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Uncertainty relations in quantum mechanics express bounds on our ability to simultaneously obtain knowledge about expectation values of non-commuting observables of a quantum system. They quantify trade-offs in accuracy between…
Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…
Combining measurements which have "theoretical uncertainties" is a delicate matter, due to an unclear statistical basis. We present an algorithm based on the notion that a theoretical uncertainty represents an estimate of bias.
The current study aims to examine uncertainty relations for measurements from generalized equiangular tight frames. Informationally overcomplete measurements are a valuable tool in quantum information processing, including tomography and…
The Guide to the Expression of Uncertainty in Measurement (GUM) mainly deals with measurement models having only a single output quantity. However, in many cases more than one output quantity is required, where all of them are related to a…
A method for estimating the relative content of crystalline phases of a multiphase sample, based on probabilistic analysis of the intensities of the diffraction pattern reflexes, has been developed. The method is based on the introduction…
Bimolecular diffusion coefficients are important parameters used by atmospheric models to calculate altitude profiles of minor constituents in an atmosphere. Unfortunately, laboratory measurements of these coefficients were never conducted…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
Atom probe tomography (APT) is often quoted to provide "atomic-scale" analysis of materials in three dimensions. Despite efforts to quantify APT's spatial resolution, misunderstanding remain regarding its true spatial performance. If the…
The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
Indirect measurement can be used to read out the outcome of a quantum system without resorting to a straightforward approach, and it is the foundation of the measurement uncertainty relations that explain the incompatibility of conjugate…
In this work we study preprocessing for tractable problems when part of the input is unknown or uncertain. This comes up naturally if, e.g., the load of some machines or the congestion of some roads is not known far enough in advance, or if…
We propose a novel graphical method for determining the mixing ratios {\delta} and their associated uncertainties for mixed nuclear transitions. It incorporates the uncertainties both on both the measured and the theoretical conversion…
Atom probe tomography (APT) analysis conditions play a major role in the composition measurement accuracy. Preferential evaporation, which significantly biases apparent composition, more than other well-known phenomena in APT, is strongly…
The acoustic mismatch model and the diffuse mismatch model have been widely used to predict the thermal interface conductance. However, the acoustic mismatch model (diffuse mismatch model) is based on the hypothesis of a perfectly smooth…
In a real expert system, one may have unreliable, unconfident, conflicting estimates of the value for a particular parameter. It is important for decision making that the information present in this aggregate somehow find its way into use.…
When data contains measurement errors, it is necessary to make assumptions relating the observed, erroneous data to the unobserved true phenomena of interest. These assumptions should be justifiable on substantive grounds, but are often…
One way to investigate the precision of estimates likely to result from planned experiments and planned epidemiological studies is to simulate a large number of possible outcomes and analyse the sets of possible results. This appears to be…