Scientific Workflow Automation

Agentic artificial intelligence systems promise to accelerate scientific workflows, but neuroimaging poses unique challenges: heterogeneous modalities (sMRI, fMRI, dMRI, EEG), long multi-stage pipelines, and persistent reproducibility risks. To address this gap, we present NeuroClaw, a domain-specialized multi-agent research assistant for executable and reproducible neuroimaging research. NeuroClaw operates directly on raw neuroimaging data across formats and modalities, grounding decisions in dataset semantics and BIDS metadata so users need not prepare curated inputs or bespoke model code. The platform combines harness engineering with end-to-end environment management, including pinned Python environments, Docker support, automated installers for common neuroimaging tools, and GPU configuration. In practice, this layer emphasizes checkpointing, post-execution verification, structured audit traces, and controlled runtime setup, making toolchains more transparent while improving reproducibility and auditability. A three-tier skill/agent hierarchy separates user-facing interaction, high-level orchestration, and low-level tool skills to decompose complex workflows into safe, reusable units. Alongside the NeuroClaw framework, we introduce NeuroBench, a system-level benchmark for executability, artifact validity, and reproducibility readiness. Across multiple multimodal LLMs, NeuroClaw-enabled runs yield consistent and substantial score improvements compared with direct agent invocation. Project homepage: https://cuhk-aim-group.github.io/NeuroClaw/index.html

Target Safety Assessment (TSA) requires systematic integration of genetic, transcriptomic, target homology, pharmacological, and clinical data to evaluate potential safety liabilities of therapeutic targets. This process is labor-intensive and expert-dependent, posing challenges in scalability and reproducibility. We present TSAssistant, a human-in-the-loop multi-agent framework that decomposes TSA report generation into a workflow of specialized subagents: Research Subagents that each ground and cite a single TSA domain, and Synthesis Subagents that integrate findings across domains. Subagents retrieve and synthesize evidence from curated biomedical sources through standardized tool interfaces and produce individually citable, evidence-grounded sections, with behavior shaped by a hierarchical instruction architecture that separates coordination logic from domain expertise and user intent. To complement these soft constraints, programmatic execution hooks and persistent memory stores enforce hard constraints across the workflow, while an interactive refinement loop allows experts to review and revise individual sections with full conversational context preserved across iterations. Rather than a single holistic comparison, we decompose report quality into reproducibility, evidential grounding, task-level accuracy, and controllability under expert oversight, finding high reproducibility and grounding, substantial agreement with the human reference, and net-positive expert-driven refinement.

With the emergence of large language models (LLMs) and AI agent frameworks, the human-AI co-work paradigm known as Vibe Coding is changing how people code, making it more accessible and productive. In scientific research, where workflows are more complex and the burden of specialized labor limits independent researchers and those in low-resource areas, the potential impact is even greater, particularly in biomedicine, which involves heterogeneous data modalities and multi-step analytical pipelines. In this paper, we introduce Vibe Medicine, a co-work paradigm in which clinicians and researchers direct skill-augmented AI agents through natural language to execute complex, multi-step biomedical workflows, while retaining the role of research director who specifies objectives, reviews intermediate results, and makes domain-informed decisions. The enabling infrastructure consists of three layers: capable LLMs, agent frameworks such as OpenClaw and Hermes Agent, and the OpenClaw medical skills collection, which includes more than 1,000 curated skills from multiple open-source repositories. We analyze the architecture and skill categories of this collection across ten biomedical domains, and present case studies covering rare disease diagnosis, drug repurposing, and clinical trial design that demonstrate end-to-end workflows in practice. We also identify the principal risks, such as hallucination, data privacy, and over-reliance, and outline directions toward more reliable, trustworthy, and clinically integrated agent-assisted research that advances research and technological equity and reduces health care resource disparities.

Existing multi-agent Large Language Model (LLM) frameworks for code generation typically use execution feedback and improve iteratively using Input/Output (I/O) test cases. However, this does not work for scientific workflows, where I/O test cases do not exist, and generating them requires solving the very problem at hand. To address this, we introduce MOSAIC, a training-free multi-agent framework for scientific code generation without I/O supervision. Instead of execution feedback, MOSAIC employs a student-teacher knowledge distillation framework that grounds generation through domain-specific examples and structured problem decomposition. To further mitigate hallucinations across chained subproblems, we introduce a Consolidated Context Window (CCW) for maintaining consistent reasoning across agents. Experiments on the SciCode benchmark show that MOSAIC improves accuracy, executability, and numerical precision over existing approaches while relying on lightweight models.

