Alternatives and similar repositories for bandit-optimization

Users that are interested in bandit-optimization are comparing it to the libraries listed below

• schwallergroup / chaos
  ☆18Updated 10 months ago
• schwallergroup / minerva
  ☆12Updated 2 weeks ago
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆17Updated 10 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 9 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆62Updated 4 years ago
• coleygroup / sparrow
  ☆51Updated last month
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆26Updated last month
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated this week
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆67Updated this week
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆35Updated last year
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 2 years ago
• coleygroup / openretro
  ☆24Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆51Updated 3 weeks ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 8 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated 10 months ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆15Updated 2 weeks ago
• NREL / m2p
  ☆29Updated 10 months ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆19Updated last week
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆40Updated 2 years ago
• sustainable-processes / multitask
  Accelerating Bayesian reaction optimization with limited data
  ☆10Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆58Updated 6 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 7 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆54Updated 7 months ago