) framework, which significantly improves the numerical solving accuracy of PDEs through hyperparameter optimization mechanism.…

As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information and derived-knowledge widens. We address the issue of scientific discovery in…

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…

Advanced slot and winding designs are imperative to create future high performance electrical machines (EM). As a result, the development of methods to design and improve slot filling factor (SFF) has attracted considerable research. Recent…

A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…

The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal…

Automatic feature engineering is an effective approach for improving predictive performance in tabular learning. However, expand-and-reduce methods, such as OpenFE, become increasingly computationally expensive as the input dimensionality…

Reducing the dimensions of ferroelectric materials down to the nanoscale has strong implications on the ferroelectric polarization pattern and on the ability to switch the polarization. As the size of ferroelectric domains shrinks to…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

To optimize materials' stability, automated high-throughput workflows are of increasing interest. However, many of those workflows use processes not suitable for large-area depositions which limits the transferability of results. While…

To accelerate materials discovery using self-driving labs (SDLs), we present a machine learning pipeline that predicts the electrical conductivity of doped conjugated polymers using rapid, non-destructive optical spectroscopy. Our approach…

Multifractal Detrended Fluctuation Analysis (MFDFA) is a powerful and widely used technique for characterizing the scaling properties and long-range correlations of complex time series. However, its application often involves significant…

Artificial intelligence (AI) and machine learning have promised to revolutionize the way we live and work, and one of particularly promising areas for AI is image analysis. Nevertheless, many current AI applications focus on post-processing…

The structure of a single antiparallel ferroelectric domain wall in LiNbO3 is quantitatively mapped by piezoelectric force microscopy (PFM) with calibrated probe geometry. The PFM measurements are performed for 49 probes with the radius…

We develop a family of expanded mixed Multiscale Finite Element Methods (MsFEMs) and their hybridizations for second-order elliptic equations. This formulation expands the standard mixed Multiscale Finite Element formulation in the sense…