Alternatives and similar repositories for MolCLR

Users that are interested in MolCLR 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)
  ☆197Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆125Updated 2 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆128Updated 11 months ago
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆116Updated 11 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.
  ☆169Updated last year
• tencent-ailab / grover
  This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data
  ☆362Updated 2 months ago
• OpenDrugAI / AttentiveFP
  ☆186Updated 2 years ago
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆230Updated 3 years ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆286Updated last year
• divelab / MoleculeX
  ☆170Updated 3 years ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆292Updated 2 years ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆214Updated 3 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆158Updated 2 years ago
• DeepGraphLearning / GearNet
  GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)
  ☆301Updated 3 months ago
• zaixizhang / MGSSL
  Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
  ☆124Updated 2 years ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆342Updated last year
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆143Updated 2 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆121Updated last week
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆335Updated last month
• peizhenbai / DrugBAN
  Interpretable bilinear attention network with domain adaptation improves drug-target prediction.
  ☆126Updated 2 years ago
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆215Updated 2 years ago
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆280Updated 4 years ago
• devalab / molgpt
  ☆160Updated 2 years ago
• GLAD-RUC / GGNN4Science
  ☆131Updated 2 months ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆193Updated 2 years ago
• pyli0628 / MPG
  ☆47Updated last year
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆214Updated 3 months ago
• IBM / molformer
  Repository for MolFormer
  ☆341Updated 4 months ago
• MolecularAI / Chemformer
  ☆267Updated 5 months ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆408Updated 3 years ago