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 11 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆44Updated 4 years ago
• sustainable-processes / multitask
  Accelerating Bayesian reaction optimization with limited data
  ☆10Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 8 months ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆17Updated 11 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 8 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• patonlab / molcomplex
  Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
  ☆14Updated 10 months ago
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year
• doyle-lab-ucla / bandit-optimization
  Reinforcement learning prioritizes general applicability in reaction optimization
  ☆22Updated 3 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 8 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated 2 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆14Updated 10 months ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated 3 weeks ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆37Updated last week
• schwallergroup / minerva
  ☆12Updated last month
• DanielEss-lab / Mason
  Automated Transition States Builder
  ☆11Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 9 months ago