Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

2021 ◽  
pp. 113208
Author(s):  
Pratik Dhakal ◽  
Jindal K. Shah
Keyword(s):  
Machine Learning ◽  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Learning Models ◽  
Machine Learning Models

scholarly journals Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

2021 ◽  
Author(s):  
Pratik Dhakal ◽  
Jindal Shah
Keyword(s):  
Machine Learning ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Liquid Mixtures ◽  
Support Vector ◽  
Learning Models ◽  
Ideal Behavior ◽  
Original Dataset ◽  
Machine Learning Models

In this work, we have developed machine learning models based on support vector machine (SVM) and artificial neural network (ANN) to correlate ionic conductivity of imidazolium-based ionic liquids. The data, collected from the NIST ILThermo Database, spans six orders of magnitude and ranges from 275-475 K. Both models were found to exhibit very good performance. The ANN-model was then used to predict ionic conductivity for all the possible combinations of cations and anions contained in the original dataset, which led to the identification of an ionic liquid with 30% higher ionic conductivity than the highest conductivity reported in the database at 298 K. The model was further employed to predict ionic conductivity of binary ionic liquid mixtures. A large number of ionic liquid mixtures were found to possess non-ideal behavior in that an intermediate mole fraction for such ionic liquid mixtures resulted in either a maximum or minimum in the ionic conductivity.

scholarly journals Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

2021 ◽  
Author(s):  
Pratik Dhakal ◽  
Jindal Shah
Keyword(s):  
Machine Learning ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Ionic Conductivity ◽  
Liquid Mixtures ◽  
Support Vector ◽  
Learning Models ◽  
Ideal Behavior ◽  
Original Dataset ◽  
Machine Learning Models

In this work, we have developed machine learning models based on support vector machine (SVM) and artificial neural network (ANN) to correlate ionic conductivity of imidazolium-based ionic liquids. The data, collected from the NIST ILThermo Database, spans six orders of magnitude and ranges from 275-475 K. Both models were found to exhibit very good performance. The ANN-model was then used to predict ionic conductivity for all the possible combinations of cations and anions contained in the original dataset, which led to the identification of an ionic liquid with 30% higher ionic conductivity than the highest conductivity reported in the database at 298 K. The model was further employed to predict ionic conductivity of binary ionic liquid mixtures. A large number of ionic liquid mixtures were found to possess non-ideal behavior in that an intermediate mole fraction for such ionic liquid mixtures resulted in either a maximum or minimum in the ionic conductivity.

Machine learning approaches to understand and predict rate constants for organic processes in mixtures containing ionic liquids

2021 ◽  
Vol 23 (4) ◽  
pp. 2742-2752
Author(s):  
Tamar L. Greaves ◽  
Karin S. Schaffarczyk McHale ◽  
Raphael F. Burkart-Radke ◽  
Jason B. Harper ◽  
Tu C. Le
Keyword(s):  
Machine Learning ◽  
Ionic Liquids ◽  
Rate Constants ◽  
Learning Approaches ◽  
Learning Models ◽  
Organic Reaction ◽  
Machine Learning Models ◽  
Selection Of

Machine learning models were developed for an organic reaction in ionic liquids and validated on a selection of ionic liquids.

Improving XGBoost with Imagination Sampling

2020 ◽  
Vol 2 (1) ◽  
pp. 3-6
Author(s):  
Eric Holloway
Keyword(s):  
Machine Learning ◽  
General System ◽  
Learning Models ◽  
Starting Point ◽  
Machine Learning Models

Imagination Sampling is the usage of a person as an oracle for generating or improving machine learning models. Previous work demonstrated a general system for using Imagination Sampling for obtaining multibox models. Here, the possibility of importing such models as the starting point for further automatic enhancement is explored.

Epigenetic Target Prediction with Accurate Machine Learning Models

2021 ◽  
Author(s):  
Norberto Sánchez-Cruz ◽  
Jose L. Medina-Franco
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Predictive Models ◽  
Large Scale ◽  
Target Prediction ◽  
Quantitative Measure ◽  
Learning Models ◽  
Discovery Research ◽  
Drug Discovery Research ◽  
Machine Learning Models

<p>Epigenetic targets are a significant focus for drug discovery research, as demonstrated by the eight approved epigenetic drugs for treatment of cancer and the increasing availability of chemogenomic data related to epigenetics. This data represents a large amount of structure-activity relationships that has not been exploited thus far for the development of predictive models to support medicinal chemistry efforts. Herein, we report the first large-scale study of 26318 compounds with a quantitative measure of biological activity for 55 protein targets with epigenetic activity. Through a systematic comparison of machine learning models trained on molecular fingerprints of different design, we built predictive models with high accuracy for the epigenetic target profiling of small molecules. The models were thoroughly validated showing mean precisions up to 0.952 for the epigenetic target prediction task. Our results indicate that the herein reported models have considerable potential to identify small molecules with epigenetic activity. Therefore, our results were implemented as freely accessible and easy-to-use web application.</p>

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