Alternatives and similar repositories for QM-augmented_GNN

Users that are interested in QM-augmented_GNN are comparing it to the libraries listed below

• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• rangsimanketkaew / compchem
  Computational Chemistry
  ☆22Updated 7 months ago
• czodrowskilab / 5minfame
  ☆37Updated last year
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆14Updated 9 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• whitead / synspace
  Synthesis generative model
  ☆42Updated last month
• samplchallenges / SAMPL9
  ☆29Updated last year
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 4 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆40Updated 9 months ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• hstern2 / amsr
  Another Molecular String Representation
  ☆10Updated 3 weeks ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆13Updated 8 months ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆24Updated 6 years ago
• UAMCAntwerpen / LEADD
  Lamarckian Evolutionary Algorithm for de novo Drug Design
  ☆27Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆20Updated 9 months ago
• openforcefield / openff-sage
  Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
  ☆21Updated last year
• jeffrichardchemistry / molbokeh
  A new python package to visualize molecules in dots hover
  ☆13Updated last year
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 9 months ago