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We present a computational adaptive learning and design strategy for ionic liquids. In this approach we show that: 1) multiple cycles of chemical search via genetic algorithm (GA), property calculation with molecular dynamics, and property modeling with physio-chemical descriptors and neural networks (QSPR/NN), lead to overall lower property prediction error rates compared to the original QSPR/NN models; 2) chemical similarity and kernel density estimation are a proxy for QSPR/NN error; and 3) single QSPR/NN models projected onto 2-dimensional property space recreate the experimentally observed Pareto optimum frontier and, combined with the GA, lead to new structures with properties beyond the frontier.
This article was published in the following journal.
Name: Journal of chemical information and modeling
Recent advances in graphene liquid cells for in situ transmission electron microscopy (TEM) have opened many opportunities for the study of materials transformations and chemical reactions in liquids ...
Ionic liquids provide challenges and opportunities for sustainable industrial developments. However, the toxic impacts of ionic liquids reported by many researchers cannot be overlooked. Therefore, in...
A modular autonomous flow reactor combining monitoring technologies with a feedback algorithm is presented for the synthesis of natural product carpanone. The autonomous self-optimizing system, contro...
To identify hazardous (illegal and explosive) materials, microwave measurement (free space reflection type method) method has been tried to find best results in different frequency ranges. The main go...
After studying the properties of a mixture of hydrogenated and fluorinated ionic liquids we have measured the solubility of perfluoromethane, perfluoroethane and perfluoropropane in 1-alkyl-3-methylim...
The primary goal of this project is to demonstrate the feasibility and clinical benefits of a new rapid treatment for secondary treatment for secondary brain injury called Discrete Cerebra...
Prospective randomized controlled trial investigating commencement of low residue diet versus clear liquids on postoperative zero following elective colorectal surgery, with regards to pat...
This study is aimed to establish and identify the normal pattern of swallowing sounds and analyze swallowing sounds of different textured foods and viscous liquids in healthy subjects to p...
The purpose of this study is to verify the additional effects of rhythmic specific training, discrete specific training additional to conventional therapy on the upper limb after chronic s...
People suffering from swallowing disorders (dysphagia) have a hard time swallowing liquids that are too thin (like water or coffee) or too thick, correctly. They can have health problems, ...
Liquids that dissolve other substances (solutes), generally solids, without any change in chemical composition, as, water containing sugar. (Grant & Hackh's Chemical Dictionary, 5th ed)
A type of constriction that is caused by the presence of a fibrous ring (discrete type) below the AORTIC VALVE, anywhere between the aortic valve and the MITRAL VALVE. It is characterized by restricted outflow from the LEFT VENTRICLE into the AORTA.
Silicone polymers which consist of silicon atoms substituted with methyl groups and linked by oxygen atoms. They comprise a series of biocompatible materials used as liquids, gels or solids; as film for artificial membranes, gels for implants, and liquids for drug vehicles; and as antifoaming agents.
Discrete concentrations of energy, apparently massless elementary particles, that move at the speed of light. They are the unit or quantum of electromagnetic radiation. Photons are emitted when electrons move from one energy state to another. (From Hawley's Condensed Chemical Dictionary, 11th ed)
Removal of tissue by vaporization, abrasion, or destruction. Methods used include heating tissue by hot liquids or microwave thermal heating, freezing (CRYOABLATION), chemical ablation, and photoablation with LASERS.