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Predicting molecular properties with covariant compositional networks
The Journal of Chemical Physics, 2018Density functional theory (DFT) is the most successful and widely used approach for computing the electronic structure of matter. However, for tasks involving large sets of candidate molecules, running DFT separately for every possible compound of interest is forbiddingly expensive.
Truong Son Hy +4 more
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Local molecular properties and their use in predicting reactivity
Journal of Molecular Modeling, 2003Expressions for the local electron affinity, electronegativity and hardness are derived in analogy to the local ionization energy introduced by Sjoberg, Murray and Politzer. The local polarizability is also defined based on an additive atomic orbital polarizability model that uses Rivail's variational technique.
Bernd, Ehresmann +3 more
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Attention Based Approach for Molecular Property Prediction
2023 IEEE International Conference on Bioinformatics and Biomedicine (BIBM), 2023Tuan Tran, Chinwe Ekenna
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Chemistry Inspired Molecular Representation for Property Prediction
Proceedings of the 5th Joint International Conference on Data Science & Management of Data (9th ACM IKDD CODS and 27th COMAD), 2022Guna Sekhar Gedela +2 more
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Deep learning methods for molecular representation and property prediction
Drug Discovery Today, 2022Mingjian Jiang, Shugang Zhang
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Towards Accurate and Certain Molecular Properties Prediction
2022 13th International Conference on Information and Communication Technology Convergence (ICTC), 2022KyungPyo Ham, JeongNoh Yoon, Lee Sael
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Few-shot learning with transformers via graph embeddings for molecular property prediction
Expert Systems With Applications, 2023Luis H M Torres +2 more
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Few-shot Molecular Property Prediction via Hierarchically Structured Learning on Relation Graphs
Neural Networks, 2023Xiao Luo, Wei Ju, Ming Zhang
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Molecular structure transformers for property prediction
2023GADHIYA TUSHARKUMAR +5 more
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MG-BERT: leveraging unsupervised atomic representation learning for molecular property prediction
Briefings in Bioinformatics, 2021Tingjun Hou +2 more
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