zaixizhang / FLAGLinks
Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
☆66Updated last year
Alternatives and similar repositories for FLAG
Users that are interested in FLAG are comparing it to the libraries listed below
Sorting:
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆86Updated last year
- ☆55Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆114Updated 5 months ago
- 3D_Molecular_Generation☆91Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 8 months ago
- ☆64Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆69Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆56Updated 10 months ago
- ☆41Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 8 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆42Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆46Updated last year
- generative model for drug discovery☆59Updated last year
- a multi-property optimization method.☆33Updated 5 months ago
- Official repository of ReactZyme☆33Updated 7 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- ☆24Updated 7 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆95Updated 2 years ago
- ☆32Updated 2 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆66Updated 6 months ago
- Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction☆33Updated last year
- ☆39Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated last year
- ☆23Updated last year
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 3 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆61Updated last year