Scientific workflow systems automate execution -- scheduling, fault tolerance, resource management -- but not the semantic translation that precedes it. Scientists still manually convert research questions into workflow specifications, a task requiring both domain knowledge and infrastructure expertise. We propose an agentic architecture that closes this gap through three layers: an LLM interprets natural language into structured intents (semantic layer); validated generators produce reproducible workflow DAGs (deterministic layer); and domain experts author ``Skills'': markdown documents encoding vocabulary mappings, parameter constraints, and optimization strategies (knowledge layer). This decomposition confines LLM non-determinism to intent extraction: identical intents always yield identical workflows. We implement and evaluate the architecture on the 1000 Genomes population genetics workflow and Hyperflow WMS running on Kubernetes. In an ablation study on 150 queries, Skills raise full-match intent accuracy from 44% to 83%; skill-driven deferred workflow generation reduces data transfer by 92%; and the end-to-end pipeline completes queries on Kubernetes with LLM overhead below 15 seconds and cost under $0.001 per query.

The rapid growth of scientific software has created practical barriers for bioinformatics research. Although powerful statistical, artificial intelligence (AI)-based methods are now widely available, their effective use is often hindered by fragmented distribution, inconsistent documentation, complex dependencies, and difficult-to-reproduce execution environments. As a result, reusing published tools and workflow adaptation to own date remains technically demanding and time-intensive, even for experienced users. Here, we present PoSyMed, an open and modular platform for the controlled integration, composition, and execution of bioinformatics tools and workflows. PoSyMed combines a backend-centered platform architecture with formal tool descriptions, controlled container-based build and execution processes, persistent workflow state, and a dialogue-based user interface. Large language models (LLM) are integrated not as autonomous decision-makers, but as human-computer interface with bounded semantic assistants that help identify tools, propose workflow steps, and support parameterization within a typed, validated, and human-supervised execution environment. PoSyMed is designed to improve reproducibility, traceability, and transparency in practical biomedical analysis within one platform. We describe the system architecture and evaluate its behavior across representative biological software scenarios with respect to workflow support, interaction design, and platform extensibility. PoSyMed is publicly available at https://apps.cosy.bio/posymed.

Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure in chemically complex systems. In practice, routine computational XANES at scale is often constrained by workflow complexity rather than by the simulation method. We present ChemGraph-XANES, a large-language-model (LLM)-based agentic framework for XANES simulation and analysis that combines retrieval-augmented generation (RAG)-assisted parameter selection from documentation, schema-constrained tool execution, deterministic FDMNES input generation, and provenance-aware data curation. The framework supports both direct scripted execution and natural-language orchestration, with both modes routed through a deterministic backend for structure handling, absorber and edge specification, input generation, execution, spectral extraction, and post-processing. We demonstrate three proof-of-capability use cases: RAG-assisted selection and propagation of FDMNES input parameters, structure-file-based execution, and chemistry-level natural-language specification of absorber and composition requests. In a recorded trace, a simulation parameter is retrieved from the FDMNES manual by the RAG-enabled agent and propagated into a schema-validated tool call, illustrating traceable parameter selection. We further show that the same execution pathway supports both explicit local structures and chemistry-level user inputs. Because XANES calculations are independent once inputs are defined, ChemGraph-XANES is designed to support task-parallel execution and the creation of structure-linked XANES collections. ChemGraph-XANES therefore serves as a practical agentic framework for computational spectroscopy and data generation, emphasizing constrained orchestration, reproducibility, and traceable outputs.

A Nature survey from 2023 involving 1,600 researchers shows that scientists are ``concerned, as well as excited, by the increasing use of artificial-intelligence tools in research.'' This tension frames our central question: Are researchers being replaced by artificial intelligence? We argue that replacement is already underway-not as disappearance, but as a shift from researcher-as-creator to researcher-as-curator. As AI agents increasingly generate hypotheses, papers, and reviews, humans risk retaining responsibility while losing intellectual ownership. This article examines how AI is reshaping the scientific lifecycle and exposes the deeper danger: not that AI will fail to do science, but that humans may stop truly understanding it.

Recent advances in agentic AI have enabled increasingly autonomous workflows, but existing systems still face substantial challenges in achieving reliable deployment in real-world scientific research. In this work, we present a safe, lightweight, and user-friendly agentic framework for the autonomous execution of well-defined scientific tasks. The framework combines an isolated execution environment, a three-layer agent loop, and a self-assessing do-until mechanism to ensure safe and reliable operation while effectively leveraging large language models of varying capability levels. By focusing on structured tasks with clearly defined context and stopping criteria, the framework supports end-to-end automation with minimal human intervention, enabling researchers to offload routine workloads and devote more effort to creative activities and open-ended scientific inquiry.

