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Effects of Imidazole Ionic Liquids with Different Chain Lengths on Caking Property of Shenhua Long-Flame Coal
AbstractTo upgrading the caking property of Shenhua long-flame coal (SH), imidazole ionic liquids (IILs) were used. SH and the treated samples were...
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Double-head transformer neural network for molecular property prediction
Existing molecular property prediction methods based on deep learning ignore the generalization ability of the nonlinear representation of molecular...
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Advancing material property prediction: using physics-informed machine learning models for viscosity
In materials science, accurately computing properties like viscosity, melting point, and glass transition temperatures solely through physics-based...
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Evaluating uncertainty-based active learning for accelerating the generalization of molecular property prediction
Deep learning models have proven to be a powerful tool for the prediction of molecular properties for applications including drug design and the...
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Insighti Upgrading Caking Property of Shenmu Long Flame Coal Using Low-temperature Slow Pyrolysis Treatment
AbstractWe proposed a low-temperature slow pyrolysis treatment (LTSPT) to improve the caking property of Shenmu long flame coal (SMCY). To reveal the...
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Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment
ContextThe thermal hazard of reactions caused by the structural instability of aromatic nitro compounds is a major concern in the field of chemical...
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Improving VAE based molecular representations for compound property prediction
Collecting labeled data for many important tasks in chemoinformatics is time consuming and requires expensive experiments. In recent years, machine...
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The Moisture Management Property of Innovative Two-Layered Tricot Warp Knitted Fabric
Tricot warp knitted fabric usually formed plain fabric, mesh fabric, elastic fabric and velvet fabric. For sportswear, the mesh fabric was used to...
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Processing, digestion property and structure characterization of slowly digestible gorgon nut starch
Slowly digestible gorgon nut starch (GN-SDS) was prepared by heating–cooling treatment (HCT), meanwhile its morphological and structural features...
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Shape memory polymer nanocomposite: a review on structure–property relationship
Shape memory polymers (SMPs) are among the main groups of smart materials widely used in smart textiles and apparels, intelligent medical devices,...
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Preparation of super-hydrophobic cotton fabrics with conductive property based on graphene/Ag composite aerogels
In this work, graphene/Ag (GA/Ag) composite aerogels with the micro rough porous structure and conductive property and polydimethylsiloxane(PDMS)...
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Integration of Optical Property Map** and Machine Learning for Real-Time Classification of Early Bruises of Apples
Real-time detection and classification of bruised apples are critical to appropriate postharvest handling. However, the early bruises are hard to...
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Enhancing property and activity prediction and interpretation using multiple molecular graph representations with MMGX
Graph Neural Networks (GNNs) excel in compound property and activity prediction, but the choice of molecular graph representations significantly...
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SYNTHESIS, CRYSTAL STRUCTURE, AND LUMINESCENT PROPERTY OF A NEW HETEROMETALLIC COMPOUND BASED ON A LARGE π-CONJUGATED DICARBOXYLATE LIGAND
AbstractPresented here is a new heterometallic compound with the formula of [CdCa(L) 2 (H 2 O)(DMF)] n ( 1 , H 2 L = 5-(1-oxoisoindolin-2-yl)isophthalic...
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Structure-property relationships of photofunctional diiridium(II) complexes with tetracationic charge and an unsupported Ir–Ir bond
In contrast to the extensively studied dirhodium(II) complexes and iridium(III) complexes, neutral or dicationic dinuclear iridium(II) complexes with...
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Synthesis, Crystal Structure and Circular Dichroism Property of a Homochiral Ni-MOF Based on D-Camphorate-Derived Enantiopure Ligand
A homochiral metal-organic framework, [Ni(D-L)(py) 2 (H 2 O) 2 ] n ( 1 ) [D-H 2 L = 4,4′-[[(1 R ,3 S )-1,2,2-trimethylcyclopentane-1,3-dicarbonyl]bis-(azanediyl)]dib...
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CO2-Sourced Polymers: Synthesis, Property, Application
The polymeric materials could be synthesized directly from CO2 as a monomer, which are named as CO2-sourced polymers, mainly including polyurethane,...
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Fabrication of Stable Fluorine-Free Hydrophobic Cotton Fabrics with Prominent Antibacterial Property
Multifunctional cotton fabrics with antibacterial property and hydrophobicity were prepared using surface modification. Cotton fabrics were treated...
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ABT-MPNN: an atom-bond transformer-based message-passing neural network for molecular property prediction
Graph convolutional neural networks (GCNs) have been repeatedly shown to have robust capacities for modeling graph data such as small molecules....
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Synthesis, crystal structure, and photocatalytic property of heterometallic calcium‒titanium oxo cluster with high aqueous stability
A new heterometallic calcium‒titanium oxo cluster formulated as [Ca 2 Ti 8 ( μ 3 -O) 8 (AcO) 2 (O i Pr) 2 (BA) 16 ]·4H 2 O (BA = benzoate) was synthesized and...
