tuanle618 / eqgat-diffLinks
Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molecule Generation
☆14Updated last year
Alternatives and similar repositories for eqgat-diff
Users that are interested in eqgat-diff are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- ☆31Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆30Updated 2 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 6 months ago
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- ☆60Updated 6 months ago
- A GFlowNet with a chemical synthesis action space.☆109Updated 11 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆32Updated 2 years ago
- ☆73Updated 2 years ago
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆15Updated 6 months ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Updated last year
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆16Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Updated 3 years ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆16Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- generative model for drug discovery☆64Updated 2 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆80Updated last year
- ☆72Updated last year
- ☆24Updated 2 years ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆32Updated 2 months ago
- ☆61Updated 3 years ago