相关论文: Detecting stable adsorbates of (1S)-camphor on Cu(…
Evolutionary crystal structure prediction proved to be a powerful approach for studying a wide range of materials. Here, we present a specifically designed algorithm for the prediction of the structure of complex crystals consisting of…
Current neural architecture search (NAS) strategies focus only on finding a single, good, architecture. They offer little insight into why a specific network is performing well, or how we should modify the architecture if we want further…
X-ray absorption spectroscopy (XAS) is a leading technique for understanding structural changes in advanced battery materials such as lithium-excess cathodes. However, extracting critical information like oxidation states from the…
The creation of low-order dynamic models for complex industrial systems is complicated by disturbances and limited sensor accuracy. This work presents a system identification procedure that uses machine learning methods and process…
Resonant absorption imaging is a common technique for detecting the two-dimensional column density of ultracold atom systems. In many cases, the system's thickness along the imaging direction greatly exceeds the imaging system's depth of…
We present an algorithm for accelerating the search of molecule's adsorption site based on global optimization of surface adsorbate geometries. Our approach uses a machine-learning interatomic potential (moment tensor potential) to…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
The focus in this paper is Bayesian system identification based on noisy incomplete modal data where we can impose spatially-sparse stiffness changes when updating a structural model. To this end, based on a similar hierarchical sparse…
Carbon Capture and Storage (CCS) stands as a pivotal technology for fostering a sustainable future. The process, which involves injecting supercritical CO$_2$ into underground formations, a method already widely used for Enhanced Oil…
A key assumption in quasar absorption line studies of the circumgalactic medium (CGM) is that each absorption component maps to a spatially isolated "cloud" structure that has single valued properties (e.g. density, temperature,…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Carbon capture is vital for decarbonizing heavy industries such as steel and chemicals. Metal-organic frameworks (MOFs), with their high surface area and structural tunability, are promising materials for CO2 capture. This study focuses on…
Linear sp carbon nanostructures are gathering interest for the physical properties of one-dimensional (1D) systems. At present, the main obstacle to the synthesis and study of these systems is their instability. Here we present a simple…
The diagnosis of cyber-physical systems aims to detect faulty behaviour, its root cause and a mitigation or even prevention policy. Therefore, diagnosis relies on a representation of the system's functional and faulty behaviour combined…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Understanding how molecules arrange on surfaces is fundamental to surface chemistry and essential for the rational design of catalytic and functional materials. In particular, the energetically most stable configuration provides valuable…
Approximate Bayesian inference based on Laplace approximation and quadrature methods have become increasingly popular for their efficiency at fitting latent Gaussian models (LGM), which encompass popular models such as Bayesian generalized…
Identifying organic molecules with desirable properties from the extensive chemical space can be challenging, particularly when property evaluation methods are time-consuming and resource intensive. In this study, we illustrate this…
Chemisorption of CO on the stepped Cu(211) surface is studied within ab-initio density functional theory (DFT) and scanning tunneling microscopy (STM) imaging as well as manipulation experiments. Theoretically we focus on the experimentally…
This work describes the implementation of a genetic algorithm-based strategy combined with first-principles computations for identifying the structure of the most stable boron 1D structures. We focus our attention on the structure of…