Related papers: On the polytypism of layered $\textit{MX}_2$ mater…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
The study of twisted two-dimensional (2D) materials, where twisting layers create moir\'e superlattices, has opened new opportunities for investigating topological phases and strongly correlated physics. While systems such as twisted…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
Competitive methods for multi-label classification typically invest in learning labels together. To do so in a beneficial way, analysis of label dependence is often seen as a fundamental step, separate and prior to constructing a…
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the…
Polymorphism contributes to the diversity of nature, so that even materials having identical chemical compositions exhibit variations in properties because of different lattice symmetries. Thus, if stacked together into multilayers,…
We investigate multi-label classification involving large sets of labels, where the output labels may be known to satisfy some logical constraints. We look at an architecture in which classifiers for individual labels are fed into an…
We introduce a class of $n$-dimensional (possibly inhomogeneous) spin-like lattice systems presenting modulated phases with possibly different textures. Such systems can be parameterized according to the number of ground states, and can be…
Subtyping, also known as subtype polymorphism, is a concept extensively studied in programming language theory, delineating the substitutability relation among datatypes. This property ensures that programs designed for supertype objects…
Extreme multi-label classification (XML) is becoming increasingly relevant in the era of big data. Yet, there is no method for effectively generating stratified partitions of XML datasets. Instead, researchers typically rely on provided…
Compared to electronic phase transitions, structural phase transitions of crystals are challenging to control due to the energy cost of breaking dense solid bonds. Recently, however, electric field switching of stacking configuration…
This paper presents a simple and effective approach to solving the multi-label classification problem. The proposed approach leverages Transformer decoders to query the existence of a class label. The use of Transformer is rooted in the…
Tailoring the specific stacking sequences (polytypes) of layered materials represents a powerful strategy to identify and design novel physical properties. While nanostructures built upon transition-metal dichalcogenides (TMDs) with either…
We present a unifying picture of the compact, dense and dilute phases of two-dimensional polymers. The lattice dependence of the scaling exponents for compact polymers is reconciled with their universality in the dense and dilute case. In…
Tunnelling Two-Level Systems (TLS) dominate the physics of glasses at low temperatures. Yet TLS are extremely rare and it is extremely difficult to directly observe them $\it{in \, silico}$. It is thus crucial to develop simple structural…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
We demonstrate a novel route of spatially organizing the colloid arrangements on the polymer-grafted substrate by use of self-consistent field and density functional theories. We find that grafting of polymers onto a substrate can…
This work is concerned with the micro-architecture of multi-layer material that globally exhibits desired mechanical properties, for instance a negative apparent Poisson ratio. We use inverse homogenization, the level set method, and the…
Van der Waals polytypes are commensurate configurations of two-dimensional layers with discrete crystalline symmetries and distinct stacking-dependent properties. In graphitic polytypes, the different stacking arrangements of graphene…