ehoogeboom / e3_diffusion_for_moleculesLinks
☆532Updated 3 years ago
Alternatives and similar repositories for e3_diffusion_for_molecules
Users that are interested in e3_diffusion_for_molecules are comparing it to the libraries listed below
Sorting:
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆382Updated 2 years ago
- ☆501Updated 3 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆271Updated last year
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆253Updated 7 months ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆258Updated 2 years ago
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆253Updated 9 months ago
- Awesome papers related to generative molecular modeling and design.☆336Updated 2 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆354Updated last year
- Training neural network potentials☆439Updated 3 weeks ago
- A Euclidean diffusion model for structure-based drug design.☆453Updated 3 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆291Updated last year
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆499Updated 10 months ago
- GEOM: Energy-annotated molecular conformations☆232Updated 3 years ago
- Implementation for SE(3) diffusion model with application to protein backbone generation☆403Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆346Updated last year
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆290Updated 7 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆300Updated 2 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆297Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆412Updated 3 years ago
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆339Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆216Updated 4 months ago
- ATOM3D: tasks on molecules in three dimensions☆312Updated 2 years ago
- ☆220Updated last year
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆26Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆195Updated 2 years ago
- Fast protein backbone generation with SE(3) flow matching.☆290Updated last year
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆299Updated 3 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 4 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆198Updated 3 years ago
- ☆392Updated 3 years ago