Accelerated Science

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This page is part of the Climate Change AI Wiki, which aims provide resources at the intersection of climate change and machine learning.

Machine learning can help accelerate materials science across a variety of climate change applications by learning patterns in experimental or operational data in order to guide future experiments/operations. Examples include:

• The design of solar fuels, i.e., synthetic fuels produced from sunlight or solar heat.
• The design or characterization of battery conducting fluids.
• The design of alternatives to cement.
• The design of better CO₂ sorbents.

Background Readings

• "Machine learning for molecular and materials science" (2018): A summary of "recent progress in machine learning for the chemical sciences" and proposed future directions for machine learning's use in the "design, synthesis, characterization and application of molecules and materials."
• "Materials discovery and design using machine learning" (2017): A review of machine learning for materials science.

Data

• The Materials Project: "[C]omputed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials." Available here.
• Inorganic Crystal Structure Database: "[T]he world's largest database for completely identified inorganic crystal structures." Available here.
• SciFinder: Chemical and materials science database (paid), available here.
• "Concrete Compressive Strength": Dataset of concrete compressive strength available here via the UCI Machine Learning Repository.
• Open Catalyst Project: Dataset of 1.2 million molecular relaxations with results from over 250 million DFT calculations, aimed towards the discovery of new catalysts for use in renewable energy storage. Available here.