arXiv:2504.06196cs.AIcs.CL2025-04被引 70

TxGemma是用于药物研发的高效通用大模型,能预测药效并解释机制。

TxGemma: Efficient and Agentic LLMs for Therapeutics

  • 基于Gemma-2微调,融合分子、蛋白等多源数据构建通用药物模型
  • 在66项任务中64项表现优于或相当,50项超越专用模型
  • 支持自然语言交互与智能体工作流,适合数据少的药物研发场景

药物研发成本高、失败率高。为此,我们提出TxGemma,一套高效通用的大语言模型,可预测治疗属性并支持交互式推理与可解释性。不同于专用模型,TxGemma整合多源信息,适用于药物研发全流程。该系列包含2B、9B、27B参数模型,基于Gemma-2在涵盖小分子、蛋白质、核酸、疾病和细胞系的综合数据集上微调。在66项药物研发任务中,其性能优于或相当于当前最优通用模型64项(其中45项更优),优于或相当于专用模型50项(其中26项更优)。在临床试验不良事件预测等下游任务上微调所需数据量低于基线LLM,适合数据有限场景。此外,其对话模型支持自然语言交互,提供基于分子结构的机制推理和科学讨论。进一步推出Agentic-Tx,基于Gemini 2.5的通用药物智能体系统,具备推理、执行、管理多样化工作流及获取外部知识的能力,在Humanity's Last Exam基准上相对o3-mini(high)提升52.3%(化学与生物),在GPQA(化学)上提升26.7%,在ChemBench-Preference和ChemBench-Mini上分别提升6.3%和2.4%。

原文摘要 · Abstract (English)

Therapeutic development is a costly and high-risk endeavor that is often plagued by high failure rates. To address this, we introduce TxGemma, a suite of efficient, generalist large language models (LLMs) capable of therapeutic property prediction as well as interactive reasoning and explainability. Unlike task-specific models, TxGemma synthesizes information from diverse sources, enabling broad application across the therapeutic development pipeline. The suite includes 2B, 9B, and 27B parameter models, fine-tuned from Gemma-2 on a comprehensive dataset of small molecules, proteins, nucleic acids, diseases, and cell lines. Across 66 therapeutic development tasks, TxGemma achieved superior or comparable performance to the state-of-the-art generalist model on 64 (superior on 45), and against state-of-the-art specialist models on 50 (superior on 26). Fine-tuning TxGemma models on therapeutic downstream tasks, such as clinical trial adverse event prediction, requires less training data than fine-tuning base LLMs, making TxGemma suitable for data-limited applications. Beyond these predictive capabilities, TxGemma features conversational models that bridge the gap between general LLMs and specialized property predictors. These allow scientists to interact in natural language, provide mechanistic reasoning for predictions based on molecular structure, and engage in scientific discussions. Building on this, we further introduce Agentic-Tx, a generalist therapeutic agentic system powered by Gemini 2.5 that reasons, acts, manages diverse workflows, and acquires external domain knowledge. Agentic-Tx surpasses prior leading models on the Humanity's Last Exam benchmark (Chemistry & Biology) with 52.3% relative improvement over o3-mini (high) and 26.7% over o3-mini (high) on GPQA (Chemistry) and excels with improvements of 6.3% (ChemBench-Preference) and 2.4% (ChemBench-Mini) over o3-mini (high).

药物研发大模型智能体可解释性

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