Alternatives and similar repositories for atlas

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

• materials-data-facility / awesome-bayesian-optimization
  ☆41Updated last year
• aspuru-guzik-group / gryffin
  ☆57Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• ImperialCollegeLondon / webBO
  ☆11Updated last month
• qcscine / chemoton
  ☆54Updated last month
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 3 years ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆39Updated 4 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated this week
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆71Updated 2 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆31Updated 4 months ago
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆38Updated last week
• zhenpengyao / Supramolecular_VAE
  ☆34Updated 2 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆24Updated 2 months ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆90Updated 11 months ago
• aspuru-guzik-group / ChemOS
  ☆63Updated 3 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆12Updated 5 years ago
• BlauGroup / HiPRGen
  ☆27Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆44Updated last year
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆19Updated last year
• lamalab-org / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆41Updated 7 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• b-shields / auto-QChem
  Quantum mechanical descriptor generation
  ☆55Updated 5 years ago
• aspuru-guzik-group / Beyond-Molecular-Structure-ML-for-OPV-Materials-Devices
  ☆14Updated last year
• lamalab-org / llm-tutorial
  Tutorial on LLMs and agents
  ☆26Updated 2 months ago
• schwallergroup / chaos
  ☆19Updated last year