arXiv:2608.23646cs.AIcs.LG2026-08

用多模态大模型生成可语境感知的分子嵌入,提升药物发现效率。

MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models

论文配图:MolEmb: Multimodal Large Language Models Can Be Strong Molecular Embedding Models
图 1 · 摘自论文原文
  • 通过双向对比学习对齐分子结构与文本描述,实现语境化嵌入。
  • 在性质预测和跨模态检索任务上表现接近专用模型。
  • 适合需要动态调整分子表示的研究者,如药物筛选与逆向设计。

分子嵌入模型可作为计算化学与药物发现的基础架构,其可复用的向量表示支持性质预测、虚拟筛选与检索。现有分子编码器多为单一视角的专用模型,生成无条件向量且无语言接口。本文探讨多模态大语言模型(MLLM)是否可作为通用分子嵌入模型,基于分子特征与自然语言语境生成条件化嵌入。我们提出轻量级框架MolEmb,通过双向对比目标将分子图与文本描述对齐至共享嵌入空间。结果表明,该模型在分子性质预测任务上表现竞争力,并支持分子-文本跨模态检索。我们进一步构建了诊断性基准MolCAR,发现语境感知能力主要取决于训练数据的监督信号。研究显示,MLLM不仅是化学助手或生成工具,更是通用分子嵌入的可行且可扩展路径。

原文摘要 · Abstract (English)

Molecular embedding models can serve as foundational infrastructure for computational chemistry and drug discovery, where reusable vector representations support property prediction, virtual screening, and retrieval. Most molecular encoders are specialist models built around a single molecular view, producing unconditional vectors with no language interface for varying the representation. We ask whether multimodal large language models (MLLMs), which natively process images, text, and symbolic inputs, can instead serve as \emph{general molecular embedding models} that produce embeddings conditioned on both a molecular profile and a natural-language semantic context. We introduce \textbf{MolEmb}, a lightweight framework that adapts MLLMs by aligning molecular profiles with textual descriptions in a shared embedding space using a bidirectional contrastive objective. The resulting embedding model is competitive on molecular property prediction and supports cross-modal molecule--text retrieval in the same space. We further introduce \textbf{MolCAR}, a diagnostic benchmark for context-aware retrieval, and find that context-aware molecular embedding is primarily a data property of the supervision. These results suggest that MLLMs are not merely chemistry assistants or generators, but a viable and extensible route to general molecular embedding models.

分子嵌入多模态大模型药物发现语境表示

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