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
  ☆37Updated 10 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆30Updated last month
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated this week
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆50Updated 3 months ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆73Updated 5 years ago
• MSDLLCpapers / obsidian
  Algorithmic process optimization and AI experiment design
  ☆30Updated 4 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆56Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated 5 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• jenna-fromer / qPO
  ☆11Updated last month
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆51Updated last month
• Exscientia / physicsml
  A package for all physics based/related models
  ☆44Updated 5 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆51Updated 6 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆41Updated 3 weeks ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆60Updated this week
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆88Updated 6 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆36Updated 6 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆78Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 10 months ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆83Updated 2 months ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆17Updated last year
• tiwarylab / TERP
  Thermodynamically Explainable Representations of AI and other black-box Paradigms
  ☆31Updated 3 months ago
• selimsami / qforce
  ☆57Updated 2 months ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆57Updated 11 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago