arXiv:2603.02215cs.LGcs.AI2026-03

用小模型实现化学反应预测,靠的是教模型理解化学常识和拓扑逻辑。

RxnNano:Training Compact LLMs for Chemical Reaction and Retrosynthesis Prediction via Hierarchical Curriculum Learning

  • 分阶段训练模型,从语法到语义逐步建立化学直觉
  • 0.5B参数模型在基准测试中比7B以上大模型高23.5%准确率
  • 适合需要轻量高效化学推理的药物研发与合成规划场景

化学反应预测对加速药物发现与合成规划至关重要。尽管数据驱动模型取得进展,但现有方法过度依赖参数量和数据规模,部分方法通过评估技巧绕过反应表示的根本挑战,未能捕捉反应常识与原子映射拓扑逻辑。本文认为核心在于将此类知识注入模型。为此提出统一框架,通过三项关键创新:(1) 隐式化学一致性目标,将反应建模为连续化学流形上的运动,保证可逆与物理合理性;(2) 分层认知课程,分阶段训练模型,从语法掌握到语义推理,构建稳健的化学直觉;(3) 原子映射置换不变性(AMPI),强制模型学习关系拓扑不变性并平衡多任务学习;(4) 结构化计划推理提升性能。所提出的紧凑模型RxnNano(0.5B参数)显著优于参数量十倍更大的微调大模型(>7B)及所有领域基线,在无测试时增强的严格基准上实现23.5%的Top-1准确率提升。

原文摘要 · Abstract (English)

Chemical reaction prediction is pivotal for accelerating drug discovery and synthesis planning. Despite advances in data-driven models, current approaches are hindered by an overemphasis on parameter and dataset scaling. Some methods coupled with evaluation techniques that bypass fundamental challenges in reaction representation and fail to capture deep chemical intuition like reaction common sense and {topological atom mapping logic}. We argue that the core challenge lies in instilling these knowledge into the models. To this end, we propose a unified framework that prioritizes chemical understanding over scale through three key innovations: (1) a {Latent Chemical Consistency} objective that models reactions as movements on a continuous chemical manifold, ensuring reversible and physically plausible transformations; (2) a {Hierarchical Cognitive Curriculum} that trains the model through progressive stages, from syntax mastery to semantic reasoning, building robust chemical intuition; (3) {Atom-Map Permutation Invariance (AMPI)}, which force the model to learn invariant relational topology and balance multi-task learning. (4)and structured plan-based reasoning to improve the performance of the LLMs. Our compact {0.5B-parameter model}, \textbf{RxnNano} significantly outperforms fine-tuned LLMs ten times larger (>7B) and all the domain baselines, achieving a 23.5\% Top-1 accuracy improvement on rigorous benchmarks without test-time augmentation. https://github.com/rlisml/RxnNano.

化学AI小模型反应预测课程学习

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