Alternatives and similar repositories for awesome-pretrain-on-molecules

Users that are interested in awesome-pretrain-on-molecules are comparing it to the libraries listed below

• tencent-ailab / grover
  This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
  ☆355Updated 2 weeks ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆284Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆192Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆120Updated 2 years ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆122Updated last year
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆213Updated 2 years ago
• blender-nlp / MolT5
  Associated Repository for "Translation between Molecules and Natural Language"
  ☆178Updated last year
• divelab / MoleculeX
  ☆167Updated 3 years ago
• awslabs / dgl-lifesci
  Python package for graph neural networks in chemistry and biology
  ☆759Updated last year
• thinng / GraphDTA
  GraphDTA: Predicting drug-target binding affinity with graph neural networks
  ☆258Updated 4 years ago
• HICAI-ZJU / KANO
  Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
  ☆125Updated last year
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆403Updated 3 years ago
• deepmodeling / Uni-Mol
  Official Repository for the Uni-Mol Series Methods
  ☆897Updated last month
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆114Updated 9 months ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated 9 months ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆210Updated 2 years ago
• DeepGraphLearning / GearNet
  GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)
  ☆296Updated 3 weeks ago
• dengjianyuan / Survey_AI_Drug_Discovery
  ☆323Updated last year
• zjunlp / MolGen
  [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
  ☆169Updated 6 months ago
• Fangyinfff / KCL
  Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
  ☆90Updated last year
• microsoft / Drug-Interaction-Research
  ☆89Updated 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.
  ☆168Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆137Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆228Updated 3 years ago
• OpenDrugAI / AttentiveFP
  ☆185Updated 2 years ago
• IBM / molformer
  Repository for MolFormer
  ☆324Updated 2 months ago
• chao1224 / MoleculeSTM
  Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…
  ☆230Updated 2 weeks ago
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆340Updated 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…
  ☆55Updated 6 months ago
• QizhiPei / Awesome-Biomolecule-Language-Cross-Modeling
  Awesome-Biomolecule-Language-Cross-Modeling: a curated list of resources for paper "Leveraging Biomolecule and Natural Language through M…
  ☆215Updated 2 months ago