AI代理正从辅助计算转向自主完成化学模拟全流程。
Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
- AI代理可自主设计、执行并分析虚拟实验，甚至撰写论文。
- 2026年已有近50个此类系统，数量呈指数增长。
- 通用AI正取代专用系统，未来或实现完全无人干预的智能科研。
我们正见证计算化学领域智能体系统的爆炸式增长：从2024年的约六套，增至2025年的十余套，截至2026年8月8日，当前数量已接近五十套。这些智能体的能力正从协助执行部分计算任务，演变为自主设计与执行虚拟实验、分析结果，乃至撰写论文。终极目标是实现完全自主的AI科学家，即整个计算化学流程由机器自动完成，无需人类干预。尽管尚未达到此阶段，所有现有系统仍需人类参与，但趋势已不可逆转。即便构建专用于计算化学的智能体，也正日益被通用型智能体替代——新增能力只需向AI提出即可。系统数量激增与极低的跨开发者采用率，均指向这一方向。智能体对计算化学领域的颠覆速度与规模，令许多从业者（包括专家、教师与学生）震惊，不知未来应聚焦何处，目前尚无答案。
原文摘要 · Abstract (English)
We are witnessing an explosion of agentic systems for computational chemistry simulations: from half a dozen in 2024 to a dozen in 2025, and the current number approaches fifty, surveyed in this Perspective as of 8 August 2026. The capabilities of these agentic systems are shifting from assisting in performing a selection of computational tasks to autonomous design and execution of \textit{in silico} experiments, their analysis, and even manuscript writing. The ultimate destination is a fully autonomous AI scientist, where the entirety of computational chemistry is performed on a machine by a machine, without human supervision. While we are not there yet, and all reported systems currently involve a human in the loop, the trend is unmistakable. Even building specialized agentic systems for computational chemistry is increasingly commoditized by generalist agents, which may in the end replace the need for the specialized ones altogether, since adding a new capability will be as easy as asking AI to do it for you. Both the explosion in their number and the very limited adoption beyond their own developers point that way, and we close this Perspective on what it leaves us to do. The speed and scale of disruption agentic systems are bringing to computational chemistry leave many of us dumbfounded about the field's future and what we should spend our efforts on, as already established specialists, teachers, and students, and we have no answer.
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