Alternatives and similar repositories for graph-representations

Users that are interested in graph-representations are comparing it to the libraries listed below

• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆52Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• Bayer-Group / eqgat
  Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)
  ☆20Updated 2 years ago
• ml-jku / mgenerators-failure-modes
  Shows some of the ways molecule generation and optimization can go wrong
  ☆17Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• binghong-ml / MolEvol
  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
  ☆30Updated 4 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆47Updated last year
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆29Updated 2 years ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆28Updated 4 years ago
• ml-jku / MHNfs
  ☆21Updated last year
• gscalia / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆11Updated 5 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆21Updated 2 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated 2 months ago
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties.
  ☆58Updated 3 months ago
• fate1997 / FFiNet
  Force field-inspired molecular representation learning model
  ☆21Updated last year
• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆31Updated 2 years ago
• KemperNiklas / FragNet
  Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs
  ☆19Updated 9 months ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated last month
• MolecularAI / reaction-graph-link-prediction
  ☆15Updated 10 months ago
• ml-jku / hyper-dti
  HyperPCM: Robust task-conditioned modeling of drug-target interactions
  ☆38Updated 10 months ago