Alternatives and similar repositories for gemini:

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

• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated last year
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated last month
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆16Updated last year
• schwallergroup / chaos
  ☆18Updated 8 months ago
• aspuru-guzik-group / atlas
  A brain for self-driving laboratories
  ☆36Updated 3 months ago
• aspuru-guzik-group / golem
  Golem: an algorithm for robust experiment and process optimization
  ☆17Updated 4 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆21Updated 2 years ago
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆11Updated last year
• rileyhickman / atlas
  Bayesian optimization for chemistry
  ☆16Updated last year
• PinwenGuan / JAX-TherMo
  A demo code for implementation of differentiable thermodynamic modeling in JAX.
  ☆10Updated 3 years ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆17Updated last month
• rynmurdock / domain_knowledge
  Code for the paper 'Is domain knowledge necessary for machine learning material properties?'
  ☆8Updated 4 years ago
• ClancyLab / NCM2018
  ☆18Updated 4 years ago
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• materials-data-facility / llm-hackathon
  ☆9Updated last year
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated 11 months ago
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated 3 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆39Updated last year
• RodrigoAVargasHdz / huxel
  Huxel: Huckel model + JAX (parameter optimization)
  ☆10Updated 2 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated 10 months ago
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆16Updated 2 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• jpfolch / MFBoom
  ☆10Updated 2 years ago
• tsudalab / PDC
  Efficient phase diagram construction based on uncertainty sampling
  ☆14Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆43Updated this week
• jmanson377 / MVMOO
  Mixed Variable Multi-Objective Optimisation
  ☆19Updated 3 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 3 weeks ago