Related papers: Automated structure discovery for Tip Enhanced Ram…
Tiered latent representations and latent spaces for molecular graphs provide a simple but effective way to explicitly represent and utilize groups (e.g., functional groups), which consist of the atom (node) tier, the group tier and the…
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…
Label-free vibrational imaging by stimulated Raman scattering (SRS) provides unprecedented insight into real-time chemical distributions in living systems. Specifically, SRS in the fingerprint region can resolve multiple chemicals in a…
Nanofibers functionalized by metal nanostructures and particles are exploited as effective flexible substrates for SERS analysis. Their complex three-dimensional structure may provide Raman signals enhanced by orders of magnitude compared…
Phase contrast transmission electron microscopy (TEM) is a powerful tool for imaging the local atomic structure of materials. TEM has been used heavily in studies of defect structures of 2D materials such as monolayer graphene due to its…
For over half a century, computer-aided structural elucidation systems (CASE) for organic compounds have relied on complex expert systems with explicitly programmed algorithms. These systems are often computationally inefficient for complex…
Surface enhanced Raman spectroscopy (SERS) is a precise and non-invasive analytical technique that is widely used in chemical analysis, environmental protection, food processing, pharmaceutics, and diagnostic biology. However, it is still a…
Melanoma detection is vital for early diagnosis and effective treatment. While deep learning models on dermoscopic images have shown promise, they require specialized equipment, limiting their use in broader clinical settings. This study…
Real-life man-made objects often exhibit strong and easily-identifiable structure, as a direct result of their design or their intended functionality. Structure typically appears in the form of individual parts and their arrangement.…
Modern TEM instrumentation can probe a wide range of structural, optical, and chemical properties with unprecedented resolution. However, each of these properties must be recorded in independent datasets using different detector modes with…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
In this paper, we studied extensively on different deep learning based methods to detect melanoma and skin lesion cancers. Melanoma, a form of malignant skin cancer is very threatening to health. Proper diagnosis of melanoma at an earlier…
Rapid, non-destructive characterization of molecular level chemistry for organic matter (OM) is experimentally challenging. Raman spectroscopy is one of the most widely used techniques for non-destructive chemical characterization, although…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
This study introduces a novel approach, combining substruct counting, $k$-mers, and Daylight-like fingerprints, to expand the representation of chemical structures in SMILES strings. The integrated method generates comprehensive molecular…
Development of computational tools to analyze and assess the building capacities has had a major impact in civil engineering. The interaction with the structural software packages is becoming easier and the modeling tools are becoming…
Raman sensing and Raman microscopy are amongst the most specific optical technologies to identify the chemical compounds of unknown samples, and to enable label-free biomedical imaging with molecular contrast. However, the high cost and…
Automatic search of neural architectures for various vision and natural language tasks is becoming a prominent tool as it allows to discover high-performing structures on any dataset of interest. Nevertheless, on more difficult domains,…
Resolving morphological chemical phase transformations at the nanoscale is of vital importance to many scientific and industrial applications across various disciplines. The TXM-XANES imaging technique, by combining full field transmission…
A quantitative single-molecule tip-enhanced Raman spectroscopy (TERS) study at room temperature remained a challenge due to the rapid structural dynamics of molecules exposed to air. Here, we demonstrate the hyperspectral TERS imaging of…