NEC Laboratories Advances Material Design with AI-based MateriAI Platform

The platform’s large language model is trained on a vast number of resources to collect and link material knowledge, critical design information and processes – greatly enriching the information used for new material design.

Standard analytical computational approaches, even when using high-performance computing, are inadequate to handle the complexity of bio-material structures. However, improvements in how MateriAI processes complex information enables the platform to run on CPU- and GPU-based computer systems designed for standard computational workloads.

Says Funaya: “Many organic polymers have long, intertwined polymer chains, which makes calculating their potential interaction with other polymers difficult. A vast amount of supporting information about the manufacturing processes must also be considered. For example, when developing new types of rubber, the relationship between polymer chains, fillers and additives in rubber mixtures – and the cross-linking of rubber materials – all need to be understood.”

Based on its large language model, MateriAI integrates these layers of complexity and uses physics-informed machine learning to provide insights into the creation of new materials. This approach eliminates the need for a complex natural language processing pipeline.

Using the platform’s intuitive user interface, users enter the mechanical, temperature and electrical properties of the polymer they would like to develop, including any conditions for its manufacturing methods. Candidate molecules are displayed visually, and conditions can be updated on the fly. Changes to models are displayed in real time.