SR-LLM: Rethinking the Structured Representation in Large Language Model

Structured representations, exemplified by Abstract Meaning Representation (AMR), have long been pivotal in computational linguistics. However, their role remains ambiguous in the Large Language Models (LLMs) era. Initial attempts to integrate structured representation into LLMs via a zero-shot setting yielded inferior performance. We hypothesize that such a decline stems from the structure information being passed into LLMs in a code format unfamiliar to LLMs' training corpora. Consequently, we propose SR-LLM, an innovative framework with two settings to explore a superior way of integrating structured representation with LLMs from training-free and training-dependent perspectives. The former integrates structural information through natural language descriptions in LLM prompts, whereas its counterpart augments the model's inference capability through fine-tuning on linguistically described structured representations. Performance improvements were observed in widely downstream datasets, with particularly notable gains of 3.17% and 12.38% in PAWS. To the best of our knowledge, this work represents the pioneering demonstration that leveraging structural representations can substantially enhance LLMs' inference capability. We hope that our work sheds light and encourages future research to enhance the reasoning and interoperability of LLMs by structure data.

LangCell: Language-Cell Pre-training for Cell Identity Understanding

Cell identity encompasses various semantic aspects of a cell, including cell type, pathway information, disease information, and more, which are essential for biologists to gain insights into its biological characteristics. Understanding cell identity from the transcriptomic data, such as annotating cell types, have become an important task in bioinformatics. As these semantic aspects are determined by human experts, it is impossible for AI models to effectively carry out cell identity understanding tasks without the supervision signals provided by single-cell and label pairs. The single-cell pre-trained language models (PLMs) currently used for this task are trained only on a single modality, transcriptomics data, lack an understanding of cell identity knowledge. As a result, they have to be fine-tuned for downstream tasks and struggle when lacking labeled data with the desired semantic labels. To address this issue, we propose an innovative solution by constructing a unified representation of single-cell data and natural language during the pre-training phase, allowing the model to directly incorporate insights related to cell identity. More specifically, we introduce \textbf{LangCell}, the first \textbf{Lang}uage-\textbf{Cell} pre-training framework. LangCell utilizes texts enriched with cell identity information to gain a profound comprehension of cross-modal knowledge. Results from experiments conducted on different benchmarks show that LangCell is the only single-cell PLM that can work effectively in zero-shot cell identity understanding scenarios, and also significantly outperforms existing models in few-shot and fine-tuning cell identity understanding scenarios.

Empowering AI drug discovery with explicit and implicit knowledge

Motivation: Recently, research on independently utilizing either explicit knowledge from knowledge graphs or implicit knowledge from biomedical literature for AI drug discovery has been growing rapidly. These approaches have greatly improved the prediction accuracy of AI models on multiple downstream tasks. However, integrating explicit and implicit knowledge independently hinders their understanding of molecules. Results: We propose DeepEIK, a unified deep learning framework that incorporates both explicit and implicit knowledge for AI drug discovery. We adopt feature fusion to process the multi-modal inputs, and leverage the attention mechanism to denoise the text information. Experiments show that DeepEIK significantly outperforms state-of-the-art methods on crucial tasks in AI drug discovery including drug-target interaction prediction, drug property prediction and protein-protein interaction prediction. Further studies show that benefiting from explicit and implicit knowledge, our framework achieves a deeper understanding of molecules and shows promising potential in facilitating drug discovery applications.