ehoogeboom / e3_diffusion_for_molecules
☆482Updated 2 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
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆354Updated last year
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆233Updated last month
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆322Updated 11 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆259Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆243Updated last year
- ☆466Updated 3 years ago
- Training neural network potentials☆390Updated this week
- A Euclidean diffusion model for structure-based drug design.☆402Updated last month
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆255Updated last month
- GEOM: Energy-annotated molecular conformations☆218Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆321Updated 3 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆269Updated 2 years ago
- FoldFlow: SE(3)-Stochastic Flow Matching for Protein Backbone Generation☆216Updated 3 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆246Updated last year
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆315Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆291Updated last year
- ATOM3D: tasks on molecules in three dimensions☆307Updated 2 years ago
- MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation☆98Updated 6 months ago
- Implementation for SE(3) diffusion model with application to protein backbone generation☆362Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆197Updated 6 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆394Updated 2 years ago
- Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch☆455Updated 3 months ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆272Updated last year
- ☆201Updated 10 months ago
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆188Updated 2 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆194Updated last year
- Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein…☆263Updated 3 months ago
- List of Geometric GNNs for 3D atomic systems☆104Updated last year
- Neural Network Force Field based on PyTorch☆267Updated last month