GenSI-THUAIR / MolCRAFTLinks
Official repository for MolCRAFT series
☆134Updated last month
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)☆131Updated 3 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆118Updated last week
- ☆63Updated 5 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆96Updated 7 months ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆95Updated 6 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆76Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆99Updated 2 years ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆66Updated 2 months ago
- ☆142Updated 4 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆134Updated 4 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 5 months ago
- ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)☆111Updated 2 years ago
- This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"☆121Updated 9 months ago
- Generative modeling of molecular dynamics trajectories☆180Updated last week
- Token-Mol 1.0:tokenized drug design with large language model☆57Updated this week
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆129Updated last year
- An awesome & curated list of docking papers☆119Updated 8 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆120Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆68Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆59Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆39Updated 8 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)☆178Updated 2 weeks ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆88Updated 2 years ago
- Multi-domain Distribution Learning for De Novo Drug Design☆128Updated 3 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆204Updated 7 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago