用预训练模型的隐空间直接做主动学习信号,省去复杂设计
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs

- 从预训练MACE模型隐空间提取两种新采集信号
- 数据量减少38%(能量误差)和28%(力误差)
- 适合需要高效训练反应性势能模型的研究者
训练用于反应性化学的机器学习原子间势(MLIPs)常受限于量子化学标签成本高及过渡态构型稀缺。主动学习(AL)可缓解此问题,但其效果依赖采集规则。我们探究预训练MLIP的隐空间是否已包含有效采集所需信息,从而无需额外不确定性头、贝叶斯训练、微调或委员会集成。提出两种直接源自预训练MACE势的采集信号:有限宽度神经正切核(NTK)与基于隐藏特征的激活核。在反应性化学基准上,两类核均持续优于固定描述符基线、委员会分歧和随机采集,平均降低38%数据量(能量误差)和28%(力误差)。进一步表明,预训练模型构建的相似性空间保留化学结构意义,并提供比随机初始化或固定描述符基核更可靠的残差不确定性估计。结果表明,预训练使隐空间几何与模型误差对齐,为反应性MLIP微调提供实用且充分的采集信号。
原文摘要 · Abstract (English)
Training machine learning interatomic potentials (MLIPs) for reactive chemistry is often bottlenecked by the high cost of quantum chemical labels and the scarcity of transition state configurations in candidate pools. Active learning (AL) can mitigate these costs, but its effectiveness hinges on the acquisition rule. We investigate whether the latent space of a pretrained MLIP already contains the information necessary for effective acquisition, eliminating the need for auxiliary uncertainty heads, Bayesian training and fine-tuning, or committee ensembles. We introduce two acquisition signals derived directly from a pretrained MACE potential: a finite-width neural tangent kernel (NTK) and an activation kernel built from hidden latent space features. On reactive-chemistry benchmarks, both kernels consistently outperform fixed-descriptor baselines, committee disagreement, and random acquisition, reducing the data required to reach performance targets by an average of 38% for energy error and 28% for force error. We further show that the pretrained model induces similarity spaces that preserve chemically meaningful structure and provide more reliable residual uncertainty estimates than randomly initialised or fixed-descriptor-based kernels. Our results suggest that pretraining aligns latent-space geometry with model error, yielding a practical and sufficient acquisition signal for reactive MLIP fine-tuning.
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