AIMC Topic: Solvents

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Molecular partition coefficient from machine learning with polarization and entropy embedded atom-centered symmetry functions.

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...
Machine Learning Molecular Conformation Entropy Solvents Carboxylic Acids
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Chemistry-informed molecular graph as reaction descriptor for machine-learned retrosynthesis planning.

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...
Chemistry Techniques, Synthetic Solvents Monte Carlo Method Neural Networks, Computer Machine Learning Catalysis
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Predicting Conserved Water Molecules in Binding Sites of Proteins Using Machine Learning Methods and Combining Features.

Computational and mathematical methods in medicine Oct 3, 2022
Water molecules play an important role in many biological processes in terms of stabilizing protein structures, assisting protein folding, and improving binding affinity. It is well known that, due to the impacts of various environmental factors, it ...
Binding Sites Support Vector Machine Machine Learning Bayes Theorem Humans Water Proteins Solvents
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Integration of Quantum Chemistry, Statistical Mechanics, and Artificial Intelligence for Computational Spectroscopy: The UV-Vis Spectrum of TEMPO Radical in Different Solvents.

Journal of chemical theory and computation Sep 27, 2022
The ongoing integration of quantum chemistry, statistical mechanics, and artificial intelligence is paving the route toward more effective and accurate strategies for the investigation of the spectroscopic properties of medium-to-large size chromopho...
Reproducibility of Results Molecular Dynamics Simulation Artificial Intelligence Spectrum Analysis Cyclic N-Oxides Quantum Theory Solvents
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AI-Based Prediction of Capital Structure: Performance Comparison of ANN SVM and LR Models.

Computational intelligence and neuroscience Sep 19, 2022
Capital structure is an integral part of the corporate finance that sources the funds to finance growth and operations. Managers always have to maintain value of the firm to be higher than the cost of capital in order to maximize the shareholders wea...
Neural Networks, Computer Support Vector Machine Financial Management Solvents
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Nucleophilicity Prediction Using Graph Neural Networks.

Journal of chemical information and modeling Sep 12, 2022
The quantitative description between chemical reaction rates and nucleophilicity parameters plays a crucial role in organic chemistry. In this regard, the formula proposed by Mayr et al. and the constructed reactivity database are important represent...
Solvents Machine Learning Neural Networks, Computer Algorithms
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Leveraging Theory for Enhanced Machine Learning.

ACS macro letters Aug 26, 2022
The application of machine learning to the materials domain has traditionally struggled with two major challenges: a lack of large, curated data sets and the need to understand the physics behind the machine-learning prediction. The former problem is...
Normal Distribution Machine Learning Polymers Solvents
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Anti-Cancer Drug Solubility Development within a Green Solvent: Design of Novel and Robust Mathematical Models Based on Artificial Intelligence.

Molecules (Basel, Switzerland) Aug 12, 2022
Nowadays, supercritical CO(SC-CO) is known as a promising alternative for challengeable organic solvents in the pharmaceutical industry. The mathematical prediction and validation of drug solubility through SC-CO system using novel artificial intelli...
Models, Theoretical Carbon Dioxide Solubility Solvents Artificial Intelligence Antineoplastic Agents
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Snowflake: A deep learning-based human leukocyte antigen matching algorithm considering allele-specific surface accessibility.

Frontiers in immunology Jul 29, 2022
Histocompatibility in solid-organ transplantation has a strong impact on long-term graft survival. Although recent advances in matching of both B-cell epitopes and T-cell epitopes have improved understanding of allorecognition, the immunogenic determ...
Solvents HLA-A Antigens Epitopes, B-Lymphocyte HLA Antigens Humans Alleles Deep Learning Algorithms
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Prediction of pH Value of Aqueous Acidic and Basic Deep Eutectic Solvent Using COSMO-RS σ Profiles' Molecular Descriptors.

Molecules (Basel, Switzerland) Jul 13, 2022
The aim of this work was to develop a simple and easy-to-apply model to predict the pH values of deep eutectic solvents (DESs) over a wide range of pH values that can be used in daily work. For this purpose, the pH values of 38 different DESs were me...
Neural Networks, Computer Deep Eutectic Solvents Hydrogen-Ion Concentration Solvents Models, Theoretical
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