Automatically Extracting Action Graphs from Materials Science Synthesis Procedures

TL;DR

This paper introduces a system to automatically extract structured, linked procedural information from scientific articles on inorganic material synthesis, enabling automated synthesis planning similar to organic chemistry.

Contribution

It presents the first methods for extracting structured synthesis procedures from inorganic materials science texts, including unsupervised and supervised models evaluated on expert-annotated data.

Findings

Unsupervised approaches outperform heuristic baselines.

Supervised models effectively extract scientific entities.

Insights into data characteristics guide future research.

Abstract

Computational synthesis planning approaches have achieved recent success in organic chemistry, where tabulated synthesis procedures are readily available for supervised learning. The syntheses of inorganic materials, however, exist primarily as natural language narratives contained within scientific journal articles. This synthesis information must first be extracted from the text in order to enable analogous synthesis planning methods for inorganic materials. In this work, we present a system for automatically extracting structured representations of synthesis procedures from the texts of materials science journal articles that describe explicit, experimental syntheses of inorganic compounds. We define the structured representation as a set of linked events made up of extracted scientific entities and evaluate two unsupervised approaches for extracting these structures on expert-annotated articles: a strong heuristic baseline and a generative model of procedural text. We also evaluate a variety of supervised models for extracting scientific entities. Our results provide insight into the nature of the data and directions for further work in this exciting new area of research.