Related papers: Interpretable liquid crystal phase classification …
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
Phase field crystal (PFC) models constitute central tools for a microscopic understanding of the dynamics of complex systems in soft matter physics. They have found widespread application in the modeling of the uniaxial orientational…
Liquid crystals are synthetic and biological viscoelastic anisotropic soft matter materials that combine liquid fluidity with crystal anisotropy and find use in optical devices, sensor/actuators, lubrication, super-fibers. Frequently…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
We present results of Monte-Carlo simulations for finite 2D single and bilayer systems. Strong Coulomb correlations lead to arrangement of particles in configurations resembling a crystal lattice. For binary layers, there exists a…
Metal-organic frameworks (MOFs) are porous, crystalline materials with high surface area, adjustable porosity, and structural tunability, making them ideal for diverse applications. However, traditional experimental and computational…
Algorithmic decision support is rapidly becoming a staple of personalized medicine, especially for high-stakes recommendations in which access to certain information can drastically alter the course of treatment, and thus, patient outcome;…
High throughput characterization and processing techniques are becoming increasingly necessary to navigate multivariable, data-driven design challenges for sensors and electronic devices. For two-dimensional materials, device performance is…
Two-phase random textures abound in a host of contexts, porous and composite media, ecological structures, biological media and astrophysical structures. Questions surrounding the spatial structure of such textures continue to pose many…
Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk…
The reasonable definition of semantic interpretability presents the core challenge in explainable AI. This paper proposes a method to modify a traditional convolutional neural network (CNN) into an interpretable compositional CNN, in order…
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…
We have adapted a set of classification algorithms, also known as Machine Learning, to the identification of fluid and gel domains close to the main transition of dipalmitoyl-phosphatidylcholine (DPPC) bilayers. Using atomistic molecular…
The phase-ordering kinetics of a bulk uniaxial nematic liquid crystal is addressed using techniques that have been successfully applied to describe ordering in the O(n) model. The method involves constructing an appropriate mapping between…
Current ML models for music emotion recognition, while generally working quite well, do not give meaningful or intuitive explanations for their predictions. In this work, we propose a 2-step procedure to arrive at spectrogram-level…
Identifying and removing microplastics (MPs) from the environment is a global challenge. This study explores how the colloidal fraction of common MPs behave at aqueous interfaces of liquid crystal (LC) films. We observed polyethylene (PE)…
Based on static and dynamical density functional theory, a phase-field-crystal model is derived which involves both the translational density and the orientational degree of ordering as well as a local director field. The model exhibits…
We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
A cascade of phase transitions from square to hexagonal lattice is studied in 2D system of particles interacting via core-softened potential. Due to the presence of two length-scales of repulsion, different local configurations with four,…