Alternatives and similar repositories for phoenics

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

• aspuru-guzik-group / gryffin
  ☆57Updated 2 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆85Updated 5 months ago
• isayev / COMP6
  COMP6 Benchmark dataset for ML potentials
  ☆39Updated 6 years ago
• aspuru-guzik-group / ChemOS
  ☆62Updated 2 years ago
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆111Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆50Updated this week
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆36Updated 4 months ago
• stefanch / sGDML
  sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model
  ☆147Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆117Updated 2 years ago
• muammar / ml4chem
  ML4Chem: Machine Learning for Chemistry and Materials
  ☆95Updated 5 months ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆53Updated 4 years ago
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆63Updated 5 years ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆64Updated 5 years ago
• samplchallenges / SAMPL7
  Challenge details, inputs, and results for the SAMPL7 series of challenges
  ☆46Updated 3 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆78Updated last month
• connorcoley / ochem_predict_nn
  ☆114Updated 7 years ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆97Updated 2 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• ericchansen / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆22Updated 2 years ago
• qcscine / chemoton
  ☆46Updated 8 months ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆72Updated 3 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 2 years ago
• sustainable-processes / summit
  Optimising chemical reactions using machine learning
  ☆128Updated 8 months ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated last month
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆80Updated 2 years ago
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆35Updated 2 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆77Updated 4 years ago