用不确定性感知切换机制,让机器人化学家更安全地执行高风险实验
SAFE-CHEM: Uncertainty-Aware Policy Switching for Robust Robotic Chemistry

- 通过多个神经网络策略的预测方差,实时评估决策不确定性
- 当不确定性超限自动切换到规则控制,使任务成功率提升且事故减少
- 无需额外训练即可在真实机械臂上直接运行,适合高危实验场景
自主机器人在化学实验室中的应用正加速实验流程,并为人工智能驱动的科学发现提供基础数据。然而,在早期材料化学等高风险领域,安全性仍是主要障碍。基于学习的策略常无法区分安全与危险操作,导致过度自信外推并引发灾难性失败。为此,我们提出 SAFE-CHEM,一种面向鲁棒学习型机器人化学家的不确定性感知框架。该方法利用基于循环神经网络的模仿学习策略集成,通过动作预测方差在线量化认知不确定性;再结合核密度估计建模该方差的成功条件分布,构建混合控制架构:当不确定性超过校准的安全阈值时,自动切换至确定性规则备份控制器。我们在三项基础实验室操作任务中评估了 SAFE-CHEM,结果表明该混合策略在提升整体任务成功率的同时显著减少关键安全事故。最后,我们通过零样本仿真到现实的迁移,在物理 Franka Production 3 机械臂上验证了该框架的实际可行性。
原文摘要 · Abstract (English)
The deployment of autonomous robotic systems in chemistry laboratories is accelerating experimental workflows and providing the foundational data for AI-driven scientific discovery. However, despite the success of data-driven methods in acquiring dexterous skills, safety remains a primary barrier to their deployment in high-risk domains, such as early-stage materials chemistry experiments. Specifically, learning-based policies frequently struggle to distinguish between safe and unsafe actions, leading to overconfident extrapolation and potentially catastrophic failures. To mitigate these safety risks, we propose SAFE-CHEM, an uncertainty-aware framework designed for robust, learning-based robotic chemists. Our approach leverages an ensemble of recurrent neural network-based imitation learning policies to quantify epistemic uncertainty online through the variance of action predictions. By characterising the success-conditioned density of this variance using kernel density estimation, we introduce a hybrid control architecture that autonomously switches from the learned policy to a deterministic, rule-based backup controller when uncertainty exceeds a calibrated safety threshold. We evaluate SAFE-CHEM across three fundamental laboratory manipulation tasks, where our empirical results demonstrate that this hybrid strategy improves overall task success rates and reduces critical safety violations compared to traditional single-policy baselines. Finally, we demonstrate the practical viability of the framework through zero-shot sim-to-real transfer onto a physical Franka Production 3 robot manipulator.
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