tilde-lab / awesome-materials-informatics

Curated list of known efforts in materials informatics, i.e. in modern materials science
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Add Computational Autonomy for Materials Discovery (CAMD) #36

Closed dwinston closed 3 years ago

dwinston commented 3 years ago

From the repo README:

CAMD provides a flexible software framework for sequential / Bayesian optimization type campaigns for materials discovery. Its key features include:

  • Agents: Decision making entities which select experiments to run from pre-determined candidate sets. Agents can combine machine learning with physical or chemical constructs, logic, heuristics, exploration-exploitation strategies and so on. CAMD comes with several generic and structure-discovery focused agents, which can be used by the users as templates to derive new ones.
  • Experiments: Entities responsible for carrying out the experiments requested by Agents and reporting back the results.
  • Analyzers: Post-processing procedures which frame experimental results in the context of candidate or seed datasets.
  • Campaigns: Loop construct which executes the sequence of hypothesize-experiment-analyze by the Agent, Experiment, and Analyzer, respectively, and facilitates the communication between these entities.
  • Simulations: Agent performance can be simulated using after-the-fact sampling of known existing data. This allows systematic design and tuning of agents before their deployment using actual Experiments.
blokhin commented 3 years ago

Received 👍