Corpus ID: 237635369

Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties

@inproceedings{Nigam2021EquivariantRF,
  title={Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties},
  author={Jigyasa Nigam and Michael J. Willatt and Michele Ceriotti},
  year={2021}
}
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations, that are then used in machine-learning models to predict the properties associated with each structure. In most cases, the models rely on a description of atom-centered environments, and are suitable to learn atomic properties, or global observables that can be decomposed into atomic contributions. Many quantities that are relevant for quantum… Expand
3 Citations
Selected Machine Learning of HOMO-LUMO gaps with Improved Data-Efficiency
Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes.Expand
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
and transferable materials models Liwei Zhang, Berk Onat, Geneviève Dusson, G. Anand, Reinhard J. Maurer, Christoph Ortner, and James R. Kermode a) Department of Mathematics, University of BristishExpand
UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning
Predicting UV-visible absorption spectra is essential to understand photochemical processes and design energy materials. Quantum chemical methods can deliver accurate calculations of UV-visibleExpand

References

SHOWING 1-10 OF 50 REFERENCES
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems.
TLDR
This work introduces a formalism that extends existing schemes and makes it possible to perform machine learning of tensorial properties of arbitrary rank, and for general molecular geometries, and derives a tensor kernel adapted to rotational symmetry. Expand
Molecular symmetry and spectroscopy
Editorial Board: W. G. E. Caldwell, OC, FRSC (University of Western Ontario); K. G. Davey, OC, FRSC (York University); S. Gubins (Annual Reviews); B. K. Hall, FRSC (Dalhousie University); P.Expand
Adv
  • International Journal of Pediatrics and Adolescent Medicine
  • 2019
Problem 1. Spinning disk Information: A disk of radioactively tagged benzoic acid is spinning in a beaker with pure water. Disk diameter is 1 cm, and it is spinning at 20 rpm. Volume of water is 55Expand
"J."
however (for it was the literal soul of the life of the Redeemer, John xv. io), is the peculiar token of fellowship with the Redeemer. That love to God (what is meant here is not God’s love to men)Expand
NAT
Apesar da gestão de carreiras ser uma preocupação recente no quadro da gestão das relações de trabalho, é hoje evidente a crise em que se encontra a forma tradicional de abordagem desta problemática.Expand
Scientific reports 7
  • 1
  • 2017
and O
  • A. von Lilienfeld, Phys. Rev. Lett. 108, 058301
  • 2012
Phys
  • 154, 034111
  • 2021
Phys
  • 155, 104106
  • 2021
SCI
  • Liuyi Yao, Yaliang Li, Sheng Li, Mengdi Huai, Jing Gao, Aidong Zhang
  • Proceedings of the 30th ACM International Conference on Information & Knowledge Management
  • 2021
...
1
2
3
4
5
...