$\textit{L+M-24}$: Building a Dataset for Language + Molecules @ ACL 2024

Language-molecule models have emerged as an exciting direction for molecular discovery and understanding. However, training these models is challenging due to the scarcity of molecule-language pair datasets. At this point, datasets have been released which are 1) small and scraped from existing databases, 2) large but noisy and constructed by performing entity linking on the scientific literature, and 3) built by converting property prediction datasets to natural language using templates. In this document, we detail the $\textit{L+M-24}$ dataset, which has been created for the Language + Molecules Workshop shared task at ACL 2024. In particular, $\textit{L+M-24}$ is designed to focus on three key benefits of natural language in molecule design: compositionality, functionality, and abstraction.

Chem-FINESE: Validating Fine-Grained Few-shot Entity Extraction through Text Reconstruction

Fine-grained few-shot entity extraction in the chemical domain faces two unique challenges. First, compared with entity extraction tasks in the general domain, sentences from chemical papers usually contain more entities. Moreover, entity extraction models usually have difficulty extracting entities of long-tailed types. In this paper, we propose Chem-FINESE, a novel sequence-to-sequence (seq2seq) based few-shot entity extraction approach, to address these two challenges. Our Chem-FINESE has two components: a seq2seq entity extractor to extract named entities from the input sentence and a seq2seq self-validation module to reconstruct the original input sentence from extracted entities. Inspired by the fact that a good entity extraction system needs to extract entities faithfully, our new self-validation module leverages entity extraction results to reconstruct the original input sentence. Besides, we design a new contrastive loss to reduce excessive copying during the extraction process. Finally, we release ChemNER+, a new fine-grained chemical entity extraction dataset that is annotated by domain experts with the ChemNER schema. Experiments in few-shot settings with both ChemNER+ and CHEMET datasets show that our newly proposed framework has contributed up to 8.26% and 6.84% absolute F1-score gains respectively.

Name Tagging Under Domain Shift via Metric Learning for Life Sciences

Name tagging is a key component of Information Extraction (IE), particularly in scientific domains such as biomedicine and chemistry, where large language models (LLMs), e.g., ChatGPT, fall short. We investigate the applicability of transfer learning for enhancing a name tagging model trained in the biomedical domain (the source domain) to be used in the chemical domain (the target domain). A common practice for training such a model in a few-shot learning setting is to pretrain the model on the labeled source data, and then, to finetune it on a hand-full of labeled target examples. In our experiments we observed that such a model is prone to mis-labeling the source entities, which can often appear in the text, as the target entities. To alleviate this problem, we propose a model to transfer the knowledge from the source domain to the target domain, however, at the same time, to project the source entities and target entities into separate regions of the feature space. This diminishes the risk of mis-labeling the source entities as the target entities. Our model consists of two stages: 1) entity grouping in the source domain, which incorporates knowledge from annotated events to establish relations between entities, and 2) entity discrimination in the target domain, which relies on pseudo labeling and contrastive learning to enhance discrimination between the entities in the two domains. We carry out our extensive experiments across three source and three target datasets, and demonstrate that our method outperforms the baselines, in some scenarios by 5\% absolute value.

Learning to Generate Novel Scientific Directions with Contextualized Literature-based Discovery

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links). LBD also ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background knowledge and motivations that human scientists consider (e.g., to find a drug candidate without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a new modeling framework using retrieval of ``inspirations'' from a heterogeneous network of citations and knowledge graph relations, and create a new dataset derived from papers. In automated and human evaluations, our models improve over baselines, including powerful large language models (LLMs), but also reveal challenges on the road to building machines that generate new scientific knowledge.

