Bayer-Group / eqgatLinks
Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
☆20Updated 3 years ago
Alternatives and similar repositories for eqgat
Users that are interested in eqgat are comparing it to the libraries listed below
Sorting:
- Generative model for molecular distance geometry☆38Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆72Updated 2 years ago
- coming soon☆28Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Updated 2 years ago
- Molecular Out-Of-Distribution