Alternatives and similar repositories for GNN-Bottleneck:

Users that are interested in GNN-Bottleneck are comparing it to the libraries listed below

• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆47Updated last month
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆62Updated 10 months ago
• THUNLP-MT / dyMEAN
  This repo contains the codes for our paper "End-to-End Full-Atom Antibody Design"
  ☆100Updated this week
• vsomnath / holoprot
  Multi-Scale Representation Learning on Proteins (NeurIPS 2021)
  ☆47Updated last year
• myprecioushh / ZeroBind
  ☆22Updated 11 months ago
• THUNLP-MT / PepGLAD
  Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)
  ☆44Updated 3 weeks ago
• smiles724 / ProtMD
  ☆62Updated 2 years ago
• pengzhangzhi / ab_opt
  Official implementation of Generative Diffusion Models for Antibody Design, Docking, and Optimization.
  ☆56Updated last year
• DeepGraphLearning / GearBind
  Pretrainable geometric graph neural network for antibody affinity maturation
  ☆47Updated 6 months ago
• pgmikhael / clipzyme
  Reaction-Conditioned Virtual Screening of Enzymes
  ☆27Updated 3 months ago
• JocelynSong / SurfPro
  ☆21Updated last month
• bowen-gao / DrugCLIP
  [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
  ☆77Updated 10 months ago
• luost26 / RDE-PPI
  Rotamer Density Estimator is an Unsupervised Learner of the Effect of Mutations on Protein-Protein Interaction (ICLR 2023)
  ☆57Updated 8 months ago
• leeyang / DRfold
  ☆35Updated last year
• WillHua127 / ReactZyme
  Official repository of ReactZyme
  ☆26Updated 4 months ago
• WeiLab-Biology / DeepProSite
  ☆31Updated last year
• huankoh / PSICHIC
  PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…
  ☆93Updated 8 months ago
• THGLab / LP-PDBBind
  ☆38Updated last year
• DeepGraphLearning / ESM-GearNet
  ESM-GearNet for Protein Structure Representation Learning (https://arxiv.org/abs/2303.06275)
  ☆86Updated last year
• KyGao / ABGNN
  PyTorch code for KDD 2023 paper "Pre-training Antibody Language Models for Antigen-Specific Computational Antibody Design"
  ☆50Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆93Updated 2 months ago
• lujiarui / Str2Str
  Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)
  ☆71Updated 11 months ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆27Updated last year
• DeepGraphLearning / S3F
  Sequence-Structure-Surface Model for Protein Fitness Prediction (S3F)
  ☆30Updated 3 months ago
• fengyuewuya / EquiPocket
  ☆26Updated 4 months ago
• EureKaZhu / DiffAffinity
  Predicting mutational effects on protein-protein binding via a side-chain diffusion probabilistic model (NeurIPS 2023 Poster)
  ☆32Updated last year
• stebliankin / piston
  Evaluating Protein Binding Interfaces with Transformer Networks
  ☆43Updated last year
• CMACH508 / KGDiff
  Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance
  ☆31Updated last year
• THUNLP-MT / GET
  This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).
  ☆28Updated 5 months ago
• luoyunan / KDBNet
  Kinase–drug binding prediction with calibrated uncertainty quantification
  ☆23Updated last year