Bayer-Group / eqgatLinks
Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
☆20Updated 2 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☆39Updated 2 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- Comparing graph representations for molecular features prediction☆24Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Molecular Out-Of-Distribution☆37Updated 3 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- ☆67Updated 3 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆71Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- ☆17Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- coming soon☆28Updated 2 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆72Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆29Updated last year
- generative model for drug discovery☆59Updated last year
- Molecular Set Representation Learning☆48Updated last week
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆30Updated 2 years ago
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 4 months ago
- ☆21Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Flow-matching for coarse graining of miniproteins.☆18Updated 2 years ago
- Deep Supervised Graph Partitioning Model☆14Updated 3 years ago
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago