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David Z. Gao

Publications and source records attributed to David Z. Gao.

3 recordsLinked to original sources

Overcoming Labelled Data Scarcity for Defect Classification in Scanning Tunneling Microscopy

Scanning tunnelling microscopy (STM) is a powerful technique for imaging surfaces with atomic resolution, providing insight into physical and chemical processes at the level of single atoms and molecules. A regular task of STM image analysis is the identification and labelling of features of interest against a uniform background. Performing this manually is a labour-intensive task, requiring significant human effort. To reduce this burden, we propose an automated approach to the segmentation of STM images that uses both few-shot learning and unsupervised learning. Our technique offers greater flexibility compared to previous supervised methods; it removes the requirement for large manually annotated datasets and is thus easier to adapt to an unseen surface while still maintaining a high accuracy. We demonstrate the effectiveness of our approach by using it to recognise atomic features on three distinct surfaces: Si(001), Ge(001), and TiO$_2$(110), including adsorbed AsH$_3$ molecules on the silicon and germanium surfaces. Our model exhibits strong generalisation capabilities, and following initial training, can be adapted to unseen surfaces with as few as one additional labelled data point. This work is a significant step towards efficient and material-agnostic, automatic segmentation of STM images.

cond-mat.mtrl-sci

Mesoscopic Modeling of Structure-Transport Relationships in Dense CNT Films Containing Amorphous Carbon

Carbon nanotube (CNT) films are widely considered as prospective building blocks for advanced electronic and nanostructured materials. In particular, electrical transport in high-density CNT films results from a complex interplay between network morphology and CNT connectivity, which remains challenging to characterize quantitatively. To identify the structural parameters that govern the electrical current in CNT films, we employed coarse-grained molecular dynamics to construct dense mesoscale CNT film models that include CNTs with different chiralities and lengths. The effects of CNT geometrical features on the film morphologies were quantified by devising a set of structural descriptors and analyzing their mutual correlations. The impact of varying the concentration of amorphous carbon (aC) inclusions on the film structure was assessed. Finally, we employed a nodal analysis framework to compute the electrical current across the networks and correlate the charge transport characteristics to the underlying structural descriptors. The current is found to be enhanced in films that exhibit high curvature and buckling, low bundling, and strong connectivity. We discuss how the presence of aC inclusions modifies these morphological and current characteristics. This work provides a mesoscale modeling framework for modeling structure-transport relationships in dense CNT films and highlights the role of morphological descriptors in guiding the interpretation of electrical transport in complex nanostructured networks.

physics.comp-ph

DScribe: Library of Descriptors for Machine Learning in Materials Science

DScribe is a software package for machine learning that provides popular feature transformations ("descriptors") for atomistic materials simulations. DScribe accelerates the application of machine learning for atomistic property prediction by providing user-friendly, off-the-shelf descriptor implementations. The package currently contains implementations for Coulomb matrix, Ewald sum matrix, sine matrix, Many-body Tensor Representation (MBTR), Atom-centered Symmetry Function (ACSF) and Smooth Overlap of Atomic Positions (SOAP). Usage of the package is illustrated for two different applications: formation energy prediction for solids and ionic charge prediction for atoms in organic molecules. The package is freely available under the open-source Apache License 2.0.

cond-mat.mtrl-sci