Ring Repeating Unit: An Upgraded Structure Representation of Linear Condensation Polymers for Property Prediction
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01389
Abstract: Unique structure representation of polymers plays a crucial role in developing models for polymer property prediction and polymer design by data-centric approaches. Currently, monomer and repeating unit (RU) approximations are widely used to represent polymer… read more here.
Keywords: representation; property prediction; structure; structure representation ... See more keywords
Global Property Prediction: A Benchmark Study on Open-Source, Perovskite-like Datasets
Sign Up to like & getrecommendations! Published in 2021 at "ACS Omega"
DOI: 10.1021/acsomega.1c00991
Abstract: Screening combinatorial space for novel materials, such as perovskite-like ones for photovoltaics, has resulted in a high amount of simulated high-throughput data and analysis thereof. This study proposes a comprehensive comparison of structural fingerprint-based machine… read more here.
Keywords: perovskite like; property prediction; global property; study ... See more keywords
MOFormer: Self-Supervised Transformer Model for Metal–Organic Framework Property Prediction
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c11420
Abstract: Metal–organic frameworks (MOFs) are materials with a high degree of porosity that can be used for many applications. However, the chemical space of MOFs is enormous due to the large variety of possible combinations of… read more here.
Keywords: moformer; property prediction; structure; metal organic ... See more keywords
A graph representation of molecular ensembles for polymer property prediction
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc02839e
Abstract: Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate polymer design by prioritizing… read more here.
Keywords: molecular ensembles; property prediction; representation molecular; graph representation ... See more keywords
Cross-dependent graph neural networks for molecular property prediction
Sign Up to like & getrecommendations! 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
Materials property prediction using symmetry-labeled graphs as atomic position independent descriptors
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.100.104114
Abstract: Accurate property prediction for structures without knowledge of exact atomic positions is achieved with a machine-learning model. The model is formulated as neural-message passing on Voronoi graphs using a new method for the encoding of… read more here.
Keywords: prediction using; property; symmetry; materials property ... See more keywords
A Novel Molecular Representation Learning for Molecular Property Prediction with a Multiple SMILES-Based Augmentation
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
Machine Learning for Property Prediction and Optimization of Polymeric Nanocomposites: A State-of-the-Art
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms231810712
Abstract: Recently, the field of polymer nanocomposites has been an area of high scientific and industrial attention due to noteworthy improvements attained in these materials, arising from the synergetic combination of properties of a polymeric matrix… read more here.
Keywords: prediction optimization; polymeric nanocomposites; property prediction; machine learning ... See more keywords
The current limits in virtual screening and property prediction.
Sign Up to like & getrecommendations! Published in 2018 at "Future medicinal chemistry"
DOI: 10.4155/fmc-2017-0303
Abstract: Beyond finding inhibitors that show high binding affinity to the respective target, there is the challenge of optimizing their properties with respect to metabolic and toxicological issues, as well as further off-target effects. To reduce… read more here.
Keywords: virtual screening; property prediction; limits virtual; screening property ... See more keywords