Data Science

Data generated within the Quantum Foundry is curated and leveraged via data science techniques to accelerate the development of new materials. Both Foundry personnel and network partners leverage data in materials design, characterization, and modeling activities.

MGI Model

• The model for materials discovery developed within the Materials Genome Initiative leverages the integration of experiment, computation, and theory to create a feedback loop that accelerates the development of new materials. Theoretical state prediction complemented by modeling potential materials and subsequently assessment by experiment form the basis of this loop, and it requires close collaboration between theorists, experimentalists, numerical modeling experts, and data scientists within the Foundry. The Quantum Foundry is utilizing this model to accelerate the development of new materials for quantum information science.

Machine Learning and Artificial Intelligence Approaches

• Machining learning techniques and artificial intelligence approaches are being leveraged to accelerate the development of new quantum materials. At present, the process of developing synthetic procedures for new materials is heavily reliant on expert experience and expertise. We are developing machine learning based tools that leverage both Foundry and community data to accelerate this process.

Harnessing Data

• The Quantum Foundry aspires to serve as a resource for both data sharing and innovations in data science to promote the development of new materials for quantum information. Foundry data are curated, classified, and then made available for data-driven materials studies. The Foundry will also partner with external resources (such as those developed through the MGI initiative) as well as external centers to create an ecosystem that promotes the development/prediction of new quantum materials. The QuantumDataHub is being created by the Foundry for the curation of data and will be converted into a community resource once established.

Foundry -- Pathways to Accelerated Discovery

• The Quantum Foundry’s approach to accelerated discovery is to harness data-driven techniques within an MGI approach to developing new materials. The premise of the Foundry’s approach is that delicate quantum states required for use in future quantum technologies require a targeted materials exploration informed by a tight coupling between theory, computation, and experiment. As one example, theoretical prediction of new quantum phenomena coupled to computational modeling of materials that possess the requisite symmetries/properties guide the rationale selection of which materials to develop. The experimental development of the material is then guided by data-driven techniques targeted at accelerating the time until a high-purity platform for assessing the predicted properties is realized.