arXiv:2603. 29152v2 Announce Type: replace Abstract: Metal-organic frameworks (MOFs) offer a vast design space, and as such, computational simulations play a critical role in predicting their structural and physicochemical properties.
arXiv:2505. 04997v3 Announce Type: replace Abstract: Computational fluid dynamics (CFD) has been the main workhorse of computational physics, yet its steep learning curve and fragmented, multi-stage workflow create significant barriers to entry.
The paper introduces a multi‑agent framework that lets large language models (LLMs) perform controlled experiments using scientific simulation models, specifically for pharmaceutical process design. Given a user query and baseline configuration, the system builds a structured task, designs and runs comparative simulations, interprets outcomes, and generates evidence‑based recommendations for optimizing process parameters. By integrating high‑fidelity simulations with LLMs, the approach yields more specific, actionable outputs and improves user‑rated correctness and helpfulness compared to language‑only reasoning.
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:2607. 16845v1 Announce Type: new Abstract: Scientists at European XFEL conduct experiments that generate very large and complex datasets.
arXiv:2608. 04942v1 Announce Type: cross Abstract: CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications.
CheMLFlow is an open-source platform for building and executing end-to-end, high-throughput, and agentic workflows for scientific and technological applications. CheMLFlow targets a common bottleneck in scientific machine learning development, where researchers often need to assemble data acquisition, curation, representation, model training, validation, screening, interpretation, and reporting into a reproducible pipeline, even when their primary research contribution concerns only one stage.
arXiv:2608. 03600v1 Announce Type: new Abstract: Partial differential equations (PDEs) become actionable in science and engineering not as isolated formulae, but as executable workflows that connect modelling assumptions, governing equations, numerical solvers, diagnostics, and decisions.
arXiv:2608. 10039v1 Announce Type: new Abstract: Agentic workflows have become an important abstraction for building reliable LLM-based automation systems by organizing large language models (LLMs), tools, and control logic into explicit execution structures.
arXiv:2606. 31229v1 Announce Type: new Abstract: Ideation plays a pivotal role in scientific discovery.
arXiv:2606. 29459v1 Announce Type: cross Abstract: Inverse design of metal-organic frameworks (MOFs) requires searching a combinatorially vast space where property labels are expensive and most machine-learning models reveal little about why a structure succeeds.
arXiv:2509. 23426v3 Announce Type: replace Abstract: AI scientists are emerging computational systems that serve as collaborative partners in discovery.
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.