Multimedia Generative Script Learning for Task Planning

Goal-oriented generative script learning aims to generate subsequent steps based on a goal, which is an essential task to assist robots in performing stereotypical activities of daily life. We show that the performance of this task can be improved if historical states are not just captured by the linguistic instructions given to people, but are augmented with the additional information provided by accompanying images. Therefore, we propose a new task, Multimedia Generative Script Learning, to generate subsequent steps by tracking historical states in both text and vision modalities, as well as presenting the first benchmark containing 2,338 tasks and 31,496 steps with descriptive images. We aim to generate scripts that are visual-state trackable, inductive for unseen tasks, and diverse in their individual steps. We propose to encode visual state changes through a multimedia selective encoder, transferring knowledge from previously observed tasks using a retrieval-augmented decoder, and presenting the distinct information at each step by optimizing a diversity-oriented contrastive learning objective. We define metrics to evaluate both generation quality and inductive quality. Experiment results demonstrate that our approach significantly outperforms strong baselines.

Stage-wise Fine-tuning for Graph-to-Text Generation

Graph-to-text generation has benefited from pre-trained language models (PLMs) in achieving better performance than structured graph encoders. However, they fail to fully utilize the structure information of the input graph. In this paper, we aim to further improve the performance of the pre-trained language model by proposing a structured graph-to-text model with a two-step fine-tuning mechanism which first fine-tunes the model on Wikipedia before adapting to the graph-to-text generation. In addition to using the traditional token and position embeddings to encode the knowledge graph (KG), we propose a novel tree-level embedding method to capture the inter-dependency structures of the input graph. This new approach has significantly improved the performance of all text generation metrics for the English WebNLG 2017 dataset.

ReviewRobot: Explainable Paper Review Generation based on Knowledge Synthesis

To assist human review process, we build a novel ReviewRobot to automatically assign a review score and write comments for multiple categories. A good review needs to be knowledgeable, namely that the comments should be constructive and informative to help improve the paper; and explainable by providing detailed evidence. ReviewRobot achieves these goals via three steps: (1) We perform domain-specific Information Extraction to construct a knowledge graph (KG) from the target paper under review, a related work KG from the papers cited by the target paper, and a background KG from a large collection of previous papers in the domain. (2) By comparing these three KGs we predict a review score and detailed structured knowledge as evidence for each review category. (3) We carefully select and generalize human review sentences into templates, and apply these templates to transform the review scores and evidence into natural language comments. Experimental results show that our review score predictor reaches 71.4-100% accuracy. Human assessment by domain experts shows that 41.7%-70.5% of the comments generated by ReviewRobot are valid and constructive, and better than human-written ones 20% of the time. Thus, ReviewRobot can serve as an assistant for paper reviewers, program chairs and authors.

A Survey of Knowledge-Enhanced Text Generation

The goal of text generation is to make machines express in human language. It is one of the most important yet challenging tasks in natural language processing (NLP). Since 2014, various neural encoder-decoder models pioneered by Seq2Seq have been proposed to achieve the goal by learning to map input text to output text. However, the input text alone often provides limited knowledge to generate the desired output, so the performance of text generation is still far from satisfaction in many real-world scenarios. To address this issue, researchers have considered incorporating various forms of knowledge beyond the input text into the generation models. This research direction is known as knowledge-enhanced text generation. In this survey, we present a comprehensive review of the research on knowledge enhanced text generation over the past five years. The main content includes two parts: (i) general methods and architectures for integrating knowledge into text generation; (ii) specific techniques and applications according to different forms of knowledge data. This survey can have broad audiences, researchers and practitioners, in academia and industry.

COVID-19 Literature Knowledge Graph Construction and Drug Repurposing Report Generation

To combat COVID-19, clinicians and scientists all need to digest the vast amount of relevant biomedical knowledge in literature to understand the disease mechanism and the related biological functions. We have developed a novel and comprehensive knowledge discovery framework, COVID-KG, which leverages novel semantic representation and external ontologies to represent text and images in the input literature data, and then performs various extraction components to extract fine-grained multimedia knowledge elements (entities, relations and events). We then exploit the constructed multimedia KGs for question answering and report generation, using drug repurposing as a case study. Our framework also provides detailed contextual sentences, subfigures and knowledge subgraphs as evidence. All of the data, KGs, resources, and shared services are publicly available.