Alternatives and similar repositories for atlas

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

• aspuru-guzik-group / gryffin
  ☆58Updated 2 years ago
• materials-data-facility / awesome-bayesian-optimization
  ☆41Updated last year
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆88Updated 8 months ago
• ImperialCollegeLondon / webBO
  ☆10Updated 4 months ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• schwallergroup / chaos
  ☆18Updated last year
• aspuru-guzik-group / ChemOS
  ☆63Updated 3 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• qcscine / chemoton
  ☆50Updated 11 months ago
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆40Updated 4 months ago
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆17Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• Quantum-Accelerators / template
  A template for Python packages. Developed by the @quantum-accelerators
  ☆62Updated this week
• aspuru-guzik-group / golem
  Golem: an algorithm for robust experiment and process optimization
  ☆18Updated 4 years ago
• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated 2 years ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆24Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 4 years ago
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 4 years ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆64Updated this week
• NREL / m2p
  ☆31Updated 3 weeks ago
• sgbaird / honegumi
  Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.
  ☆57Updated 2 weeks ago
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆36Updated last year
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆18Updated 3 years ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 10 months ago
• whitead / synspace
  Synthesis generative model
  ☆47Updated 3 months ago
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆12Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year