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We discuss extended definitions of linear and multilinear operations such as Kronecker, Hadamard, and contracted products, and establish links between them for tensor calculus. Then we introduce effective low-rank tensor approximation…
3D multi-person motion prediction is a highly complex task, primarily due to the dependencies on both individual past movements and the interactions between agents. Moreover, effectively modeling these interactions often incurs substantial…
The answers to many unsolved problems lie in the intractable chemical space of molecules and materials. Machine learning techniques are rapidly growing in popularity as a way to compress and explore chemical space efficiently. One of the…
The high-resolution visualization of atomic structures is significant for understanding the relationship between the microscopic configurations and macroscopic properties of materials. However, a rapid, accurate, and robust approach to…
Modeling interactions between features improves the performance of machine learning solutions in many domains (e.g. recommender systems or sentiment analysis). In this paper, we introduce Exponential Machines (ExM), a predictor that models…
We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective,…
We have succeeded to develop a model pair interaction which when added to a system of interacting particles can be tuned to arrange the interacting objects into sheets. The interaction is based on the decomposition of the dipole-dipole…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
We demonstrate a method for measuring atom-surface interactions using transmission spectroscopy of thermal vapors confined in a wedged nano-cell. The wedged shape of the cell allows complementary measurements of both the bulk atomic vapor…
In the last two decades, increased need for high-fidelity simulations of the time evolution and propagation of forces in granular media has spurred renewed interest in discrete element method (DEM) modeling of frictional contact. Force…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
Contemporary experiments in cavity quantum electrodynamics (cavity QED) with gas-phase neutral atoms rely increasingly on laser cooling and optical, magneto-optical or magnetostatic trapping methods to provide atomic localization with…
Van der Waals interactions are ubiquitous and they play an important role for the stability of materials. Current understanding of this type of coupling is based on linear response theory, while optical nonlinearities are rarely considered…
On the basis of a general formula obtained earlier via fourth-order erturbation theory within the framework of macroscopic quantum electrodynamics, the van der Waals potential between two neutral, unpolarized, ground-state atoms in the…
The van der Waals interactions between two parallel graphitic nanowiggles (GNWs) are calculated using the coupled dipole method (CDM). The CDM is an efficient and accurate approach to determine such interactions explicitly by taking into…
We address prediction problems on tabular categorical data, where each instance is defined by multiple categorical attributes, each taking values from a finite set. These attributes are often referred to as fields, and their categorical…
Machine Learning (ML) interatomic models and potentials have been widely employed in simulations of materials. Long-range interactions often dominate in some ionic systems whose dynamics behavior is significantly influenced. However, the…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…