4.7 Article

Deep Probabilistic Learning Model for Prediction of Ionic Liquids Toxicity

Journal

Publisher

MDPI
DOI: 10.3390/ijms23095258

Keywords

small molecules; ionic liquids; toxicity; probabilistic deep learning; artificial intelligence

Funding

  1. National Research Foundation of Korea (NRF) - Korean government (MSIT) [2020R1A2C2005612]
  2. National Research Foundation of Korea [2020R1A2C2005612] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

Ask authors/readers for more resources

This work presents a probabilistic model for predicting the toxicity of ionic liquids based on their chemical structure. It achieved reliable and accurate predictions with accompanying uncertainty levels. A user-friendly web server was also developed for researchers and practitioners to make predictions using this model.
Identification of ionic liquids with low toxicity is paramount for applications in various domains. Traditional approaches used for determining the toxicity of ionic liquids are often expensive, and can be labor intensive and time consuming. In order to mitigate these limitations, researchers have resorted to using computational models. This work presents a probabilistic model built from deep kernel learning with the aim of predicting the toxicity of ionic liquids in the leukemia rat cell line (IPC-81). Only open source tools, namely, RDKit and Mol2vec, are required to generate predictors for this model; as such, its predictions are solely based on chemical structure of the ionic liquids and no manual extraction of features is needed. The model recorded an RMSE of 0.228 and R-2 of 0.943. These results indicate that the model is both reliable and accurate. Furthermore, this model provides an accompanying uncertainty level for every prediction it makes. This is important because discrepancies in experimental measurements that generated the dataset used herein are inevitable, and ought to be modeled. A user-friendly web server was developed as well, enabling researchers and practitioners ti make predictions using this model.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available