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Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination…
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a…
Geostatistical methods are powerful tools for understanding the spatial structure of the metallicity distribution of galaxies, and enable construction of accurate predictive models of the 2D metallicity distribution. However, so far these…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
The free evolution of inelastic particles in one dimension is studied by means of Molecular Dynamics (MD), of an inelastic pseudo-Maxwell model and of a lattice model, with emphasis on the role of spatial correlations. We present an exact…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
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.…
Doping impurity atoms is a strategy commonly used to tune the functionality of materials including catalysts, semiconductors, and quantum emitters. The location of dopants and their interaction with surrounding atoms could significantly…
The structures and dynamics of the interstellar medium are governed by a combination of self-gravity, external gravity, and various sources of ordered and random motions on different spatial scales. This paper uses ALMA CO (3-2)…
A numerical method based on smoothed particle hydrodynamics with adaptive spatial resolution (SPH-ASR) was developed for simulating free surface flows. This method can reduce the computational demands while maintaining the numerical…
The relative column densities of the structural isomers methyl formate, glycolaldehyde, and acetic acid are derived for a dozen positions towards the massive star-forming regions MM1 and MM2 in the NGC 6334I complex, which are separated by…
We present single-dish (sub)millimeter observations of gas and dust in the Galactic high-mass star-forming region G19.61-0.23, with the aim of studying the large-scale properties and physical conditions of the molecular gas across the…
Smoothing operation to make continuous density field from observed point-like distribution of galaxies is crucially important for topological or morphological analysis of the large-scale structure, such as, the genus statistics or the area…
In this work we numerically investigate a new method for the characterization of growing length scales associated with spatially heterogeneous dynamics of glass-forming liquids. This approach, motivated by the formulation of the…
The 3D Gaussian Splatting (3DGS) gained its popularity recently by combining the advantages of both primitive-based and volumetric 3D representations, resulting in improved quality and efficiency for 3D scene rendering. However, 3DGS is not…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
Information delivery using chemical molecules is an integral part of biology at multiple distance scales and has attracted recent interest in bioengineering and communication theory. Potential applications include cooperative networks with…
In the calculation of thermodynamic properties and three dimensional structures of macromolecules, such as proteins, it is important to have a good algorithm for computing solvent accessible surface area of macromolecules. Here we propose a…
We consider here a dynamic model for a gas in which a variable number of particles $N \in \mathbb{N}_0 := \mathbb{N} \cup \{0\}$ can be located at a site. This point of view leads us to the grand-canonical framework and the need for a…
We propose a method to enhance 3D Gaussian Splatting (3DGS)~\cite{Kerbl2023}, addressing challenges in initialization, optimization, and density control. Gaussian Splatting is an alternative for rendering realistic images while supporting…