ArticleThe journal of physical chemistry letters2019
Multiresolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography.
Article in The journal of physical chemistry letters, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Quantitative Prediction of Exchangeable Proton Chemical Shifts.Nature communications · 2026Article
- Foundation models for atomistic simulation of chemistry and materials.Nature reviews. Chemistry · 2026Review
- Geometry-aware lightweight convolutional network for efficient molecular property prediction.Scientific reports · 2025Article
- Machine learning ofScientific reports · 2025Article
- The fellowship of the Grignard: 21st century computational tools for hundred-year-old chemistry.Chemical science · 2025Review
- Spiers Memorial Lecture: NMR crystallography.Faraday discussions · 2025Article
- The interplay of density functional selection and crystal structure for accurate NMR chemical shift predictions.Faraday discussions · 2025Article
- UCBShift 2.0: Bridging the Gap from Backbone to Side Chain Protein Chemical Shift Prediction for Protein Structures.Journal of the American Chemical Society · 2024Article
- Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning.Journal of chemical theory and computation · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Atomic-level structure determination of amorphous molecular solids by NMR.Nature communications · 2023Article
- A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- A framework for automated structure elucidation from routine NMR spectra.Chemical science · 2021Article
- DEEP picker is a deep neural network for accurate deconvolution of complex two-dimensional NMR spectra.Nature communications · 2021Article
- Predicting chemical shifts with graph neural networks.Chemical science · 2021Article
- Quantum Chemistry Calculations for Metabolomics.Chemical reviews · 2021Review
- Automated metabolic assignment: Semi-supervised learning in metabolic analysis employing two dimensional Nuclear Magnetic Resonance (NMR).Computational and structural biotechnology journal · 2021Article
- Article
- Accurate prediction of chemical shifts for aqueous protein structure on "Real World" data.Chemical science · 2020Article
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that describe different spatial resolutions for each atom type that utilizes cropping, pooling, and concatenation to create a multiresolution 3D-DenseNet architecture (MR-3D-DenseNet). Because the training and testing time scale linearly with the number of samples, the MR-3D-DenseNet can exploit data augmentation that takes into account the property of rotational invariance of the chemical shifts, thereby also increasing the size of the training data set by an order of magnitude without additional cost. We obtain very good agreement for
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Registered trials
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