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 6 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆31Updated last month
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆15Updated 6 months ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆17Updated 3 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆45Updated last month
• coleygroup / sparrow
  ☆43Updated 3 weeks ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 7 months ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆19Updated last year
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆13Updated 7 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 10 months ago
• schwallergroup / minerva
  ☆11Updated 4 months ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 4 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆50Updated 3 months ago
• NREL / m2p
  ☆28Updated 6 months ago
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 2 years ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆26Updated 5 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆24Updated 7 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated this week
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 10 months ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆22Updated 2 weeks ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 3 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆31Updated last year
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆61Updated 2 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆44Updated 5 months ago
• Masker-Li / ChemSelML
  A trivial demo of chemical regioselectivity prediction via machine learning
  ☆12Updated 9 months ago