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Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder

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1 Published in 2022 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.1c01573

Abstract: Some of the most common applications of machine learning (ML) algorithms dealing with small molecules usually fall within two distinct domains, namely, the prediction of molecular properties and the design of novel molecules with some… read more here.

Keywords: prediction molecular; molecular properties; variational autoencoder; grammar variational ... See more keywords

Roughness of Molecular Property Landscapes and Its Impact on Modellability

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1 Published in 2022 at "Journal of chemical information and modeling"

DOI: 10.1021/acs.jcim.2c00903

Abstract: In molecular discovery and drug design, structure-property relationships and activity landscapes are often qualitatively or quantitatively analyzed to guide the navigation of chemical space. The roughness (or smoothness) of these molecular property landscapes is one… read more here.

Keywords: property landscapes; landscapes impact; roughness molecular; property ... See more keywords

Knowledge-based BERT: a method to extract molecular features like computational chemists

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1 Published in 2022 at "Briefings in bioinformatics"

DOI: 10.1093/bib/bbac131

Abstract: Molecular property prediction models based on machine learning algorithms have become important tools to triage unpromising lead molecules in the early stages of drug discovery. Compared with the mainstream descriptor- and graph-based methods for molecular… read more here.

Keywords: extract molecular; method; molecular features; molecular property ... See more keywords

CasANGCL: pre-training and fine-tuning model based on cascaded attention network and graph contrastive learning for molecular property prediction

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2 Published in 2023 at "Briefings in bioinformatics"

DOI: 10.1093/bib/bbac566

Abstract: MOTIVATION Molecular property prediction is a significant requirement in AI-driven drug design and discovery, aiming to predict the molecular property information (e.g. toxicity) based on the mined biomolecular knowledge. Although graph neural networks have been… read more here.

Keywords: attention network; cascaded attention; network; molecular property ... See more keywords

Cross-dependent graph neural networks for molecular property prediction

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1 Published in 2022 at "Bioinformatics"

DOI: 10.1093/bioinformatics/btac039

Abstract: MOTIVATION The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). Both atoms and bonds significantly… read more here.

Keywords: property prediction; neural networks; cross dependent; graph neural ... See more keywords

Molecular property prediction by contrastive learning with attention-guided positive sample selection

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2 Published in 2023 at "Bioinformatics"

DOI: 10.1093/bioinformatics/btad258

Abstract: Abstract Motivation Predicting molecular properties is one of the fundamental problems in drug design and discovery. In recent years, self-supervised learning (SSL) has shown its promising performance in image recognition, natural language processing, and single-cell… read more here.

Keywords: sample; attention guided; contrastive learning; molecular property ... See more keywords

A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation

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1 Published in 2022 at "Computational Intelligence and Neuroscience"

DOI: 10.1155/2022/8464452

Abstract: Deep learning has brought a rapid development in the aspect of molecular representation for various tasks, such as molecular property prediction. The prediction of molecular properties is a crucial task in the field of drug… read more here.

Keywords: property prediction; molecular representation; prediction; multiple smiles ... See more keywords

Molecular Property Prediction by Combining LSTM and GAT

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2 Published in 2023 at "Biomolecules"

DOI: 10.3390/biom13030503

Abstract: Molecular property prediction is an important direction in computer-aided drug design. In this paper, to fully explore the information from SMILE stings and graph data of molecules, we combined the SALSTM and GAT methods in… read more here.

Keywords: property prediction; prediction; prediction combining; molecular property ... See more keywords