Integrating LLMs and Graph-Based Methods in Molecular and Biomedical Research

The recent advancements in the field of molecular and biomedical research are marked by a significant shift towards leveraging large language models (LLMs) and graph-based representations to enhance predictive capabilities and domain adaptation. A notable trend is the integration of LLMs with molecular data, which is being explored to improve tasks such as molecular property prediction, drug-drug interaction prediction, and molecular design. This integration is facilitated by novel techniques such as Schema Augmentation and hierarchical transformer architectures, which aim to bridge the gap between textual and molecular data, thereby enhancing the model's ability to generalize across different domains. Additionally, the use of graph-based methods, such as Graph Fourier Neural ODEs, is being extended to model complex molecular dynamics, offering a more comprehensive approach to understanding and predicting molecular behavior. Furthermore, the field is witnessing a move towards self-supervised learning and hierarchical representation for tasks like medication recommendation, which promises to improve the accuracy and interpretability of predictive models in healthcare. Notably, the development of specialized LLMs for chemistry, such as LLaMo, is demonstrating superior performance in generating molecular descriptions and predicting properties, underscoring the potential of domain-specific pre-training. These innovations collectively push the boundaries of what is possible in molecular and biomedical research, offering new avenues for more accurate and efficient drug discovery and healthcare solutions.

Sources

Schema Augmentation for Zero-Shot Domain Adaptation in Dialogue State Tracking

Improving Few-Shot Cross-Domain Named Entity Recognition by Instruction Tuning a Word-Embedding based Retrieval Augmented Large Language Model

Apriori_Goal algorithm for constructing association rules for a database with a given classification

MolCap-Arena: A Comprehensive Captioning Benchmark on Language-Enhanced Molecular Property Prediction

Hierarchical Transformer for Electrocardiogram Diagnosis

LLaMo: Large Language Model-based Molecular Graph Assistant

Customized Subgraph Selection and Encoding for Drug-drug Interaction Prediction

Graph Fourier Neural ODEs: Bridging Spatial and Temporal Multiscales in Molecular Dynamics

Investigating Large Language Models for Complex Word Identification in Multilingual and Multidomain Setups

GraphXForm: Graph transformer for computer-aided molecular design with application to extraction

Can Transformers Smell Like Humans?

Self-supervised Hierarchical Representation for Medication Recommendation

Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy

Exploring the Benefits of Domain-Pretraining of Generative Large Language Models for Chemistry

Exploring Hierarchical Molecular Graph Representation in Multimodal LLMs

Built with on top of