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Lately, there has been a surge in interest surrounding generative modeling of time series data. Most existing approaches are designed either to process short sequences or to handle long-range sequences. This dichotomy can be attributed to…
A new systematic method for the explicit construction of (basis-)invariants is introduced and employed to construct the full ring of basis invariants of the Two-Higgs-Doublet-Model (2HDM) scalar sector. Co- and invariant quantities are…
Fourier Ptychography is a recently proposed imaging technique that yields high-resolution images by computationally transcending the diffraction blur of an optical system. At the crux of this method is the phase retrieval algorithm, which…
Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly…
Methods that generate networks sharing a given degree distribution and global clustering can induce changes in structural properties other than that controlled for. Diversity in structural properties, in turn, can affect the outcomes of…
The generation of quadrilateral-dominant meshes is a cornerstone of professional 3D content creation. However, existing generative models generate quad meshes by first generating triangle meshes and then merging triangles into…
A versatile method is described for the practical computation of the discrete Fourier transforms (DFT) of a continuous function $g(t)$ given by its values $g_{j}$ at the points of a uniform grid $F_{N}$ generated by conjugacy classes of…
Stochastic point processes relevant to the theory of long-range aperiodic order are considered that display diffraction spectra of mixed type, with special emphasis on explicitly computable cases together with a unified approach of…
A method of modelling the three-dimensional microstructure of random isotropic two-phase materials is proposed. The information required to implement the technique can be obtained from two-dimensional images of the microstructure. The…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Recent advances in neural sequence-to-sequence models have led to promising results for several language generation-based tasks, including dialogue response generation, summarization, and machine translation. However, these models are known…
Recent advances in deep learning have enabled the generation of realistic data by training generative models on large datasets of text, images, and audio. While these models have demonstrated exceptional performance in generating novel and…
Diffusion models generate high-dimensional data such as images by learning a process that gradually removes noise from corrupted data. Recent studies have shown that the backward dynamics of diffusion models exhibit two characteristic…
For the analysis of molecular processes, the estimation of time-scales, i.e., transition rates, is very important. Estimating the transition rates between molecular conformations is -- from a mathematical point of view -- an invariant…
In this paper we describe how to derive the expressions for the higher nonlinear generation of waves, their transmission and reflection for the case of a normal incidence plane wave by direct superposition of nonlinear dipoles. We describe…
Correlation-driven phenomena in molecular periodic systems are challenging to predict computationally not only because such systems are periodically infinite but also because they are typically strongly correlated. Here we generalize the…
We introduce a new approach to connectivity-dependent properties of diluted systems, which is based on the transfer-matrix formulation of the percolation problem. It simultaneously incorporates the connective properties reflected in…
In this paper we show that the discrete Fourier transform can be performed by scattering a coherent particle or laser beam off a two-dimensional potential that has the shape of rings or peaks. After encoding the initial vector into the…
We present a diffusion-based, generative model for conformer generation. Our model is focused on the reproduction of bonded structure and is constructed from the associated terms traditionally found in classical force fields to ensure a…
Structural correlations between colloids in a binary mixture of charged and uncharged spheres are calculated using computer simulations of the primitive model with explicit microions. For aqueous suspensions in a solvent of large dielectric…