Particle size, shape and morphology can be considered as the most significant functional parameters, their effects on increasing the performance of oral solid dosage formulation are indisputable. Supercritical Carbon dioxide fluid (SCCO) technology i...
The gas sweetening process removes hydrogen sulfide (HS) in an acid gas removal unit (AGRU) to meet the gas sales' specification, known as sweet gas. Monitoring the concentration of HS in sweet gas is crucial to avoid operational and environmental is...
Soft and compliant ionic electromechanically active polymer actuators (IEAPs) are a promising class of smart materials for biomedical and soft robotics applications. These materials change their shape in response to external stimuli like the electric...
Environmental science. Processes & impacts
Dec 14, 2022
Carbon dioxide capture technologies have become a focus to overcome global warming. Biphasic absorbents are one of the promising approaches for energy-saving CO capture processes. These biphasic absorbents are mainly composed of a mixed solvent compo...
Physical chemistry chemical physics : PCCP
Nov 30, 2022
We present explainable machine learning approaches for the accurate prediction and understanding of solvation free energies, enthalpies, and entropies for different salts in various protic and aprotic solvents. As key input features, we use fundament...
Computational analysis of drug solubility was carried out using machine learning approach. The solubility of Decitabine as model drug in supercritical CO was studied as function of pressure and temperature to assess the feasibility of that for produc...
Machine learning based statistical models have played a significant role in increasing the speed and accuracy with which the chemical and physical properties of chemical compounds can be predicted as compared to the experimental, and traditional ab i...
Journal of chemical information and modeling
Oct 12, 2022
Fast and accurate estimation of lipophilicity for organofluorine molecules is in great demand for accelerating drug and materials discovery. A lipophilicity data set of organofluorine molecules (OFL data set), containing 1907 samples, is constructed ...
Physical chemistry chemical physics : PCCP
Oct 5, 2022
Efficient prediction of the partition coefficient (log ) between polar and non-polar phases could shorten the cycle of drug and materials design. In this work, a descriptor, named 〈 - ACSFs〉, is proposed to take the explicit polarization effects in t...
Proceedings of the National Academy of Sciences of the United States of America
Oct 3, 2022
Infusing "chemical wisdom" should improve the data-driven approaches that rely exclusively on historical synthetic data for automatic retrosynthesis planning. For this purpose, we designed a chemistry-informed molecular graph (CIMG) to describe chemi...
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