AlgoMole / MolCRAFT
Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
☆88Updated 3 weeks ago
Alternatives and similar repositories for MolCRAFT:
Users that are interested in MolCRAFT are comparing it to the libraries listed below
- Papers about Structure-based Drug Design (SBDD)☆110Updated 4 months ago
- ☆64Updated 2 years ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆71Updated 6 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 7 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆127Updated last month
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆64Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 7 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆82Updated 11 months ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆84Updated last year
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆104Updated last month
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆92Updated 2 years ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆91Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆96Updated 8 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆50Updated 9 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆61Updated last week
- Official implementation of pre-training via denoising for TorchMD-NET☆90Updated 2 years ago
- ☆53Updated 2 years ago
- ☆87Updated 6 months ago
- Diffusion model based protein-ligand flexible docking method☆104Updated 5 months ago
- 3D_Molecular_Generation☆87Updated 5 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆254Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆88Updated 2 weeks ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆100Updated 10 months ago
- ☆26Updated last month
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆75Updated last year
- ☆38Updated last year
- A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)☆75Updated 3 months ago
- ☆112Updated 8 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆107Updated last year