OptiMaL-PSE-Lab / EvalRetro

Related projects ⓘ

Alternatives and complementary repositories for EvalRetro

• doyle-lab-ucla / bandit-optimization
  Reinforcement learning prioritizes general applicability in reaction optimization
  ☆16Updated 6 months ago
• schwallergroup / chaos
  ☆18Updated 3 months ago
• w-jaworski / AtomMap
  ☆13Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 4 months ago
• ZimmermanGroup / ActiveTransfer
  ☆13Updated 2 years 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
• coleygroup / openretro
  ☆24Updated last year
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated 2 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆19Updated 3 weeks ago
• jidushanbojue / GraphRXN
  GraphRXN
  ☆24Updated last year
• snu-micc / BR-SAScore
  Building-block and reaction-aware SAScore
  ☆12Updated last month
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆13Updated 3 weeks ago
• snu-micc / MechFinder
  Finding organic reaction mechanism with reaction and mechanistic templates
  ☆13Updated last week
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆37Updated 4 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• alexarnimueller / surf
  Simple User-Friendly Reaction Format
  ☆14Updated last month
• schwallergroup / minerva
  ☆10Updated last month
• MolecularAI / reaction-graph-link-prediction
  ☆11Updated last month
• coleygroup / rdcanon
  SMARTS sanitization
  ☆23Updated 2 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆43Updated last week
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated 6 months ago
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆10Updated last month
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆60Updated 4 months ago
• ghiander / chemprop-jazzy
  Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features
  ☆15Updated 5 months ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆21Updated 5 months ago
• NREL / m2p
  ☆28Updated 3 months ago
• n-yoshikawa / retrosynthesis_bot
  Twitter retrosynthesis bot
  ☆11Updated 2 years ago