Alternatives and similar repositories for edbo

Users that are interested in edbo are comparing it to the libraries listed below

• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆85Updated 2 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• sustainable-processes / summit
  Optimising chemical reactions using machine learning
  ☆136Updated last year
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆113Updated 3 months ago
• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• hjkgrp / molSimplify
  molSimplify code
  ☆202Updated last month
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆91Updated last year
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆206Updated 3 weeks ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆109Updated 5 months ago
• aspuru-guzik-group / gpHSP
  Code to build a probabilistic predictive model for HSP
  ☆37Updated 3 years ago
• b-shields / EvML
  Benchmarking human and machine learning performance.
  ☆34Updated 5 years ago
• NREL / m2p
  ☆35Updated 4 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆127Updated last week
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 2 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆81Updated 4 years ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆171Updated this week
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆41Updated 8 months ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆131Updated 3 years ago
• doncamilom / BOLLaMa
  ☆27Updated last year
• Fung-Lab / MatDeepLearn
  MatDeepLearn, package for graph neural networks in materials chemistry
  ☆198Updated 2 years ago
• 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
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆231Updated 7 months ago
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆61Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆107Updated 6 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 6 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 2 months ago
• sgbaird / honegumi
  Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.
  ☆65Updated 2 weeks ago