arXiv:2411.00871cs.LGcs.AI2024-11NeurIPS被引 31

用大模型理解分子图,生成描述、预测性质和命名。

LLaMo: Large Language Model-based Molecular Graph Assistant

  • 用多层图投影器将分子图转换为语言模型能理解的符号。
  • 在多种任务上表现优于现有方法,如生成分子描述和预测属性。
  • 适合药物研发和化学智能领域研究者使用。

大型语言模型(LLMs)在指令微调后展现出出色的泛化和指令遵循能力,推动了大型视觉-语言模型(LVLMs)的发展。然而,这类模型在分子领域的应用仍待探索。为此,我们提出 LLaMo:一种端到端训练的大分子图-语言模型。为弥合语言与图结构模态间的差异,我们设计了多级图投影器,通过交叉注意力机制抽象每层图神经网络(GNN)输出及基序表示,将图特征转化为图标记。同时,我们引入机器生成的分子图指令数据,对大分子图-语言模型进行指令微调,以实现通用分子与语言理解。大量实验表明,LLaMo 在分子描述生成、性质预测和 IUPAC 命名等多样化任务中均取得最佳性能。LLaMo 的代码已开源:https://github.com/mlvlab/LLaMo。

原文摘要 · Abstract (English)

Large Language Models (LLMs) have demonstrated remarkable generalization and instruction-following capabilities with instruction tuning. The advancements in LLMs and instruction tuning have led to the development of Large Vision-Language Models (LVLMs). However, the competency of the LLMs and instruction tuning have been less explored in the molecular domain. Thus, we propose LLaMo: Large Language Model-based Molecular graph assistant, which is an end-to-end trained large molecular graph-language model. To bridge the discrepancy between the language and graph modalities, we present the multi-level graph projector that transforms graph representations into graph tokens by abstracting the output representations of each GNN layer and motif representations with the cross-attention mechanism. We also introduce machine-generated molecular graph instruction data to instruction-tune the large molecular graph-language model for general-purpose molecule and language understanding. Our extensive experiments demonstrate that LLaMo shows the best performance on diverse tasks, such as molecular description generation, property prediction, and IUPAC name prediction. The code of LLaMo is available at https://github.com/mlvlab/LLaMo.

分子图大模型生成化学智能

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。