cvignac / MiDi
MiDi: Mixed Graph and 3D Denoising Diffusion for Molecule Generation
☆98Updated 6 months ago
Alternatives and similar repositories for MiDi:
Users that are interested in MiDi are comparing it to the libraries listed below
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆119Updated 9 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆44Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆236Updated last year
- GEOM: Energy-annotated molecular conformations☆218Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆89Updated 2 years ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆46Updated 9 months ago
- ☆56Updated 3 months ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆233Updated last month
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆47Updated 8 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆98Updated last week
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆29Updated last year
- ☆21Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆26Updated 3 months ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆167Updated last year
- List of Geometric GNNs for 3D atomic systems☆104Updated last year
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆116Updated 4 months ago
- A GFlowNet with a chemical synthesis action space.☆47Updated last month
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆54Updated 2 months ago
- The official implementation of dual-view molecule pre-training.☆41Updated 3 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆46Updated 9 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆33Updated 9 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆259Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆94Updated 7 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated 11 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆352Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆193Updated 6 months ago
- A new retrieval-based framework for controllable molecule generation.☆47Updated last year
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆165Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆185Updated 2 years ago