Benchmarking and Analyzing In-context Learning, Fine-tuning and Supervised Learning for Biomedical Knowledge Curation: a focused study on chemical entities of biological interest

Automated knowledge curation for biomedical ontologies is key to ensure that they remain comprehensive, high-quality and up-to-date. In the era of foundational language models, this study compares and analyzes three NLP paradigms for curation tasks: in-context learning (ICL), fine-tuning (FT), and supervised learning (ML). Using the Chemical Entities of Biological Interest (ChEBI) database as a model ontology, three curation tasks were devised. For ICL, three prompting strategies were employed with GPT-4, GPT-3.5, BioGPT. PubmedBERT was chosen for the FT paradigm. For ML, six embedding models were utilized for training Random Forest and Long-Short Term Memory models. Five setups were designed to assess ML and FT model performance across different data availability scenarios.Datasets for curation tasks included: task 1 (620,386), task 2 (611,430), and task 3 (617,381), maintaining a 50:50 positive versus negative ratio. For ICL models, GPT-4 achieved best accuracy scores of 0.916, 0.766 and 0.874 for tasks 1-3 respectively. In a direct comparison, ML (trained on ~260,000 triples) outperformed ICL in accuracy across all tasks. (accuracy differences: +.11, +.22 and +.17). Fine-tuned PubmedBERT performed similarly to leading ML models in tasks 1 & 2 (F1 differences: -.014 and +.002), but worse in task 3 (-.048). Simulations revealed performance declines in both ML and FT models with smaller and higher imbalanced training data. where ICL (particularly GPT-4) excelled in tasks 1 & 3. GPT-4 excelled in tasks 1 and 3 with less than 6,000 triples, surpassing ML/FT. ICL underperformed ML/FT in task 2.ICL-augmented foundation models can be good assistants for knowledge curation with correct prompting, however, not making ML and FT paradigms obsolete. The latter two require task-specific data to beat ICL. In such cases, ML relies on small pretrained embeddings, minimizing computational demands.

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.

Leveraging knowledge graphs to update scientific word embeddings using latent semantic imputation

The most interesting words in scientific texts will often be novel or rare. This presents a challenge for scientific word embedding models to determine quality embedding vectors for useful terms that are infrequent or newly emerging. We demonstrate how \gls{lsi} can address this problem by imputing embeddings for domain-specific words from up-to-date knowledge graphs while otherwise preserving the original word embedding model. We use the MeSH knowledge graph to impute embedding vectors for biomedical terminology without retraining and evaluate the resulting embedding model on a domain-specific word-pair similarity task. We show that LSI can produce reliable embedding vectors for rare and OOV terms in the biomedical domain.

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.