Related papers: Robust Binding Energy Distribution Sampling on Amo…
Out-of-Distribution(OOD) detection, a fundamental machine learning task aimed at identifying abnormal samples, traditionally requires model retraining for different inlier distributions. While recent research demonstrates the applicability…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…
The transport of CO2 across the air-water interface is central to physical oceanography and carbon sequestration. A comprehensive understanding of this process requires high-resolution diagnostics of diffusion, absorption, and reaction…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Out-of-distribution (OOD) generalization is a complicated problem due to the idiosyncrasies of possible distribution shifts between training and test domains. Most benchmarks employ diverse datasets to address this issue; however, the…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
Aided by a neural network representation of the density functional theory (DFT) potential energy landscape of water in the RPBE approximation corrected for dispersion, we calculate several structural and thermodynamic properties of its…
We investigate the adsorption and diffusion behaviors of CO2, CH4, and N2 in interfacial systems composed of a polymer of intrinsic microporosity (PIM-1) and amorphous silica using grand canonical Monte Carlo (GCMC) and molecular dynamics…
The sorption curve is an essential feature for the modelling of heat and mass transfer in porous building materials. Several models have been proposed in the literature to represent the amount of moisture content in the material according…
Sampling viable 3D structures (e.g., molecules and point clouds) with SE(3)-invariance using diffusion-based models proved promising in a variety of real-world applications, wherein SE(3)-invariant properties can be naturally characterized…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
The fragmentation mode of high-mass molecular clumps and the properties of the central rotating structures surrounding the most luminous objects have yet to be comprehensively characterised. Using the IRAM NOrthern Extended Millimeter Array…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
We consider a residuals-based distributionally robust optimization (DRO) model, where the underlying uncertainty depends on both covariate information and our decisions. We adopt both parametric and nonparametric regression models to learn…
This work studies distributed compression for the uplink of a cloud radio access network where multiple multi-antenna base stations (BSs) are connected to a central unit, also referred to as cloud decoder, via capacity-constrained backhaul…
We have observed a high-mass protobinary system in the hot core W3(H2O) with the BIMA Array. Our continuum maps at wavelengths of 1.4mm and 2.8mm both achieve sub-arcsecond angular resolutions and show a double-peaked morphology. The…
We study analytically the development of gravitational instability in an expanding shell having finite thickness. We consider three models for the radial density profile of the shell: (i) an analytic uniform-density model, (ii) a…
A new robust class of multivariate skew distributions is introduced. Practical aspects such as parameter estimation method of the proposed class are discussed, we show that the proposed class can be fitted under a reasonable time frame. Our…
Traffic and channel-data rate combined with the stream oriented methodology can provide a scheme for offering optimized and guaranteed QoS. In this work a stream oriented modeled scheme is proposed based on each node's self-scheduling…