Artificial Intelligence (AI) pipelines have become integral to modern research, supporting fields such as Medical Sciences, Agriculture, and Social Sciences, and enabling large-scale data analysis, predictive modeling, and the automation of complex tasks. However, designing and implementing AI solutions remains challenging for many researchers due to the expertise required in the design and development of end-to-end AI systems. To address this gap, we present Domain-Driven Adaptable AI Pipelines (DDAP), a controlled, human-in-the-loop, agentic framework that leverages large language models to guide users in a systematic construction of AI pipelines and their corresponding implementation code. DDAP structures the development process into four stages: problem definition, compute environment specification, pipeline generation, and code generation. Through this staged interaction, the framework adapts to domain context, user expertise, and resource constraints, while maintaining user control over key decisions. We evaluate DDAP across multiple datasets spanning business, biology, and health science domains by comparing its AI models against expert-developed models. The experimental results show that DDAP achieves competitive results in several tasks compared to expert baselines, although performance varies across problem types, particularly for text-based clustering tasks. By combining guided interaction, adaptability, and reproducibility, DDAP demonstrates that a controlled agentic framework can generate competitive AI pipelines for non-expert users.

The integration of Artificial Intelligence (AI) with High-Performance Computing (HPC) is transforming scientific workflows from human-directed pipelines into adaptive systems capable of autonomous decision-making. Large language models (LLMs) play a critical role in autonomous workflows; however, deploying LLM-based agents at scale remains a significant challenge. Single-agent architectures and sequential tool calls often become serialization bottlenecks when executing large-scale simulation campaigns, failing to utilize the massive parallelism of exascale resources. To address this, we present a scalable, hierarchical multi-agent framework for orchestrating high-throughput screening campaigns. Our planner-executor architecture employs a central planning agent to dynamically partition workloads and assign subtasks to a swarm of parallel executor agents. All executor agents interface with a shared Model Context Protocol (MCP) server that orchestrates tasks via the Parsl workflow engine. To demonstrate this framework, we employed the open-weight gpt-oss-120b model to orchestrate a high-throughput screening of the Computation-Ready Experimental (CoRE) Metal-Organic Framework (MOF) database for atmospheric water harvesting. The results demonstrate that the proposed agentic framework enables efficient and scalable execution on the Aurora supercomputer, with low orchestration overhead and high task completion rates. This work establishes a flexible paradigm for LLM-driven scientific automation on HPC systems, with broad applicability to materials discovery and beyond.

Hyperspectral imaging (HSI) allows researchers to study plant traits non-destructively. By capturing hundreds of narrow spectral bands per pixel, it reveals details about plant biochemistry and stress that standard cameras miss. However, processing this data is often challenging. Many labs still rely on loosely organized collections of lab-specific MATLAB or Python scripts, which makes workflows difficult to share and results difficult to reproduce. MVOS_HSI is an open-source Python library that provides an end-to-end workflow for processing leaf-level HSI data. The software handles everything from calibrating raw ENVI files to detecting and clipping individual leaves based on multiple vegetation indices (NDVI, CIRedEdge and GCI). It also includes tools for data augmentation to create training-time variations for machine learning and utilities to visualize spectral profiles. MVOS_HSI can be used as an importable Python library or run directly from the command line. The code and documentation are available on GitHub. By consolidating these common tasks into a single package, MVOS_HSI helps researchers produce consistent and reproducible results in plant phenotyping

Objective: To describe the architecture and design rationale of meta-pipe, an open-source large language model (LLM)-agent pipeline that integrates the complete systematic review and meta-analysis (SR/MA) workflow -- from literature search through statistical analysis, manuscript generation, and quality assurance -- with mandatory human oversight at critical decision points. Study Design and Setting: We developed a 10-stage modular pipeline integrating Claude (Anthropic; Opus 4 for reasoning, Haiku 3.5 for classification) for LLM-assisted screening and extraction, Python (~3,600 lines of code) for automation, R (meta, metafor, gemtc, netmeta) for statistical analysis, and Quarto for manuscript rendering. Five mandatory human decision points enforce oversight. We systematically compared meta-pipe's capabilities with five existing SR automation tools based on published documentation as of March 2026. Results: meta-pipe offers four capabilities not available in any single existing tool: automated manuscript generation from analysis outputs, semi-automated GRADE assessment, overclaim detection (12 predefined patterns), and dual-paradigm network meta-analysis (Bayesian and frequentist). Estimated API cost is $15-30 per typical 5-10 study review. No validation data are reported; this is a system description, not a validation study. Conclusion: End-to-end AI-assisted evidence synthesis is architecturally feasible as an open-source tool with mandatory human oversight. Formal validation reproducing published Cochrane reviews is underway and essential before routine use.

