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Polymers

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Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models.

The Journal of chemical physics
Despite the modern advances in the available computational resources, the length and time scales of the physical systems that can be studied in full atomic detail, via molecular simulations, are still limited. To overcome such limitations, coarse-gra...

EEG-GAT: Graph Attention Networks for Classification of Electroencephalogram (EEG) Signals.

Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference
Graph neural networks (GNN) are an emerging framework in the deep learning community. In most GNN applications, the graph topology of data samples is provided in the dataset. Specifically, the graph shift operator (GSO), which could be adjacency, gra...

Polymer informatics for QSPR prediction of tensile mechanical properties. Case study: Strength at break.

The Journal of chemical physics
The artificial intelligence-based prediction of the mechanical properties derived from the tensile test plays a key role in assessing the application profile of new polymeric materials, especially in the design stage, prior to synthesis. This strateg...

DTI-HETA: prediction of drug-target interactions based on GCN and GAT on heterogeneous graph.

Briefings in bioinformatics
Drug-target interaction (DTI) prediction plays an important role in drug repositioning, drug discovery and drug design. However, due to the large size of the chemical and genomic spaces and the complex interactions between drugs and targets, experime...

Diversified Applications of Self-assembled Nanocluster Delivery Systems- A State-ofthe- art Review.

Current pharmaceutical design
BACKGROUND: For the nanoparticulate system and the transportation of cellular elements for the fabrication of microelectronic devices, self-assembled nanoclusters arrange the components into an organized structure. Nanoclusters reduce transcytosis an...

Optimization of metronidazole SR buccal tablet for gingivitis using genetic algorithm.

Pakistan journal of pharmaceutical sciences
Gingivitis is a condition that needs sustained concentration of antibiotic locally over extended period of time. The current study aimed to formulate and evaluate the sustained and localized release of metronidazole (MTZ) as mucoadhesive buccal table...

Soft robotic steerable microcatheter for the endovascular treatment of cerebral disorders.

Science robotics
Catheters used for endovascular navigation in interventional procedures lack dexterity at the distal tip. Neurointerventionists, in particular, encounter challenges in up to 25% of aneurysm cases largely due to the inability to steer and navigate the...

Fast and programmable locomotion of hydrogel-metal hybrids under light and magnetic fields.

Science robotics
The design of soft matter in which internal fuels or an external energy input can generate locomotion and shape transformations observed in living organisms is a key challenge. Such materials could assist in productive functions that may range from r...

Photonic artificial muscles: from micro robots to tissue engineering.

Faraday discussions
Light responsive shape-changing polymers are able to mimic the function of biological muscles accomplishing mechanical work in response to selected stimuli. A variety of manufacturing techniques and chemical processes can be employed to shape these m...

Biomorphic structural batteries for robotics.

Science robotics
Batteries with conformal shape and multiple functionalities could provide new degrees of freedom in the design of robotic devices. For example, the ability to provide both load bearing and energy storage can increase the payload and extend the operat...