tsa87 / tacogfnLinks
[TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design
☆15Updated 6 months ago
Alternatives and similar repositories for tacogfn
Users that are interested in tacogfn are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- ☆60Updated 6 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- generative model for drug discovery☆64Updated 2 months ago
- ☆31Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 6 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated last month
- Molecule Optimization via Fragment-based Generative Models☆43Updated 2 years ago
- ☆32Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆71Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- Implementation of the Kdeep Paper☆21Updated 4 years ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Updated last year
- Reaction-Conditioned Virtual Screening of Enzymes☆40Updated 7 months ago
- ☆16Updated last year
- ☆27Updated last year
- ☆39Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated last month
- ☆61Updated 3 years ago
- ☆72Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated 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
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year