Science Done on a Machine by a Machine: AI Agents in Computational Chemistry

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.

Closed-Loop LLM Co-Pilots for Digital Agriculture

This study evaluates the application of Large Language Models (LLMs) in complex biological systems, evolving from data analysis to autonomous, AI-guided experimentation. The framework is driven by data from a 49-channel phytosensor network, encompassing multispectral, electrochemical, and dielectric modalities. To enhance accessibility, the system provides real-time natural-language interpretation for both specialists and non-experts. However, its core advantage lies in the transition from human-in-the-loop analysis to autonomous control. Processing biophysical data, the LLM evaluates plant physiology and triggers hardware actuators to optimize microclimates, execute phenotyping protocols, or induce controlled stress scenarios. This closed-loop architecture establishes a direct AI-biology interface, enabling data-driven exploration of complex biosystems and ecologies. The framework was validated across three case studies, based on a vertical farm and a single-plant setup and deciphered complex micro- and macro-fluctuations in plant physiology. Agents in a production-scale deployment executed multi-parameter optimization, balancing biomass accumulation, chlorophyll content, and energy consumption. The LLM processed biosensing telemetry to modulate full-spectrum, 450 nm, and 660 nm lighting at 2-hour intervals. Compared to periodic control, the system in minimal-time mode reduced the production cycle by 35%. In the energy-optimization mode, it reduced energy consumption by 18% with only a marginal increase in cultivation time, exploiting physiological inertia via light pulses. Finally, the agents autonomously developed an unforeseen strategy of dark-induced chlorophyll accumulation, resulting in a 67.9% energy saving. This framework transforms LLMs into autonomous co-pilots for digital agriculture, improving the cost-to-value ratio and lowering computational and expert-labor constraints.

Remember, Don't Re-read: Stateful ReAct Agents for Token-Efficient Autonomous Experimentation

The autoresearch pattern enables autonomous experimentation by having a large language model (LLM) iteratively modify code to optimize a target metric. Its stateless design, however, reconstructs experimental context from scratch at every iteration, incurring $O(n)$ token cost per iteration and $O(n^{2})$ total. This work reformulates the pattern as a stateful ReAct agent using LangGraph, where typed persistent state carries experimental history across iterations via a tool-calling interface. Two benchmarks are evaluated: hyperparameter tuning (15 iterations, small per-iteration observations) and code performance optimization (40 iterations, large per-iteration observations containing full source code and benchmark results). On hyperparameter tuning, the stateful agent consumes 90\% fewer tokens (2{,}492 vs.\ 24{,}465). On code optimization, the stateful agent consumes 52\% fewer tokens (627K vs.\ 1{,}275K) while achieving comparable optimization quality on both tasks. The token reduction is structural: the stateless agent re-reads the full history at $O(n)$ cost per iteration, while the stateful agent operates within a fixed-size conversation window at $O(1)$ cost. This paper describes the architecture in sufficient detail for practitioners to implement a stateful autoresearch agent for their own workflows.