Taking Experimentation Digital: Materials Innovation using Atomistic Simulation and Machine Learning At-Scale

Our world is evolving rapidly, and with it comes a wide range of challenges, including the need for sustainable and energy-efficient solutions, advanced electronic devices, and durable, lightweight materials for transportation, aerospace, and construction. Traditional methods for materials discovery or selection are no longer viable for keeping pace with demands.

In this talk, we will introduce a modern approach to materials R&D using a digital chemistry platform for in silico analysis, optimization and discovery. The platform enables materials design at-scale across a wide range of applications, including organic electronics, catalysis, energy capture and storage, polymeric materials, consumer packaged goods, pharmaceutical formulation and delivery, and thin film processing.

By combining both physics-based modeling approaches (e.g. DFT, molecular dynamics, coarse-graining) and machine learning, researchers can easily incorporate in silico methods into their day-to-day workflows to expedite R&D timelines. Moreover, automated solutions enable scaling from simple molecular property predictions on a local device to high-throughput calculations on the cloud.

We will present real-world case studies that were performed by both experienced modelers as well as novice experimentalists who are new to digital chemistry approaches.