Moving Beyond Spreadsheets: Rational Design of Materials Using Advanced Informatics and Machine Learning


Yuling An
Product Manager


In this webinar, Schrödinger’s Dr. Yuling An will demonstrate that machine learning, which often ignores the underlying physics, and physics-based modeling, which may require intensive computing resources, can naturally complement each other to create not only predictive models but also new materials with desired properties over an extensive design space. The growing urgency to digitize and make use of existing data, both from experiments and from simulations, through machine learning, also heightens the need of materials informatics platforms, which bring together automated computational workflows with data analysis and collaboration to make materials innovation more efficient and successful. Examples include recent progress in de novo OLED materials design and prediction of molecular volatility using Schrӧdinger’s materials informatics platform, LiveDesign.