相关论文: Detecting stable adsorbates of (1S)-camphor on Cu(…
Bayesian optimization (BO) has contributed greatly to improving model performance by suggesting promising hyperparameter configurations iteratively based on observations from multiple training trials. However, only partial knowledge (i.e.,…
Helium atom scattering (HAS) is a well established technique for examining the surface structure and dynamics of materials at atomic sized resolution. The HAS technique Helium spin-echo spectroscopy opens up the possibility of compressing…
Today there are approximately 85,000 chemicals regulated under the Toxic Substances Control Act, with around 2,000 new chemicals introduced each year. It is impossible to screen all of these chemicals for potential toxic effects either via…
Identifying and calibrating quantitative dynamical models for physical quantum systems is important for a variety of applications. Here we present a closed-loop Bayesian learning algorithm for estimating multiple unknown parameters in a…
An algorithm is developed for structure identification of amorphous carbonaceous nanomaterials with a joint x-ray and neutron diffraction data analysis, using the data on the chemical composition of the sample from other diagnostics. The…
Bayesian Optimization (BO) is a key methodology for accelerating molecular discovery by estimating the mapping from molecules to their properties while seeking the optimal candidate. Typically, BO iteratively updates a probabilistic…
The hyperspherical adiabatic method is used to derive stability criteria for Bose-Einstein condensates in deformed external fields. An analytical approximation is obtained. For constant volume the highest stability is found for spherical…
The rapid discovery of new chemical compounds is essential for advancing global health and developing treatments. While generative models show promise in creating novel molecules, challenges remain in ensuring the real-world applicability…
From the Sloan Digital Sky Survey (SDSS) Data Release 12, which covers the full Baryonic Oscillation Spectroscopic Survey (BOSS) footprint, we investigate the possible variation of the fine-structure constant over cosmological time-scales.…
We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
Motivation: Precision medicine is a major trend in the future of medicine. It aims to provide tailored medical treatment and prevention strategies based on an individual's unique characteristics and needs. Biomarker is the primary source of…
Non-planar aromatic molecules are interesting systems for organic electronics and optoelectronics applications due to their high stability and electronic properties. By using scanning tunneling microscopy and spectroscopy, we investigated…
In this work we present the first non-linear, non-Gaussian full Bayesian large scale structure analysis of the cosmic density field conducted so far. The density inference is based on the Sloan Digital Sky Survey data release 7, which…
First-principles methods have recently established themselves in the field of photocathode research to provide microscopic, quantum-mechanical characterization of relevant materials for electron sources. While most of the existing studies…
Accurate airway anatomical labeling is crucial for clinicians to identify and navigate complex bronchial structures during bronchoscopy. Automatic airway anatomical labeling is challenging due to significant individual variability and…
We propose a novel holistic approach for safe autonomous exploration and map building based on constrained Bayesian optimisation. This method finds optimal continuous paths instead of discrete sensing locations that inherently satisfy…
Data collected from arrays of sensors are essential for informed decision-making in various systems. However, the presence of anomalies can compromise the accuracy and reliability of insights drawn from the collected data or information…
We present a measurement of baryonic acoustic oscillations (BAO) from Lyman-$\alpha$ (Ly$\alpha$) absorption and quasars at an effective redshift $z=2.33$ using the complete extended Baryonic Oscillation Spectroscopic Survey (eBOSS). The…
Development of lightweight materials with enhanced mechanical properties has been a long-standing challenge in science and engineering. Lightweight auxetic metastructures (AMSs) provide attractive solutions to this problem. AMSs' negative…