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Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…

Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…

Atomic force microscopy (AFM) with molecule-functionalized tips has emerged as the primary experimental technique for probing the atomic structure of organic molecules on surfaces. Most experiments have been limited to nearly planar…

We propose a theoretical investigation of the physical adsorption of neutral comb-polymers with an adsorbing skeleton and non-adsorbing side-chains on a flat surface. Such polymers are particularly interesting as "dynamic coating" matrices…

Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial…

The graphene-graphite relationship in structural geometry is a basic principle to predict novel two-dimensional (2D) materials. Here, we demonstrate that this is not the case in binary metallic systems. We use the Bayesian optimization…

We explore the multiphase structure of the circumgalactic medium (CGM) probed by synthetic spectra through a cosmological zoom-in galaxy formation simulation. We employ a Bayesian method for modelling a combination of absorption lines to…

We developed a density functional theory-free approach for crystal structure prediction via combing graph network (GN) and Bayesian optimization (BO). GN is adopted to establish the correlation model between crystal structure and formation…

Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determining conformer structures and energies. Here, we combine…

Efficient optimization of molecules with targeted properties remains a significant challenge due to the vast size and discrete nature of chemical compound space. Conventional machine-learning-based optimization approaches typically require…

Scanning Probe Microscopy (SPM) techniques have shown great potential in fabricating nanoscale structures endowed with exotic quantum properties achieved through various manipulations of atoms and molecules. However, precise control…

In this paper, we propose a novel flexible optimization pipeline for determining the optimal adsorption sites, named AUGUR (Aware of Uncertainty Graph Unit Regression). Our model combines graph neural networks and Gaussian processes to…

In this work, we investigate how exploiting symmetry when creating and modifying structural models may speed up global atomistic structure optimization. We propose a search strategy in which models start from high symmetry configurations…

Quasar absorption systems encode a wealth of information about the abundances, ionization structure, and physical conditions in intergalactic and circumgalactic media. Simple (often single-phase) photoionization models are frequently used…

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

We present a new method for quasar target selection using photometric fluxes and a Bayesian probabilistic approach. For our purposes we target quasars using Sloan Digital Sky Survey (SDSS) photometry to a magnitude limit of g=22. The…

We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…

Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HIOSs). Despite many recent advances in precise experimental…

h-BCN is an intriguing material system where the bandgap varies considerably depending on the atomic configuration, even at a fixed composition. Exploring stable atomic configurations in this system is crucial for discussing the energetic…

We define the task of salient structure (SS) detection to unify the saliency-related tasks like fixation prediction, salient object detection, and other detection of structures of interest. In this study, we propose a unified framework for…