JacksonBurns / astartes

Related projects ⓘ

Alternatives and complementary repositories for astartes

• materials-data-facility / awesome-bayesian-optimization
  ☆35Updated 7 months ago
• kjappelbaum / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆38Updated last month
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆52Updated 4 years ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆26Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆37Updated 2 weeks ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆72Updated 5 years ago
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆29Updated 2 months ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆50Updated 2 weeks ago
• zavalab / ML
  ☆78Updated 5 months ago
• VlachosGroup / nextorch
  Experimental design and Bayesian optimization library in Python/PyTorch
  ☆50Updated 3 months ago
• NREL / m2p
  ☆28Updated 3 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆39Updated 2 weeks ago
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆40Updated 2 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆42Updated last month
• aspuru-guzik-group / gryffin
  ☆51Updated last year
• schwallergroup / chaos
  ☆19Updated 3 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆17Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated this week
• b-shields / edbo
  Experimental Design via Bayesian Optimization
  ☆125Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆55Updated last month
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆57Updated 8 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆90Updated this week
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆59Updated 4 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆31Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago