zaixizhang / FlexSBDDLinks
Implementation of NeurIPS24 paper "FlexSBDD: Structure-Based Drug Design with Flexible Protein Modeling"
☆10Updated 5 months ago
Alternatives and similar repositories for FlexSBDD
Users that are interested in FlexSBDD are comparing it to the libraries listed below
Sorting:
- Papers about Structure-based Drug Design (SBDD)☆126Updated last month
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆37Updated 6 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
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆73Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆97Updated 2 years ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆90Updated 4 months ago
- ☆14Updated 10 months ago
- A curated list of papers related to molecular diffusion models.☆62Updated 4 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆125Updated 2 years ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆50Updated last year
- Official repository for MolCRAFT series☆121Updated 3 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- Full-Atom Peptide Design based on Multi-modal Flow Matching (ICML 2024)☆92Updated 4 months ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆50Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆56Updated 2 weeks ago
- Code for ICML 2024 paper "Learning to Predict Mutational Effects of Protein-Protein Interactions by Microenvironment-aware Hierarchical P…☆43Updated last year
- Graph Denoising Diffusion for Inverse Protein Folding(NeurIPS 2023)☆67Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆294Updated last year
- This repo contains the codes for our paper Conditional Antibody Design as 3D Equivariant Graph Translation.☆97Updated 2 years ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆56Updated last year
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆47Updated 10 months ago
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆20Updated 2 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- MDM☆57Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆17Updated last year
- ☆143Updated 2 months ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆66Updated 2 years ago