Alternatives and similar repositories for bandit-optimization

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

• schwallergroup / chaos
  ☆19Updated last year
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆90Updated 4 months ago
• sustainable-processes / multitask
  Accelerating Bayesian reaction optimization with limited data
  ☆10Updated 2 years ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆33Updated 7 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 8 months ago
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆18Updated last year
• schwallergroup / minerva
  ☆19Updated last month
• NatLabRockies / alfabet
  Machine learning predictions of bond dissociation energy
  ☆67Updated last year
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆70Updated 8 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆36Updated 2 weeks ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆37Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆48Updated last month
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 6 months ago
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆19Updated last year
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆46Updated 2 years ago
• coleygroup / sparrow
  ☆62Updated 7 months ago
• aspuru-guzik-group / group-selfies
  ☆73Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆79Updated 8 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆118Updated 3 weeks ago
• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 5 months ago
• jenna-fromer / qPO
  ☆14Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆38Updated last year
• mehradans92 / dZiner
  Chemist AI Agent for Rational Inverse Design of Materials
  ☆42Updated 11 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 5 months ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆23Updated 3 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆87Updated 4 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆91Updated last year