Alternatives and similar repositories for DrugOOD

Users that are interested in DrugOOD are comparing it to the libraries listed below

• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆190Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆118Updated last year
• Thinklab-SJTU / awesome-molecular-docking
  We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
  ☆103Updated 2 years ago
• tencent-ailab / grover
  This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
  ☆348Updated 3 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆166Updated 3 years ago
• yangnianzu0515 / MoleOOD
  Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…
  ☆61Updated 2 years ago
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆211Updated 2 years ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆77Updated 2 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated 8 months ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆122Updated last year
• GLAD-RUC / GGNN4Science
  ☆126Updated 3 months ago
• yataobian / awesome-DrugAI
  Research repo for AI aided drug discovery, de novo drug development and related topics
  ☆35Updated 3 years ago
• dptech-corp / Uni-Core
  an efficient distributed PyTorch framework
  ☆136Updated 3 weeks ago
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆168Updated last year
• shamim-hussain / egt_pytorch
  Edge-Augmented Graph Transformer
  ☆77Updated last year
• OpenDrugAI / AttentiveFP
  ☆183Updated 2 years ago
• DeepGraphLearning / PEER_Benchmark
  PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)
  ☆89Updated 2 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆91Updated 2 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆281Updated last year
• AzureLeon1 / awesome-molecular-diffusion-models
  A curated list of papers related to molecular diffusion models.
  ☆36Updated last week
• SY575 / CMPNN
  ☆76Updated last year
• tata1661 / PAR-NeurIPS21
  Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2021)".
  ☆48Updated 3 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆137Updated 2 years ago
• MIRALab-USTC / AI4Sci-MiCaM
  This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…
  ☆54Updated 4 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆224Updated 3 years ago
• divelab / MoleculeX
  ☆166Updated 3 years ago
• DeepGraphLearning / GraphAF
  ☆54Updated 3 years ago
• smiles724 / Molformer
  ☆95Updated 2 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆112Updated 5 months ago
• MinkaiXu / GeoDiff
  Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
  ☆359Updated 2 years ago