A Language-Based Recommendation System for Material Discovery

Abstract

Data-driven approaches for material discovery have been accelerated by emerging efforts in machine learning. We introduce a material discovery framework that uses natural language embeddings derived from pretrained language models as generalized representations of inorganic materials. The discovery framework consists of a joint scheme that first recalls relevant candidates, and next ranks the candidates based on multiple target properties. Leveraging the contextual knowledge encoded in language representations, the discovery framework enables both representational similarity analysis for candidate generation, and multi-task learning to share information across related properties for ranking. Our language-based framework provides a generalized means of embedding structure for effective material recommendation, which is task-agnostic and can be applied to various material systems.