Alternatives and similar repositories for GraphMVP:

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

• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆114Updated last year
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆271Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆217Updated 2 years ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆117Updated last year
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆167Updated last year
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆105Updated 6 months ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆128Updated 6 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆147Updated 2 years ago
• OpenDrugAI / AttentiveFP
  ☆178Updated 2 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆165Updated 3 years ago
• divelab / MoleculeX
  ☆165Updated 3 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆98Updated 3 months ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆76Updated 2 years ago
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆208Updated last year
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆89Updated 2 years ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆288Updated last year
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆187Updated 2 years ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆244Updated last year
• microsoft / DVMP
  The official implementation of dual-view molecule pre-training.
  ☆41Updated 3 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆134Updated 2 years ago
• uta-smile / RetroXpert
  ☆64Updated 3 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆104Updated last year
• tencent-ailab / grover
  This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
  ☆338Updated 2 years ago
• SY575 / CMPNN
  ☆75Updated last year
• HICAI-ZJU / KANO
  Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
  ☆120Updated last year
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆119Updated 9 months ago
• pyli0628 / MPG
  ☆46Updated last year
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆268Updated 2 years ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆204Updated 2 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆66Updated 10 months ago