Alternatives and similar repositories for baybe

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

• novonordisk-research / ProcessOptimizer
  A tool to optimize real world problems
  ☆107Updated 2 weeks ago
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆151Updated 3 years ago
• experimental-design / bofire
  Experimental design and (multi-objective) bayesian optimization.
  ☆304Updated this week
• sustainable-processes / summit
  Optimising chemical reactions using machine learning
  ☆132Updated 11 months ago
• MSDLLCpapers / obsidian
  Algorithmic process optimization and AI experiment design
  ☆34Updated this week
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆218Updated 3 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated 2 weeks ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆78Updated last week
• leojklarner / gauche
  A Library for Gaussian Processes in Chemistry
  ☆240Updated 10 months ago
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆427Updated last year
• kuelumbus / rdkit-pypi
  ⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
  ☆132Updated this week
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated this week
• JacksonBurns / astartes
  Better Data Splits for Machine Learning
  ☆84Updated last month
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆336Updated 3 months ago
• IBM / materials
  Foundation Model for Materials - FM4M
  ☆245Updated 2 weeks ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆256Updated last year
• polaris-hub / polaris
  Foster the development of impactful AI models in drug discovery.
  ☆133Updated last week
• rociomer / dl-chem-101
  Example implementations of common machine learning projects in chemistry.
  ☆172Updated 11 months ago
• sha256feng / mldl-md-dynamics
  A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.
  ☆324Updated 4 years ago
• MolSSI / cookiecutter-cms
  Python-centric Cookiecutter for Molecular Computational Chemistry Packages
  ☆434Updated 2 weeks ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆96Updated 10 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆82Updated last week
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆267Updated last month
• hjkgrp / molSimplify
  molSimplify code
  ☆194Updated last week
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆200Updated last week
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆105Updated 3 weeks ago
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆211Updated 4 months ago
• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• choderalab / espaloma
  Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196
  ☆242Updated 2 months ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆87Updated 9 months ago