Alternatives and similar repositories for astartes:

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

• materials-data-facility / awesome-bayesian-optimization
  ☆40Updated last year
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated last month
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 2 years ago
• zavalab / ML
  ☆86Updated 2 months ago
• MSDLLCpapers / obsidian
  Algorithmic process optimization and AI experiment design
  ☆31Updated 3 weeks ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆49Updated 7 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• jenna-fromer / qPO
  ☆12Updated 3 months ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆75Updated 5 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆55Updated last month
• NREL / m2p
  ☆29Updated 9 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆68Updated this week
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆54Updated 6 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• rowansci / egret-public
  ☆52Updated this week
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆51Updated 9 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆47Updated last month
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆36Updated 3 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆74Updated last year
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆41Updated 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.
  ☆95Updated 6 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆60Updated 7 months ago
• PNNL-CompBio / ML_UVvisModels
  ☆13Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated this week
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆85Updated 5 months ago