Alternatives and similar repositories for CMPNN:

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

• uta-smile / RetroXpert
  ☆63Updated 3 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆127Updated 5 months ago
• uta-smile / SMILES-BERT
  ☆44Updated 4 years ago
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• agave233 / SIGN
  Official implementation of 'Structure-aware Interactive Graph Neural Networks for the Prediction of Protein-Ligand Binding Affinity' (KDD…
  ☆37Updated 3 years ago
• bowen-gao / DrugCLIP
  [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
  ☆77Updated 9 months ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆62Updated 10 months ago
• jaechanglim / GNN_DTI
  ☆66Updated 4 years ago
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆100Updated 5 months ago
• 595693085 / DGraphDTA
  a novel DTA predition method using graph neural network
  ☆74Updated last year
• guaguabujianle / MGraphDTA
  ☆46Updated 5 months ago
• smiles724 / Molformer
  ☆90Updated 2 years ago
• OpenDrugAI / AttentiveFP
  ☆176Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆41Updated last year
• smiles724 / ProtMD
  ☆62Updated 2 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆93Updated 2 months ago
• HHW-zhou / LLM4Mol
  A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…
  ☆39Updated last year
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆110Updated last year
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆45Updated last year
• zhang-xuan1314 / Molecular-graph-BERT
  semi-supervised learning for molecular property prediction
  ☆51Updated 3 years ago
• otori-bird / retrosynthesis
  ☆68Updated 9 months ago
• HaotianZhangAI4Science / ResGen
  3D_Molecular_Generation
  ☆84Updated 2 months ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆76Updated 2 years ago
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆31Updated 2 years ago
• yuewan2 / Retroformer
  ☆46Updated 2 years ago
• pyli0628 / MPG
  ☆45Updated last year
• teslacool / UnifiedMolPretrain
  Unified 2D and 3D Pre-Training of Molecular Representations
  ☆29Updated 2 years ago
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆145Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆53Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆180Updated 2 years ago