Leveraging new data sources is a key step in accelerating the pace of materials design and discovery. To complement the strides in synthesis planning driven by historical, experimental, and computed data, we present an automated method for connecting scientific literature to synthesis insights. Starting from natural language text, we apply word embeddings from language models, which are fed into a named entity recognition model, upon which a conditional variational autoencoder is trained to generate syntheses for arbitrary materials. We show the potential of this technique by predicting precursors for two perovskite materials, using only training data published over a decade prior to their first reported syntheses. We demonstrate that the model learns representations of materials corresponding to synthesis-related properties, and that the model's behavior complements existing thermodynamic knowledge. Finally, we apply the model to perform synthesizability screening for proposed novel perovskite compounds.

Materials science literature contains millions of materials synthesis procedures described in unstructured natural language text. Largescale analysis of these synthesis procedures would facilitate deeper scientific understanding of materials synthesis and enable automated synthesis planning. Such analysis requires extracting structured representations of synthesis procedures from the raw text as a first step. To facilitate the training and evaluation of synthesis extraction models, we introduce a dataset of 230 synthesis procedures annotated by domain experts with labeled graphs that express the semantics of the synthesis sentences. The nodes in this graph are synthesis operations and their typed arguments, and labeled edges specify relations between the nodes. We describe this new resource in detail and highlight some specific challenges to annotating scientific text with shallow semantic structure. We make the corpus available to the community to promote further research and development of scientific information extraction systems.

The official voting records of United States congresspeople are preserved as roll call votes. Prediction of voting behavior of politicians for whom no voting record exists, such as individuals running for office, is important for forecasting key political decisions. Prior work has relied on past votes cast to predict future votes, and thus fails to predict voting patterns for politicians without voting records. We address this by augmenting a prior state of the art model with multiple sources of external knowledge so as to enable prediction on unseen politicians. The sources of knowledge we use are news text and Freebase, a manually curated knowledge base. We propose augmentations based on unigram features for news text, and a knowledge base embedding method followed by a neural network composition for relations from Freebase. Empirical evaluation of these approaches indicate that the proposed models outperform the prior system for politicians with complete historical voting records by 1.0% point of accuracy (8.7% error reduction) and for politicians without voting records by 33.4% points of accuracy (66.7% error reduction). We also show that the knowledge base augmented approach outperforms the news text augmented approach by 4.2% points of accuracy.

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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.

Material science synthesis procedures are a promising domain for scientific NLP, as proper modeling of these recipes could provide insight into new ways of creating materials. However, a fundamental challenge in building information extraction models for material science synthesis procedures is getting accurate labels for the materials, operations, and other entities of those procedures. We present a new corpus of entity mention annotations over 595 Material Science synthesis procedural texts (157,488 tokens), which greatly expands the training data available for the Named Entity Recognition task. We outline a new label inventory designed to provide consistent annotations and a new annotation approach intended to maximize the consistency and annotation speed of domain experts. Inter-annotator agreement studies and baseline models trained upon the data suggest that the corpus provides high-quality annotations of these mention types. This corpus helps lay a foundation for future high-quality modeling of synthesis procedures.

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