AI for Accelerated Materials Design (AI4Mat)

Santiago Miret · Marta Skreta · Zamyla Morgan-Chan · Benjamin Sanchez-Lengeling · Shyue Ping Ong · Alan Aspuru-Guzik



Self-Driving Materials Laboratories have greatly advanced the automation of material design and discovery. They require the integration of diverse fields and consist of three primary components, which intersect with many AI-related research topics:

- AI-Guided Design. This component intersects heavily with algorithmic research at NeurIPS, including (but not limited to) various topic areas such as: Reinforcement Learning and data-driven modeling of physical phenomena using Neural Networks (e.g. Graph Neural Networks and Machine Learning For Physics).

- Automated Chemical Synthesis. This component intersects significantly with robotics research represented at NeurIPS, and includes several parts of real-world robotic systems such as: managing control systems (e.g. Reinforcement Learning) and different sensor modalities (e.g. Computer Vision), as well as predictive models for various phenomena (e.g. Data-Based Prediction of Chemical Reactions).

- Automated Material Characterization. This component intersects heavily with a diverse set of supervised learning techniques that are well-represented at NeurIPS such as: computer vision for microscopy images and automated machine learning based analysis of data generated from different kinds of instruments (e.g. X-Ray based diffraction data for determining material structure).

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