Alternatives and similar repositories for ActiveTransfer

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

• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Updated 4 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆55Updated 2 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆14Updated 3 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆24Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 5 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• licheng-xu-echo / SPMS
  A Molecular Stereostructure Descriptor based on Spherical Projection
  ☆13Updated 3 weeks ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 7 years ago
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆74Updated 6 months ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆24Updated last year
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago