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 the authors should spend their efforts on, as already established specialists, teachers, and students, and they have no answer.
Abstract
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.
This article examines the emerging paradigm of agentic AI for scientific discovery, traces the conceptual shift from tools to agents, lays out a six-stage workflow spanning literature synthesis to manuscript generation, and reviews practical systems in chemistry, equation discovery, materials science, and general machine learning research.
Alexander Taktakidze· Longevity Horizon· 0 citations
Overall, it is found that the use of coding agents in scientific computing holds great promise for accelerating scientific research and increasing the reliability of critical systems, but that outstanding concerns remain.
Jeremiah H. Li, Alex Rubinsteyn, Sergey Feldman et al.· bioRxiv· 0 citations
Artificial intelligence (AI) promises to accelerate biological research by automating computational analyses. Yet the ability of AI agents to carry out computational biology at the scale of complete research studies has not been systematically evaluated. Here we introduce BixBench3, a benchmark that measures the capacity of AI agents to process raw biological data through to scientific results. We designed BixBench3 tasks to mirror the delegation of work from a scientist to an agent: the scientist chooses the research question and high-level methods, then delegates implementation of all analyses to the agent. In each task, an agent receives a research objective, methodological guidance, and raw data derived from a published scientific study, and must execute a sequence of analyses to achieve the research objective. The data artifacts resulting from these analyses - such as peak call matrices or differential expression tables - are programmatically graded against the corresponding artifacts generated and reported in the original study. Across 20 BixBench3 tasks encompassing the generation of 138 unique artifacts, we find that 13 frontier models achieve scores ranging from 0.00 for Gemini 3.1 Flash Lite to 0.48 for GPT 5.6 Sol. Agents perform worse on tasks with larger raw datasets (0.36 on tasks with<100 GB versus 0.10 on tasks with>100 GB) and on analyses requiring more sequential steps (0.36 at 1-2 steps vs 0.24 at 3+). On average, agents use 6.8 hours, 102 million tokens, and $43 to complete each task, with the longest attempts consuming 24 hours, 1.07 billion tokens, and $525. Notably, the highest-scoring agents used fewer tokens and were cheaper than less performant options. These results reveal that LLMs vary substantially in their ability to (1) execute multiple sequential analysis steps coherently, (2) manage large quantities of raw data, and (3) work across scientific domains.
Zane Koch, A. Wassie, Javier Valdes-Aleman et al.· 0 citations
A survey of the past and future of AI Scientists: machines capable of automating science, which have the potential to transform science and create a new form of science that will create a new form of science and transform the world.
Artificial Intelligence (AI) is a multidisciplinary field focused on designing and developing intelligent systems capable of performing tasks that typically require human intelligence. It encompasses the creation of smart computer programs that can perceive, reason, learn, and make decisions. Although AI draws inspiration from the study of human intelligence, it is not restricted to biologically inspired methods or processes. Despite the absence of a universally accepted definition, AI is generally recognized as the study of computational techniques that enable machines to perceive their environment, reason logically, and take appropriate actions. In the modern digital era, the volume of data generated by humans and machines has increased dramatically, surpassing the capacity of individuals to efficiently process, analyze, and make informed decisions based on such information. AI addresses this challenge by enabling computers to learn from data, identify patterns, and support intelligent decision-making. As a result, artificial intelligence has become a fundamental technology driving automation, data analysis, and advanced computing applications across numerous industries. This paper presents an overview of artificial intelligence by discussing its fundamental concepts, definitions, historical evolution, key characteristics, major applications, recent advancements, and notable achievements.
Mahendra Manilal Patel, Brijesh J. Gameti, Darshanaben D. Pandya· International Journal of Sci...· 0 citations
It is shown that solving systems problems such as resource scheduling and code optimization requires reasoning that is fundamentally as hard as any reasoning problem a human might have to solve, which makes systems problems a promising target for AGI research, and that both the AI and systems community should investigate this area more.
Martin Maas, M. Hashemi, Kathryn S. McKinley et al.· ACM SIGOPS Operating Systems...· 1 citation· ⚡1
