arXiv:2512. 19458v2 Announce Type: replace Abstract: Large Language Models (LLMs) are increasingly embedded in agentic frameworks for scientific discovery.
arXiv:2607. 22596v1 Announce Type: new Abstract: Atomistic simulations are central to materials design, but their execution involves complex, multi-step workflows that require significant human expertise.
arXiv:2606. 19152v1 Announce Type: cross Abstract: Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive.
El Agente Potente is an agentic system that integrates typed execution graphs and a coding mode to facilitate machine‑learning interatomic potential (MLIP) driven atomistic simulations. Typed execution graphs offer structured, provenance‑aware workflows where large language models handle planning and routing while deterministic Python code performs scientific computation and validation. The coding agent builds customized workflows for tasks needing procedural flexibility, invoking existing Potente functions for supported calculations. The system is demonstrated across materials discovery, energy‑landscape exploration, adsorption, and catalytic reaction workflows, with benchmarks on reproducibility and LLM token cost.
arXiv:2512. 11935v2 Announce Type: replace Abstract: Agentic AI systems increasingly connect large language models (LLMs) to external scientific tools, yet whether and when tool access improves prediction accuracy remains uncharacterized.
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive. Machine-learning force fields (MLFFs) accelerate structural relaxation but leave the search over the vast configurational space a major bottleneck, and open-loop large language model (LLM) agents lack a physics-grounded feedback mechanism to correct erroneous initial guesses.
arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.
The Perspective reviews the rapid growth of agentic AI systems in computational chemistry, noting an increase from a handful in 2024 to about fifty by August 2026. These systems are evolving from assisting with specific tasks to autonomously designing, executing, and analyzing in‑silico experiments, even drafting manuscripts. While fully autonomous AI scientists are not yet realized and human oversight remains, the trend toward commoditized generalist agents suggests a future where specialized systems may become obsolete, prompting reflection on the field’s direction and priorities.
CompMat-Bench is a new benchmark comprising 94 tasks drawn from recent computational materials science studies, designed to evaluate AI agents on realistic research steps without requiring costly simulations during testing. The benchmark pre‑reproduces inputs and outputs to provide ground truth, allowing agents to be graded with fixed rules rather than an LLM judge. It supports both single tasks and multi‑step workflows, with varying levels of methodological guidance, and shows that while agents can achieve high pass rates on individual tasks, performance drops in longer workflows or with reduced guidance, often due to scientific rather than software errors.
arXiv:2608. 15776v1 Announce Type: cross Abstract: Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented and heavily manual, requiring researchers to constantly bridge software tools, data analysis, and intermediate decisions.
The article introduces the concept of agentic programs—scientific software that blends deterministic algorithms with bounded large‑language‑model (LLM) judgment, task‑specific verification, episodic maturation, and full delegation in production. It argues that recent LLM‑based agents enable this new form of computational materials science software. The authors illustrate the idea with DeMARS, an agentic program designed to build atomistic models from experimentally measured disordered crystal structures.
arXiv:2606. 12916v1 Announce Type: new Abstract: Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principle physics.
arXiv:2602. 17902v2 Announce Type: replace Abstract: Large language models (LLMs) can plan scientific workflows and generate code, but these capabilities do not specify how scientific state is validated, transferred and recorded across heterogeneous computational and experimental operations.