Molecular properties prediction of new triazolo-phosphonate derivatives

2020 ◽  
Author(s):  
K. Naveen ◽  
T. Jhonsee Rani ◽  
P. Sarbani ◽  
A. Jaya Shree ◽  
A. Vijay Kumar Reddy ◽  
...  
Keyword(s):  
Molecular Properties ◽  
Molecular Properties Prediction

scholarly journals Synthesis, Molecular Properties Prediction, and Anti-staphylococcal Activity of N-Acylhydrazones and New 1,3,4-Oxadiazole Derivatives

Molecules ◽  
2012 ◽  
Vol 17 (5) ◽  
pp. 5095-5107 ◽  
Author(s):  
Cledualdo Soares de Oliveira ◽  
Bruno Freitas Lira ◽  
Vivyanne dos Santos Falcão-Silva ◽  
Jose Pinto Siqueira-Junior ◽  
Jose Maria Barbosa-Filho ◽  
...  
Keyword(s):  
Molecular Properties ◽  
Oxadiazole Derivatives ◽  
Molecular Properties Prediction

scholarly journals Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning

2019 ◽  
Vol 10 (35) ◽  
pp. 8154-8163 ◽  
Author(s):  
Yao Zhang ◽  
Alpha A. Lee
Keyword(s):  
Machine Learning ◽  
Active Learning ◽  
Supervised Learning ◽  
Molecular Properties ◽  
Learning Models ◽  
Molecular Properties Prediction ◽  
Design Experiments ◽  
Machine Learning Models

We report a statistically principled method to quantify the uncertainty of machine learning models for molecular properties prediction. We show that this uncertainty estimate can be used to judiciously design experiments.

Molecular properties prediction and synthesis of novel 1,3,4-oxadiazole analogues as potent antimicrobial and antitubercular agents

2011 ◽  
Vol 21 (24) ◽  
pp. 7246-7250 ◽  
Author(s):  
Mohamed Jawed Ahsan ◽  
Jeyabalan Govinda Samy ◽  
Habibullah Khalilullah ◽  
Md. Shivli Nomani ◽  
Pankaj Saraswat ◽  
...  
Keyword(s):  
Molecular Properties ◽  
Antitubercular Agents ◽  
Molecular Properties Prediction
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