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Discriminating patients with Alzheimer's disease (AD) from healthy subjects is a crucial task in the research of Alzheimer's disease. The task can be potentially achieved by linear discriminant analysis (LDA), which is one of the most…
Topological data analysis (TDA) is an area of data science that focuses on using invariants from algebraic topology to provide multiscale shape descriptors for geometric data sets such as point clouds. One of the most important such…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
Topological Data Analysis (TDA) is an emergent field that aims to discover topological information hidden in a dataset. TDA tools have been commonly used to create filters and topological descriptors to improve Machine Learning (ML)…
Understanding the behavior and evolution of a dynamical many-body system by analyzing patterns in their experimentally captured images is a promising method relevant for a variety of living and non-living self-assembled systems. The arrays…
Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…
The interaction of water with surfaces is crucially important in a wide range of natural and technological settings. In particular, at low temperatures, unveiling the atomistic structure of adsorbed water clusters would provide valuable…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
The anomalous behavior of liquid water is widely associated with a liquid-liquid phase transition between high- and low-density states in the supercooled regime. At the microscopic level, tetrahedral hydrogen-bond networks govern these…
Characterization of phases of soft matter systems is a challenge faced in many physicochemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid…
We investigate the microscopic origin of water's anomalies by inspecting the hydrogen bond network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density-liquid (HDL) like environments. Specifically, we…
Topological Data Analysis (TDA) has emerged as a powerful framework for extracting robust and interpretable features from noisy high-dimensional data. In the context of Social Choice Theory, where preference profiles and collective…
Many physical systems involve two types of orientational order, which are coupled together. For example, ferroelectric nematic liquid crystals have coupled polar and nematic order, and tilted hexatic phases have coupled polar and hexatic…
More than 20 crystalline and amorphous phases have been reported for ice so far. This extraordinary polymorphism of ice arises from the geometric flexibility of hydrogen bonds and hydrogen ordering, and makes ice a unique presence with its…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…
In topological data analysis (TDA), one often studies the shape of data by constructing a filtered topological space, whose structure is then examined using persistent homology. However, a single filtered space often does not adequately…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…