pengxingang / MolDiffLinks
MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
☆82Updated last year
Alternatives and similar repositories for MolDiff
Users that are interested in MolDiff are comparing it to the libraries listed below
Sorting:
- Papers about Structure-based Drug Design (SBDD)☆139Updated 5 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆52Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆71Updated last year
- ☆147Updated 6 months ago
- Official repository for MolCRAFT series☆141Updated 3 months ago
- ☆61Updated 6 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆319Updated 2 years ago
- Trained caffe models☆97Updated 2 years ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆106Updated 9 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- ☆63Updated 3 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 7 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆103Updated 8 months ago
- 3D_Molecular_Generation☆105Updated last year
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆102Updated 8 months ago
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆103Updated 2 years ago
- [Nat. Comm. 2024] Multimodal learning for chemical domain, with SMILES and properties.☆41Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Updated 10 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆72Updated last year
- ☆65Updated 7 months ago