Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks
Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective provides a concise view of atom arrangements, however, the surrounding electron density cannot be represented and its polarization effects may be underestimated. To overcome this limitation, we propose \textit{Neural Polarization}, a novel method extending equivariant network by embedding each atom as a pair of fixed and moving points. Motivated by density functional theory, Neural Polarization represents molecules as a space-filling view which includes an electron density, in contrast with a ball-and-stick view. Neural Polarization can flexibly be applied to most type of existing equivariant models. We showed that Neural Polarization can improve prediction performances of existing models over a wide range of targets. Finally, we verified that our method can improve the expressiveness and equivariance in terms of mathematical aspects.
Code (0)
등록된 구현이 없습니다.
Methods 이 논문이 사용한 방법론
Similar Papers 제목 키워드 기반
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are …
Density EstimationHigher-Order Equivariant Neural Networks for Charge Density Prediction in Materials
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculatio…
Graph Neural NetworkProperty PredictionTransferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of d…
Learning Equivariant Non-Local Electron Density Functionals
The accuracy of density functional theory hinges on the approximation of non-local contributions to the exchange-correlation (XC) functional. To date, machine-learned and human-designed approximations suffer from insuffi…
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. Given that decades of theoret…