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The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
The anticipated experimental resolution and data cache of the High Luminosity Large Hadron Collider will enable precision investigations of polarization in multiboson processes. This includes, for the first time, vector boson scattering. To…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
Reproducible research in Machine Learning has seen a salutary abundance of progress lately: workflows, transparency, and statistical analysis of validation and test performance. We build on these efforts and take them further. We offer a…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Reconstruction of unsteady vortical flow fields from limited sensor measurements is challenging. We develop machine learning methods to reconstruct flow features from sparse sensor measurements during transient vortex-airfoil wake…
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron…
Spatial nonstationarity, the location variance of features' statistical distributions, is ubiquitous in many natural settings. For example, in geological reservoirs rock matrix porosity varies vertically due to geomechanical compaction…
Hadronization is a non-perturbative process, which theoretical description can not be deduced from first principles. Modeling hadron formation requires several assumptions and various phenomenological approaches. Utilizing state-of-the-art…
We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
Liquid crystals are known for their optical birefringence, a property that gives rise to intricate patterns and colors when viewed in a microscope between crossed polarisers. Resulting images are rich in geometric patterns and serve as…
By stacking layers of convolution and nonlinearity, convolutional networks (ConvNets) effectively learn from low-level to high-level features and discriminative representations. Since the end goal of large-scale recognition is to delineate…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Industrial surface defect inspection for sample-wise quality control (QC) must simultaneously decide whether a given sample contains defects and localize those defects spatially. In real production lines, extreme foreground-background…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
The HII region oxygen abundance is a key observable for studying chemical properties of galaxies. Deriving oxygen abundances using optical spectra often relies on empirical strong-line calibrations calibrated to the direct method. Existing…