相关论文: Genome-inspired molecular identification in organi…
Identifying chemical compounds is essential in several areas of science and engineering. Laser-based techniques are promising for autonomous compound detection because the optical response of materials encodes enough electronic and…
Raman spectroscopy is a promising technique used for noninvasive analysis of samples in various fields of application due to its ability for fingerprint probing of samples at the molecular level. Chemometrics methods are widely used…
Automatic extraction of chemical structures from scientific literature plays a crucial role in accelerating research across fields ranging from drug discovery to materials science. Patent documents, in particular, contain molecular…
In this study, we present a novel molecular fingerprint generation method based on multiparameter persistent homology. This approach reveals the latent structures and relationships within molecular geometry, and detects topological features…
Molecular fingerprints are significant cheminformatics tools to map molecules into vectorial space according to their characteristics in diverse functional groups, atom sequences, and other topological structures. In this paper, we set out…
The simulation of intrinsic contributions to molecular properties holds the potential to allow for chemistry to be directly inferred from changes to electronic structures at the atomic level. In the present study, we demonstrate how such…
Coherent Raman scattering provides highly sensitive vibrational analysis through nonlinear light-matter interactions. However, its application to metal interfaces has remained challenging because the intrinsically large non-resonant…
Raman spectroscopy in combination with machine learning has significant promise for applications in clinical settings as a rapid, sensitive, and label-free identification method. These approaches perform well in classifying data that…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
Raman spectroscopy is widely used across scientific domains to characterize the chemical composition of samples in a non-destructive, label-free manner. Many applications entail the unmixing of signals from mixtures of molecular species to…
Raman spectroscopy is widely applied to detect different chemical compounds in organic matter and create label-free high-resolution maps on the level of separate cells. The main advantage of this technique is the possibility to study…
Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic…
In general, most of the substances in nature exist in mixtures, and the noninvasive identification of mixture composition with high speed and accuracy remains a difficult task. However, the development of Raman spectroscopy, machine…
Far-field chemical microscopy providing molecular electronic or vibrational fingerprint information opens a new window for the study of three-dimensional biological, material, and chemical systems. Chemical microscopy provides a…
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…
Structural variants compose the majority of human genetic variation, but are difficult to assess using current genomic sequencing technologies. Optical mapping technologies, which measure the size of chromosomal fragments between labeled…
Data-driven approaches are particularly useful for computational materials discovery and design as they can be used for rapidly screening over a very large number of materials, thus suggesting lead candidates for further in-depth…
Optical chemical structure recognition (OCSR) systems aim to extract the molecular structure information, usually in the form of molecular graph or SMILES, from images of chemical molecules. While many tools have been developed for this…
Food and beverage contamination poses a persistent global threat. A prime example is the presence of methanol in counterfeit or illicit spirits, causing severe and often fatal poisoning worldwide. Rapid, non-destructive, and on-site…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…