qiangbo1222 / HierDiffLinks
Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
☆47Updated last year
Alternatives and similar repositories for HierDiff
Users that are interested in HierDiff are comparing it to the libraries listed below
Sorting:
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆60Updated 11 months ago
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆47Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆36Updated 2 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆44Updated 9 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 9 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆67Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 9 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
- ☆18Updated last year
- ☆56Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆63Updated 4 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- generative model for drug discovery☆59Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated 3 weeks ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- MDM☆53Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆53Updated last year
- ☆13Updated 8 months ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- ☆57Updated last year
- ☆44Updated last year
- ☆23Updated last year