Chemistry Inspired Molecular Representation for Property Prediction

Mapping Intimacies ◽

10.1145/3493700.3493746 ◽

2022 ◽

Author(s):

Guna Sekhar Gedela ◽

Joe Bobby ◽

Nirav Bhatt

Keyword(s):

Property Prediction

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Global Property Prediction: A Benchmark Study on Open-Source, Perovskite-like Datasets

ACS Omega ◽

10.1021/acsomega.1c00991 ◽

2021 ◽

Author(s):

Felix Mayr ◽

Alessio Gagliardi

Keyword(s):

Open Source ◽

Global Property ◽

Property Prediction ◽

Benchmark Study

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Performance property prediction supporting variability for adaptive mobile systems

Proceedings of the 15th International Software Product Line Conference on - SPLC '11 ◽

10.1145/2019136.2019178 ◽

2011 ◽

Author(s):

Gunnar Brataas ◽

Shanshan Jiang ◽

Roland Reichle ◽

Kurt Geihs

Keyword(s):

Mobile Systems ◽

Performance Property ◽

Property Prediction

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Scale-Aware Graph-Based Machine Learning for Accurate Molecular Property Prediction

2020 IEEE International Conference on Big Data (Big Data) ◽

10.1109/bigdata50022.2020.9377905 ◽

2020 ◽

Author(s):

Gyoung S. Na ◽

Hyun Woo Kim ◽

Hyunju Chang

Keyword(s):

Machine Learning ◽

Molecular Property ◽

Property Prediction

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Improving the optimization efficiency and precision of least squares support vector regression (LSSVR) for pear property prediction

10.1117/12.865737 ◽

2010 ◽

Author(s):

Yong Hao ◽

Yande Liu ◽

Hailiang Zhang ◽

Xuemei Liu ◽

Yuanyuan Pan

Keyword(s):

Least Squares ◽

Support Vector Regression ◽

Support Vector ◽

Property Prediction ◽

Optimization Efficiency

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ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction

Proceedings of the 26th ACM SIGKDD International Conference on Knowledge Discovery & Data Mining ◽

10.1145/3394486.3403117 ◽

2020 ◽

Author(s):

Zhongkai Hao ◽

Chengqiang Lu ◽

Zhenya Huang ◽

Hao Wang ◽

Zheyuan Hu ◽

...

Keyword(s):

Neural Network ◽

Molecular Property ◽

Property Prediction

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Independent Vector Analysis for Molecular Data Fusion: Application to Property Prediction and Knowledge Discovery of Energetic Materials

2020 28th European Signal Processing Conference (EUSIPCO) ◽

10.23919/eusipco47968.2020.9287617 ◽

2021 ◽

Author(s):

Zois Boukouvalas ◽

Monica Puerto ◽

Daniel C. Elton ◽

Peter W. Chung ◽

Mark D. Fuge

Keyword(s):

Data Fusion ◽

Knowledge Discovery ◽

Energetic Materials ◽

Molecular Data ◽

Vector Analysis ◽

Independent Vector ◽

Property Prediction ◽

Independent Vector Analysis

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A systematic comparison study on hyperparameter optimisation of graph neural networks for molecular property prediction

Proceedings of the Genetic and Evolutionary Computation Conference ◽

10.1145/3449639.3459370 ◽

2021 ◽

Author(s):

Yingfang Yuan ◽

Wenjun Wang ◽

Wei Pang

Keyword(s):

Neural Networks ◽

Molecular Property ◽

Comparison Study ◽

Property Prediction ◽

Systematic Comparison ◽

Graph Neural Networks

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Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors

Physical Review B ◽

10.1103/physrevb.100.104114 ◽

2019 ◽

Vol 100 (10) ◽

Author(s):

Peter Bjørn Jørgensen ◽

Estefanía Garijo del Río ◽

Mikkel N. Schmidt ◽

Karsten Wedel Jacobsen

Keyword(s):

Atomic Position ◽

Property Prediction ◽

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Property prediction by correlations based on similarity of molecular structures

AIChE Journal ◽

10.1002/aic.10248 ◽

2004 ◽

Vol 50 (10) ◽

pp. 2481-2492 ◽

Author(s):

Mordechai Shacham ◽

Neima Brauner ◽

Georgi Cholakov ◽

Roumiana P. Stateva

Keyword(s):

Molecular Structures ◽

Property Prediction

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Real-time property prediction for an industrial rubber-mixing process with probabilistic ensemble Gaussian process regression models

Journal of Applied Polymer Science ◽

10.1002/app.41432 ◽

2014 ◽

Vol 132 (6) ◽

pp. n/a-n/a ◽

Author(s):

Yi Liu ◽

Zengliang Gao

Keyword(s):

Gaussian Process ◽

Real Time ◽

Regression Models ◽

Gaussian Process Regression ◽

Mixing Process ◽

Property Prediction ◽

Time Property ◽

Industrial Rubber

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