Searching for Carriers of the Diffuse Interstellar Bands Across Disciplines, using Natural Language Processing

The explosion of scientific publications overloads researchers with information. This is even more dramatic for interdisciplinary studies, where several fields need to be explored. A tool to help researchers overcome this is Natural Language Processing (NLP): a machine-learning (ML) technique that allows scientists to automatically synthesize information from many articles. As a practical example, we have used NLP to conduct an interdisciplinary search for compounds that could be carriers for Diffuse Interstellar Bands (DIBs), a long-standing open question in astrophysics. We have trained a NLP model on a corpus of 1.5 million cross-domain articles in open access, and fine-tuned this model with a corpus of astrophysical publications about DIBs. Our analysis points us toward several molecules, studied primarily in biology, having transitions at the wavelengths of several DIBs and composed of abundant interstellar atoms. Several of these molecules contain chromophores, small molecular groups responsible for the molecule's colour, that could be promising candidate carriers. Identifying viable carriers demonstrates the value of using NLP to tackle open scientific questions, in an interdisciplinary manner.

Domain-adaptation of spherical embeddings

Domain adaptation of embedding models, updating a generic embedding to the language of a specific domain, is a proven technique for domains that have insufficient data to train an effective model from scratch. Chemistry publications is one such domain, where scientific jargon and overloaded terminology inhibit the performance of a general language model. The recent spherical embedding model (JoSE) proposed in arXiv:1911.01196 jointly learns word and document embeddings during training on the multi-dimensional unit sphere, which performs well for document classification and word correlation tasks. But, we show a non-convergence caused by global rotations during its training prevents it from domain adaptation. In this work, we develop methods to counter the global rotation of the embedding space and propose strategies to update words and documents during domain specific training. Two new document classification data-sets are collated from general and chemistry scientific journals to compare the proposed update training strategies with benchmark models. We show that our strategies are able to reduce the performance cost of domain adaptation to a level similar to Word2Vec.