doyle-lab-ucla / bandit-optimization

Related projects ⓘ

Alternatives and complementary repositories for bandit-optimization

• schwallergroup / chaos
  ☆18Updated 3 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆43Updated last week
• 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
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆60Updated 4 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated 2 months ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆13Updated last month
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆29Updated 11 months ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆25Updated 4 months ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆26Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆32Updated 7 months ago
• schwallergroup / minerva
  ☆10Updated 2 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆13Updated 4 months ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆13Updated 2 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆25Updated 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆32Updated last month
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆55Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆27Updated 2 months ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆20Updated last month
• iribirii / icons-for-chemists
  ☆12Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆18Updated 4 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆20Updated 8 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆23Updated 4 months ago
• lamalab-org / chemlift
  Language-interfaced fine-tuning for chemistry
  ☆32Updated 11 months ago
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆11Updated last month
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago