Alternatives and similar repositories for reaction_learning

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

• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 3 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆15Updated 9 months ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆21Updated 6 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• arhamshah / SolubilityPrediction
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆11Updated 4 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆27Updated last year
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆35Updated 4 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆62Updated 10 months ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆20Updated 7 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• nadinulrich / log_P_prediction
  ☆12Updated 4 years ago
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated last month
• pnnl / solubility-prediction-paper
  ☆14Updated 3 years ago
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆13Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆41Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated 11 months ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• NREL / polyID
  ☆15Updated last month