GenSI-THUAIR / MolCRAFTLinks
Official repository for MolCRAFT series
☆122Updated 3 months ago
Alternatives and similar repositories for MolCRAFT
Users that are interested in MolCRAFT are comparing it to the libraries listed below
Sorting:
- Papers about Structure-based Drug Design (SBDD)☆127Updated last month
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆51Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆114Updated last year
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆60Updated 3 weeks ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆72Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 3 months ago
- ☆64Updated 4 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆95Updated 6 months ago
- ☆143Updated 2 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆38Updated 3 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆92Updated 5 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year
- An awesome & curated list of docking papers☆117Updated 7 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆126Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆170Updated 2 months ago
- Generative modeling of molecular dynamics trajectories☆174Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆97Updated 2 years ago
- Trained caffe models☆95Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- Token-Mol 1.0:tokenized drug design with large language model☆55Updated 2 weeks ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆110Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆89Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆37Updated 6 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆113Updated last month
- A GFlowNet with a chemical synthesis action space.☆97Updated 8 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated 9 months ago