pengxingang / MolDiffLinks
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
☆63Updated 11 months ago
Alternatives and similar repositories for MolDiff
Users that are interested in MolDiff are comparing it to the libraries listed below
Sorting:
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆46Updated 10 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆92Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆46Updated last year
- Papers about Structure-based Drug Design (SBDD)☆118Updated 7 months ago
- ☆133Updated 8 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆76Updated last month
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆49Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 10 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆38Updated 3 months ago
- ☆44Updated last year
- Trained caffe models☆93Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆68Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆276Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆67Updated 7 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆85Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆84Updated 8 months ago
- 3D_Molecular_Generation☆96Updated 7 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆98Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated 11 months ago
- Official repository for MolCRAFT series☆100Updated this week
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆32Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆64Updated last month
- ☆18Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated last year
- A GFlowNet with a chemical synthesis action space.☆76Updated 5 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆40Updated last year