相关论文: High-dimensional order parameters and neural netwo…

We use a series of molecular dynamics simulations, and analytical theory, to demonstrate that a system of hard spheres confined to a narrow cylindrical channel exhibits a continuous phase transition from an isotropic fluid at low densities,…

One dramatic feature of network liquids is the emergence at low temperatures and high pressures of polyamorphism, where multiple distinct liquid phases are accessed in a single material. Polyamorphism can arise from the competition between…

Water plays a significant role in various physicochemical and biological processes. Understanding and identifying water phases in various systems such as bulk, interface, and confined water is crucial in improving and engineering…

The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…

Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…

We propose an unsupervised learning methodology with descriptors based on Topological Data Analysis (TDA) concepts to describe the local structural properties of materials at the atomic scale. Based only on atomic positions and without a…

Due to the lack of long-range order, it remains challenging to characterize the structure of disordered solids and understand the nature of the glass transition. Here we propose a new structural order parameter by taking into account…

We develop a framework for analyzing multivariate time series using topological data analysis (TDA) methods. The proposed methodology involves converting the multivariate time series to point cloud data, calculating Wasserstein distances…

The lateral-line system that has evolved in many aquatic animals enables them to navigate murky fluid environments, locate and discriminate obstacles. Here, we present a data-driven model that uses artificial neural networks to process flow…

We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…

Water is a ubiquitous liquid with unique physico-chemical properties, whose nature has shaped our planet and life as we know it. Water in restricted geometries has different properties than in bulk. Confinement can prevent low-temperature…

The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…

We use machine learning methods on local structure to identify flow defects - or regions susceptible to rearrangement - in jammed and glassy systems. We apply this method successfully to two disparate systems: a two dimensional experimental…

A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…

Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias. However, the practical implementation of these methods…

Despite significant advances in the field of deep learning in ap-plications to various areas, an explanation of the learning pro-cess of neural network models remains an important open ques-tion. The purpose of this paper is a comprehensive…

The surge of data available on the Internet has driven the adoption of a wide range of computational methods for analyzing and extracting insights from large-scale data. Among these, Machine Learning (ML) has become a central paradigm,…

Spatial relationships in multi-species data can indicate and affect system outcomes and behaviors, ranging from disease progression in cancer to coral reef resilience in ecology; therefore, quantifying these relationships is an important…

Topological Data Analysis (TDA) has emerged as a powerful framework for extracting robust, multiscale, and interpretable features from complex molecular data for artificial intelligence (AI) modeling and topological deep learning (TDL).…

A primary hypothesis that drives scientific and engineering studies is that data has structure. The dominant paradigms for describing such structure are statistics (e.g., moments, correlation functions) and signal processing (e.g.,…