arXiv:2602.07075physics.chem-phcs.AI2026-02中稿 · ICML被引 5

让化学推理在连续向量空间中进行,比传统语言步骤更高效

LatentChem: From Textual CoT to Latent Thinking in Chemical Reasoning

  • 用连续潜变量替代文字推理链,实现化学逻辑的隐式计算
  • 在ChemCoTBench上胜过强基线59.88%,推理步数减少10.84倍
  • 适合需要高效化学推理的AI研究者和分子设计开发者

当前化学大模型主要依赖显式的思维链(CoT)解决复杂推理问题。然而,将非语言的隐式化学逻辑强行映射到离散自然语言中,造成根本性的“模态错配”,形成推理瓶颈。我们提出LatentChem,一种解耦化学逻辑与语言生成的推理接口,使模型通过连续思考向量和动态感知处理信息。研究发现一种关键涌现行为:自发内化,即在仅以任务成功为目标优化时,模型放弃冗长的文字推导,转而采用隐式的潜空间计算,表明连续流形是化学逻辑更本源的表达方式。该范式也证明为更优策略:在严格的ChemCoTBench上,LatentChem获得59.88%的非平局胜率,且在所有评测基准上平均减少10.84倍推理步数(5.96倍实际运行速度提升)。结果表明,化学推理更自然、高效地表现为连续潜动态而非离散语言轨迹。

原文摘要 · Abstract (English)

Current chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) to solve complex reasoning problems. However, forcing nonverbal tacit chemical logic into discrete natural language imposes a fundamental ``modality mismatch,'' creating an artificial bottleneck for reasoning. We introduce LatentChem, a reasoning interface that decouples chemical logic from linguistic generation, enabling the model to process information via continuous thought vectors and dynamic perception. Our investigation reveals a pivotal emergent behavior: spontaneous internalization, defined here as self-selected under outcome-only optimization. When optimized for task success, the model abandons verbose textual derivations in favor of implicit latent computation, suggesting that it identifies the continuous manifold as a more native substrate for chemical logic. This paradigm shift also proves to be a superior computational strategy: LatentChem achieves a 59.88\% non-tie win rate against the strong CoT baseline on the rigorous ChemCoTBench, while delivering a broad 10.84$\times$ average reduction in reasoning step overhead (5.96$\times$ wall-clock speedup) across all evaluated benchmarks. Our results provide empirical evidence that chemical reasoning is more naturally and effectively realized as continuous latent dynamics rather than discretized linguistic trajectories.

化学推理潜空间高效计算

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。