guanjq / targetdiff
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
☆233Updated last year
Alternatives and similar repositories for targetdiff:
Users that are interested in targetdiff are comparing it to the libraries listed below
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆279Updated last year
- Papers about Structure-based Drug Design (SBDD)☆92Updated 2 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆185Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆213Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆259Updated 2 years ago
- ☆118Updated 3 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆77Updated 9 months ago
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆91Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆188Updated 5 months ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆258Updated last year
- Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"☆82Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆223Updated 9 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- ☆134Updated last year
- Trained caffe models☆87Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods (ICML 2024 AI4Science)☆123Updated this week
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆19Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆81Updated last year
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆57Updated 4 months ago
- An awesome & curated list of docking papers☆97Updated last month
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆85Updated last year
- Diffusion model based protein-ligand flexible docking method☆99Updated 3 months ago
- ☆105Updated last year
- 3D_Molecular_Generation☆82Updated 2 months ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆114Updated 8 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆166Updated last month
- ☆126Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆174Updated this week