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
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆21Updated 7 years ago
• nadinulrich / log_P_prediction
  ☆13Updated 4 years ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• pnnl / mol_dgnn
  Molecular Dynamic Graph Neural Network
  ☆20Updated 4 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆16Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆22Updated last year
• jidushanbojue / GraphRXN
  GraphRXN
  ☆29Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆21Updated 6 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆42Updated 3 weeks ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago