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:
- ☆34Updated last year
- ☆21Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆59Updated 3 weeks ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆57Updated last month
- [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design☆16Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Updated last year
- Flow-matching for coarse graining of miniproteins.☆19Updated 3 years ago
- Pose checks for 3D Structure-based Drug Design methods☆93Updated last year
- ☆61Updated 6 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆31Updated 3 months ago
- ☆32Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆73Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- generative model for drug discovery☆64Updated 3 months ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆40Updated 3 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆82Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated 2 years ago
- Conformational sampling for highly flexible proteins☆13Updated last year
- ☆27Updated last year
- ☆73Updated last year
- ☆63Updated 3 years ago
- A GFlowNet with a chemical synthesis action space.☆114Updated last year
- ☆24Updated 2 years ago
- ☆40Updated 10 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 7 months ago