Alternatives and similar repositories for geometric-gnns

Users that are interested in geometric-gnns are comparing it to the libraries listed below

• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆126Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆235Updated 3 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆97Updated 2 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆60Updated last year
• 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…
  ☆68Updated 2 years ago
• yuanqidu / LeftNet
  ☆60Updated 10 months ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆73Updated last year
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆97Updated 8 months ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆166Updated last month
• XieResearchGroup / Physics-aware-Multiplex-GNN
  Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…
  ☆72Updated 11 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated last year
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆140Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆127Updated last month
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆195Updated 8 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• bjing2016 / mdgen
  Generative modeling of molecular dynamics trajectories
  ☆176Updated 6 months ago
• PattanaikL / GeoMol
  ☆164Updated last year
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆217Updated 5 months ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆184Updated 8 months ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆50Updated 2 weeks ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆205Updated last year
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆272Updated last year
• GenSI-THUAIR / MolCRAFT
  Official repository for MolCRAFT series
  ☆124Updated this week
• 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 2 years ago
• aspuru-guzik-group / group-selfies
  ☆69Updated 2 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆144Updated 2 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆213Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆62Updated 11 months ago
• gnina / models
  Trained caffe models
  ☆95Updated 2 years ago
• Xenadon / EquiTorch
  EquiTorch: A Modularized Package for Flexibly Constructing Equivariant GNNs Building upon Pytorch-Geometric
  ☆12Updated 11 months ago