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
  ☆376Updated 5 months ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆204Updated 3 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆302Updated 2 years ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆126Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆128Updated 2 years ago
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆216Updated 2 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated last year
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆120Updated last year
• divelab / MoleculeX
  ☆171Updated 3 years ago
• HICAI-ZJU / KANO
  Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".
  ☆135Updated last year
• awslabs / dgl-lifesci
  Python package for graph neural networks in chemistry and biology
  ☆782Updated 2 years ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆219Updated 3 years ago
• thinng / GraphDTA
  GraphDTA: Predicting drug-target binding affinity with graph neural networks
  ☆285Updated 4 years ago
• Fangyinfff / KCL
  Code and Data for the paper: Molecular Contrastive Learning with Chemical Element Knowledge Graph [AAAI 2022]
  ☆90Updated last year
• blender-nlp / MolT5
  Associated Repository for "Translation between Molecules and Natural Language"
  ☆191Updated 2 years ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆414Updated 3 years ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆335Updated 4 months ago
• OpenDrugAI / AttentiveFP
  ☆187Updated 2 years ago
• zjunlp / MolGen
  [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback
  ☆181Updated 11 months ago
• zjunlp / OntoProtein
  [ICLR 2022] OntoProtein: Protein Pretraining With Gene Ontology Embedding
  ☆149Updated 8 months ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆164Updated 3 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆147Updated 2 years ago
• illidanlab / MoCL-DK
  Implementation for the paper MoCL: Contrastive Learning on Molecular Graph with multi-level Domain Knowledge
  ☆41Updated 2 years ago
• microsoft / Drug-Interaction-Research
  ☆94Updated 2 years 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.
  ☆170Updated 2 years ago
• DeepGraphLearning / GearNet
  GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)
  ☆307Updated 5 months ago
• tencent-ailab / DrugOOD
  OOD Dataset Curator and Benchmark for AI-aided Drug Discovery
  ☆167Updated 3 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…
  ☆57Updated 11 months ago
• dengjianyuan / Survey_AI_Drug_Discovery
  ☆331Updated last year
• IBM / molformer
  Repository for MolFormer
  ☆367Updated 2 months ago