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Nonlinear dimensionality reduction based visualization of single-cell RNA sequencing data
Single-cell multi-omics technology has catalyzed a transformative shift in contemporary cell biology, illuminating the nuanced relationship between...
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Low-dimensionality carbon-based biosensors: the new era of emerging technologies in bioanalytical chemistry
Since the last decade, carbon nanomaterials have had a notable impact on different fields such as bioimaging, drug delivery, artificial tissue...
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Projection of Dynamical Reaction Route onto Reduced-Dimensionality Reaction Space
On-the-fly molecular dynamics provides fruitful information on dynamical reaction mechanisms but requires chemical intuition to extract driving...
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Synthesis, Characterization and the Effect of the Auxiliary Ligands on the Dimensionality of Two Cobalt(II)-Fumarate Coordination Polymers with Bis(Imidazole) Ligands
AbstractTwo new Co(II) coordination polymers, namely {[Co(μ-fum) 0.5 (μ-obix) 2 (H 2 O)](NO 3 )} n ( 1 ), {[Co(μ-fum) 0.5 (μ-mbix) 2 (H 2 O)](NO 3 )} n ( 2 ), (H 2 fum:...
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Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
This thesis proposes useful tools, on-the-fly trajectory map** method and Reaction Space Projector (ReSPer), to analyze chemical reaction...
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Regulating the dimensionality of diphosphaperylenediimide-based polymers by coordinating the out-of-plane anisotropic π-framework toward Ag+
The development of hetero-π-conjugated molecules is of significance for constructing diverse assembling superstructures based on heteroatom-related...
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Tuning the Dimensionality of H-Bonded Networks Using Different Chalcogen Atoms in [Re6
Q 8(CN)6]4– (Q = S, Se) ClustersAbstractTwo novel compounds based on [Re 6 Q 8 (CN) 6 ] 4– ( Q = S, Se) and a small H-bond donor bis -amidinium dication of 2,2’-methylenediimidazolium (Cat)...
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Spectral Dimensionality Reduction Methods
The premise of multiple linear regression (MLR) is that the independent variables must be independent from each other. However, there is often a...
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Visualization of Unique Reaction Route Map by Dimensionality Reduction Method
The reaction route networks generated by automated reaction path search methods have provided a chemical insight into reaction mechanisms and...
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Significance of Sequence Features in Classification of Protein–Protein Interactions Using Machine Learning
Protein–protein interactions are crucial for the entry of viruses into the cell. Understanding the mechanism of interactions is essential in studying...
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Machine learning–based sensor array: full and reduced fluorescence data for versatile analyte detection based on gold nanocluster as a single probe
Different acquisition data approaches have been used to fetch the fluorescence spectra. However, the comparison between them is rare. Also, the...
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Accessing three-dimensional molecular diversity through benzylic C–H cross-coupling
Pharmaceutical discovery efforts rely on robust synthetic methods that rapidly access diverse molecules. Cross-coupling reactions are the most widely...
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Thickness control of organic semiconductor-incorporated perovskites
Two-dimensional organic semiconductor-incorporated perovskites are a promising family of hybrid materials for optoelectronic applications, owing in...
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Fractal Analysis of the Pore Structure of Lignite
The pore structure of lignite samples from different fields are investigated by the low-temperature adsorption of nitrogen. For all the samples, the...
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New model for the automatic detection of anthracnose in mango fruits based on Vis/NIR hyperspectral imaging and discriminant analysis
Anthracnose is one of the most relevant diseases of mango crops in producing regions, affecting 60% of production. Currently, its detection is...
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Unsupervised manifold embedding to encode molecular quantum information for supervised learning of chemical data
Molecular representation is critical in chemical machine learning. It governs the complexity of model development and the fulfillment of training...
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Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space
To analyze chemical reaction dynamics based on a reaction path network, we have developed the “Reaction Space Projector” (ReSPer) method with the aid...
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General Conclusion
Both static reaction path analysis and on-the-fly molecular dynamics have been developed independently to elucidate chemical reaction mechanisms...
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Battery state of health estimation using variable separation algorithm based on quasi-Newton
In this paper, two variable separation algorithms based on quasi-Newton are proposed to estimate and predict the battery state of health. Based on...
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Predicting Bordeaux red wine origins and vintages from raw gas chromatograms
Connecting chemical properties to various wine characteristics is of great interest to the science of olfaction as well as the wine industry. We...
