VLA-SMILES: Variable-Length-Array SMILES Descriptors in Neural Network-Based QSAR Modeling

VLA-SMILES: Variable-Length-Array SMILES Descriptors in Neural Network-Based QSAR Modeling

Machine learning represents a milestone in data-driven research, including material informatics, robotics, and computer-aided drug discovery. With the continuously growing virtual and synthetically available chemical space, efficient and robust quantitative structure–activity relationship (QSAR) met...

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Bibliographic Details
Main Authors: Antonina L. Nazarova, Aiichiro Nakano
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Machine Learning and Knowledge Extraction
Subjects:
machine learning
deep learning
neural networks
SMILES
descriptors
QSAR
Online Access:https://www.mdpi.com/2504-4990/4/3/34

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