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
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- Molecular Out-Of-Distribution☆39Updated 9 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆74Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Updated 4 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- generative model for drug discovery☆64Updated 3 months ago
- ☆21Updated 3 years ago
- Flow-matching for coarse graining of miniproteins.☆19Updated 3 years ago
- coming soon☆28Updated 2 years ago
- ☆29Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Updated 2 years ago
- ☆69Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated 2 years ago
- ☆20Updated last year
- ☆34Updated 11 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆110Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Updated 2 years ago
- parameterizing valid Euclidean distance matrices (EDMs) via neural networks☆19Updated 6 years ago
- ☆63Updated 6 years ago
- Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.☆59Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Updated 2 years ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆52Updated 9 months ago