Alternatives and similar repositories for Respite_MPP

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

• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• ZangXuan / HiMol
  ☆29Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆202Updated 10 months ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆130Updated last year
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• guaguabujianle / GIGN
  ☆48Updated 2 years ago
• junxia97 / Mole-BERT
  [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
  ☆128Updated 2 years ago
• agave233 / GeomGCL
  Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
  ☆22Updated 3 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆50Updated 4 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• 20171130 / NERF
  Code for our paper Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction (ICML 2021)
  ☆18Updated 4 years ago
• Jamson-Zhong / Graph2Edits
  ☆38Updated 2 years ago
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆69Updated 2 years ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆79Updated last year
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆57Updated last week
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆103Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated last month
• Vencent-Won / SGGRL
  The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".
  ☆50Updated last year
• vsomnath / graphretro
  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
  ☆57Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆40Updated 2 years ago
• junxia97 / IFM
  [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"
  ☆12Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆137Updated 4 months ago
• THGLab / LP-PDBBind
  ☆58Updated 5 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 7 months ago
• connorcoley / scscore
  ☆109Updated 4 years ago
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆90Updated 8 months 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