zaixizhang / FLAGLinks
Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
☆67Updated 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
- ☆56Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- ☆64Updated last week
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆44Updated 9 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 9 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆44Updated last year
- Papers about Structure-based Drug Design (SBDD)☆114Updated 6 months ago
- 3D_Molecular_Generation☆91Updated 7 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆60Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- generative model for drug discovery☆59Updated last year
- ☆49Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆34Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆23Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆90Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆42Updated last year
- ☆40Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated last year
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆46Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆41Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 9 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆39Updated last year
- ☆35Updated 3 weeks ago
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆53Updated last year
- a multi-property optimization method.☆33Updated 6 months ago