tencent-ailab / grover

Related projects: ⓘ

• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆243Updated 10 months ago
• junxia97 / awesome-pretrain-on-molecules
  [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
  ☆482Updated last year
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆198Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆157Updated 2 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆123Updated this week
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆107Updated last year
• OpenDrugAI / AttentiveFP
  ☆163Updated last year
• divelab / MoleculeX
  ☆160Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆97Updated last year
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆175Updated 2 years ago
• thinng / GraphDTA
  GraphDTA: Predicting drug-target binding affinity with graph neural networks
  ☆215Updated 3 years ago
• MolecularAI / Chemformer
  ☆204Updated 2 weeks ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆369Updated 2 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆122Updated last year
• DeepGraphLearning / GearNet
  GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)
  ☆261Updated 10 months ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆195Updated 2 years ago
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆81Updated this week
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆250Updated 3 years ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆241Updated last year
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆234Updated 4 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆138Updated last year
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆306Updated last year
• zjunlp / MolGen
  [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
  ☆124Updated 4 months 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.
  ☆149Updated 11 months ago
• HICAI-ZJU / KANO
  Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
  ☆102Updated 6 months ago
• microsoft / Drug-Interaction-Research
  ☆70Updated last year
• blender-nlp / MolT5
  Associated Repository for "Translation between Molecules and Natural Language"
  ☆153Updated last year
• awslabs / dgl-lifesci
  Python package for graph neural networks in chemistry and biology
  ☆712Updated 10 months ago
• pyli0628 / MPG
  ☆42Updated 11 months ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆197Updated 3 years ago