Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified language model of text and molecules pre-trained on SMILES (a sequence representation of molecules) wrapped by text. Briefly, we detect the molecule names in each sequence and replace them to the corresponding SMILES. In this way, the SMILES could leverage the information from surrounding text, and vice versa. The above wrapped sequences, text sequences from PubMed and SMILES sequences from PubChem are all fed into a language model for pre-training. Experimental results demonstrate that MolXPT outperforms strong baselines of molecular property prediction on MoleculeNet, performs comparably to the best model in text-molecule translation while using less than half of its parameters, and enables zero-shot molecular generation without finetuning.

Heterogeneous information network (HIN) is essential to study complicated networks containing multiple edge types and node types. Meta-path, a sequence of node types and edge types, is the core technique to embed HINs. Since manually curating meta-paths is time-consuming, there is a pressing need to develop automated meta-path generation approaches. Existing meta-path generation approaches cannot fully exploit the rich textual information in HINs, such as node names and edge type names. To address this problem, we propose MetaFill, a text-infilling-based approach for meta-path generation. The key idea of MetaFill is to formulate meta-path identification problem as a word sequence infilling problem, which can be advanced by pretrained language models (PLMs). We observed the superior performance of MetaFill against existing meta-path generation methods and graph embedding methods that do not leverage meta-paths in both link prediction and node classification on two real-world HIN datasets. We further demonstrated how MetaFill can accurately classify edges in the zero-shot setting, where existing approaches cannot generate any meta-paths. MetaFill exploits PLMs to generate meta-paths for graph embedding, opening up new avenues for language model applications in graph analysis.

Biomedical pathways have been extensively used to characterize the mechanism of complex diseases. One essential step in biomedical pathway analysis is to curate the description of a pathway based on its graph structure and node features. Neural text generation could be a plausible technique to circumvent the tedious manual curation. In this paper, we propose a new dataset Pathway2Text, which contains 2,367 pairs of biomedical pathways and textual descriptions. All pathway graphs are experimentally derived or manually curated. All textual descriptions are written by domain experts. We form this problem as a Graph2Text task and propose a novel graph-based text generation approach kNN-Graph2Text, which explicitly exploited descriptions of similar graphs to generate new descriptions. We observed substantial improvement of our method on both Graph2Text and the reverse task of Text2Graph. We further illustrated how our dataset can be used as a novel benchmark for biomedical named entity recognition. Collectively, we envision our method will become an important benchmark for evaluating Graph2Text methods and advance biomedical research for complex diseases.

Precisely defining the terminology is the first step in scientific communication. Developing neural text generation models for definition generation can circumvent the labor-intensity curation, further accelerating scientific discovery. Unfortunately, the lack of large-scale terminology definition dataset hinders the process toward definition generation. In this paper, we present a large-scale terminology definition dataset Graphine covering 2,010,648 terminology definition pairs, spanning 227 biomedical subdisciplines. Terminologies in each subdiscipline further form a directed acyclic graph, opening up new avenues for developing graph-aware text generation models. We then proposed a novel graph-aware definition generation model Graphex that integrates transformer with graph neural network. Our model outperforms existing text generation models by exploiting the graph structure of terminologies. We further demonstrated how Graphine can be used to evaluate pretrained language models, compare graph representation learning methods and predict sentence granularity. We envision Graphine to be a unique resource for definition generation and many other NLP tasks in biomedicine.

Training the generative models with minimal corpus is one of the critical challenges for building open-domain dialogue systems. Existing methods tend to use the meta-learning framework which pre-trains the parameters on all non-target tasks then fine-tunes on the target task. However, fine-tuning distinguishes tasks from the parameter perspective but ignores the model-structure perspective, resulting in similar dialogue models for different tasks. In this paper, we propose an algorithm that can customize a unique dialogue model for each task in the few-shot setting. In our approach, each dialogue model consists of a shared module, a gating module, and a private module. The first two modules are shared among all the tasks, while the third one will differentiate into different network structures to better capture the characteristics of the corresponding task. The extensive experiments on two datasets show that our method outperforms all the baselines in terms of task consistency, response quality, and diversity.