Related papers: Molecule Generation with Fragment Retrieval Augmen…
Molecule generation is a challenging open problem in cheminformatics. Currently, deep generative approaches addressing the challenge belong to two broad categories, differing in how molecules are represented. One approach encodes molecular…
Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such…
Retrieval-Augmented Generation (RAG) enhances Large Language Models (LLMs) by grounding responses in external knowledge during inference. However, conventiona RAG systems under-perform on structured tabular data, largely due to coarse…
Retrieval-Augmented Generation (RAG) systems commonly use chunking strategies for retrieval, which enhance large language models (LLMs) by enabling them to access external knowledge, ensuring that the retrieved information is up-to-date and…
Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging.…
Retrieval-augmented generation (RAG) has proven effective in integrating knowledge into large language models (LLMs). However, conventional RAGs struggle to capture complex relationships between pieces of knowledge, limiting their…
Graph-based retrieval-augmented generation (RAG) enriches large language models (LLMs) with external knowledge for long-context understanding and multi-hop reasoning, but existing methods face a granularity dilemma: fine-grained…
To mitigate the hallucination and knowledge deficiency in large language models (LLMs), Knowledge Graph (KG)-based Retrieval-Augmented Generation (RAG) has shown promising potential by utilizing KGs as external resource to enhance LLMs…
Retrieval-Augmented Generation (RAG) merges retrieval methods with deep learning advancements to address the static limitations of large language models (LLMs) by enabling the dynamic integration of up-to-date external information. This…
Retrieval-Augmented Generation (RAG) prevails in Large Language Models. It mainly consists of retrieval and generation. The retrieval modules (a.k.a. retrievers) aim to find useful information used to facilitate the generation modules…
Retrieval-augmented generation (RAG) systems have been shown to be effective in addressing many of the drawbacks of relying solely on the parametric memory of large language models. Recent work has demonstrated that RAG systems can be…
Multimodal Retrieval-Augmented Generation (MRAG) is widely adopted for Multimodal Large Language Models (MLLMs) with external evidence to reduce hallucinations. Despite its success, most existing MRAG frameworks treat retrieved evidence as…
Efficient question-answering (QA) over extensive scientific literature is essential for evidence-based engineering decision-making. Retrieval-augmented generation (RAG) is increasingly applied to question-answering over long academic…
Retrieval-Augmented Generation (RAG) systems critically depend on how external knowledge is segmented, structured, and retrieved. Most existing approaches either retrieve fixed-length text chunks, which fragments discourse context, or…
Feature generation can significantly enhance learning outcomes, particularly for tasks with limited data. An effective way to improve feature generation is to expand the current feature space using existing features and enriching the…
Retrieval-augmented generation (RAG) has emerged as a paradigm for grounding large language models in external knowledge, yet most existing RAG systems assume centralized knowledge access and ample computation. These assumptions break down…
Retrieval-Augmented Generation (RAG) has become a widely adopted paradigm for enhancing the reliability of large language models (LLMs). However, RAG systems are sensitive to retrieval strategies that rely on text chunking to construct…
Retrieval-augmented generation (RAG) methods can enhance the performance of LLMs by incorporating retrieved knowledge chunks into the generation process. In general, the retrieval and generation steps usually have different requirements for…
Retrieval-Augmented Generation (RAG) has emerged as a powerful paradigm for enhancing the capabilities of large language models. However, existing RAG evaluation predominantly focuses on text retrieval and relies on opaque, end-to-end…
Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. A molecular docking program - a physical simulation that estimates protein-small…