mlsanityData to 7 Oct 2026

Image Super-resolution Inspired Electron Density Prediction

arXiv 2402.12335 ↗First posted 19 Feb 2024physics.chem-ph cs.LGcited by 8

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Abstract (arXiv)

Drawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially generated guess of the molecular density into an accurate ground-state quantum mechanical density. We find that this model outperforms all prior density prediction approaches. Because the input is itself a real-space density, the predictions are equivariant to molecular symmetry transformations even though the model is not constructed to be. Due to its simplicity, the model is directly applicable to unseen molecular conformations and chemical elements. We show that fine-tuning on limited new data provides high accuracy even in challenging cases of exotic elements and charge states. Our work suggests new routes to learning real-space physical quantities drawing from the established ideas of image processing.

Key facts. Cited by 8 papers in the map (data through 7 Oct 2026). Builds on 27 of its 87 references that are in the map. First posted on arXiv 19 Feb 2024.

Builds on

27 of 87 references.

References · 27

  1. 2015Deep Residual Learning for Image Recognitioncited by 51,809
  2. 2014Adam: A Method for Stochastic Optimizationcited by 36,960
  3. 2016Photo-Realistic Single Image Super-Resolution Using a Generative Adversarial Networkcited by 1,898
  4. 2021E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentialscited by 701
  5. 2017SchNet: A continuous-filter convolutional neural network for modeling quantum interactionscited by 569
  6. 2022MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fieldscited by 467
  7. 2021Equivariant message passing for the prediction of tensorial properties and molecular spectracited by 438
  8. 2019Deep Learning for Image Super-resolution: A Surveycited by 368
  9. 2020Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Moleculescited by 254
  10. 2022Learning Local Equivariant Representations for Large-Scale Atomistic Dynamicscited by 254
  11. 2017Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanicscited by 213
  12. 2022TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentialscited by 179
15 more
  1. 2018Less is more: sampling chemical space with active learningcited by 80
  2. 2019Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctionscited by 73
  3. 2021SE(3)-equivariant prediction of molecular wavefunctions and electronic densitiescited by 67
  4. 2016By-passing the Kohn-Sham equations with machine learningcited by 65
  5. 2021Real-World Single Image Super-Resolution: A Brief Reviewcited by 65
  6. 2020Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physicscited by 36
  7. 2021Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistrycited by 27
  8. 2021Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solidscited by 24
  9. 2021Learning the exchange-correlation functional from nature with fully differentiable density functional theorycited by 23
  10. 2022Evolving symbolic density functionalscited by 19
  11. 2020DeepDFT: Neural Message Passing Network for Accurate Charge Density Predictioncited by 12
  12. 2023Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materialscited by 12
  13. 2019Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networkscited by 10
  14. 2022Electronic-structure properties from atom-centered predictions of the electron densitycited by 4
  15. 2020Learning the electronic density of states in condensed mattercited by 3

Built on by

Cited by year (2026 to 7 Oct)

Citing papers per year: 2025: 3; 2026: 5.

8 papers.

  1. 2025ELECTRA: A Cartesian Network for 3D Charge Density Prediction with Floating Orbitalscited by 9
  2. 2025Towards A Transferable Acceleration Method for Density Functional Theorycited by 2
  3. 2026Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blinkcited by 1
  4. 2026Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theorycited by 1
  5. 2025Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionalitycited by 0
  6. 2026ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densitiescited by 0
  7. 2026Enhancing molecular dynamics with equivariant machine-learned densitiescited by 0
  8. 2026Neural-Network Solutions to Real-Space Charge Density and Generalizationcited by 0