Large language models with web search are increasingly used in scientific publishing agents, yet they produce BibTeX entries with pervasive field-level errors stemming from omission, partial corruption, substitution, and hallucination. We construct a benchmark of 931 papers across four domains and three citation tiers---popular, low-citation, and recent post-cutoff---with version-aware ground truth. Three search-enabled frontier models (GPT-5, Claude Sonnet-4.6, Gemini-3 Flash) generate approximately 23,000 field-level observations. Overall accuracy is 83.6%, but only 50.9% of entries are fully correct; accuracy drops 27.7 pp from popular to recent papers, revealing heavy reliance on parametric memory even when search is available. Co-occurrence analysis identifies two failure modes: wholesale entry substitution and isolated field error. We present clibib, an open-source tool for deterministic BibTeX retrieval, as a mitigation mechanism. Two-stage integration raises accuracy to 91.5% (+8.0 pp) and fully correct entries to 78.3%, with a 0.8% regression rate. Separating search from revision yields larger gains and lower regression than single-stage tool loops (0.8% vs. 4.8%), demonstrating that integration architecture matters independently of model/tool capability. We release clibib and an accompanying agent skill under the MIT License to improve citation accuracy in increasingly automated scientific workflows.

Embedding LLM-driven agents into environmental FAIR data management is compelling - they can externalize operational knowledge and scale curation across heterogeneous data and evolving conventions. However, replacing deterministic components with probabilistic workflows changes the failure mode: LLM pipelines may generate plausible but incorrect outputs that pass superficial checks and propagate into irreversible actions such as DOI minting and public release. We introduce EnviSmart, a production data management system deployed on campus-wide storage infrastructure for environmental research. EnviSmart treats reliability as an architectural property through two mechanisms: a three-track knowledge architecture that externalizes behaviors (governance constraints), domain knowledge (retrievable context), and skills (tool-using procedures) as persistent, interlocking artifacts; and a role-separated multi-agent design where deterministic validators and audited handoffs restore fail-stop semantics at trust boundaries before irreversible steps. We compare two production deployments. The University's GIS Center Ecological Archive (849 curated datasets) serves as a single-agent baseline. SF2Bench, a compound flooding benchmark comprising 2,452 monitoring stations and 8,557 published files spanning 39 years, validates the multi-agent workflow. The multi-agent approach improved both efficiency - completed by a single operator in two days with repeated artifact reuse across deployments - and reliability: audited handoffs detected and blocked a coordinate transformation error affecting all 2,452 stations before publication. A representative incident (ISS-004) demonstrated boundary-based containment with 10-minute detection latency, zero user exposure, and 80-minute resolution. This paper has been accepted at PEARC 2026.

The integration of Large Language Models (LLMs) into life sciences has catalyzed the development of "AI Scientists." However, translating these theoretical capabilities into deployment-ready research environments exposes profound infrastructural vulnerabilities. Current frameworks are bottlenecked by fragile JSON-based tool-calling protocols, easily disrupted execution sandboxes that lose graphical outputs, and rigid conversational interfaces inherently ill-suited for high-dimensional scientific data.We introduce BloClaw, a unified, multi-modal operating system designed for Artificial Intelligence for Science (AI4S). BloClaw reconstructs the Agent-Computer Interaction (ACI) paradigm through three architectural innovations: (1) An XML-Regex Dual-Track Routing Protocol that statistically eliminates serialization failures (0.2% error rate vs. 17.6% in JSON); (2) A Runtime State Interception Sandbox that utilizes Python monkey-patching to autonomously capture and compile dynamic data visualizations (Plotly/Matplotlib), circumventing browser CORS policies; and (3) A State-Driven Dynamic Viewport UI that morphs seamlessly between a minimalist command deck and an interactive spatial rendering engine. We comprehensively benchmark BloClaw across cheminformatics (RDKit), de novo 3D protein folding via ESMFold, molecular docking, and autonomous Retrieval-Augmented Generation (RAG), establishing a highly robust, self-evolving paradigm for computational research assistants. The open-source repository is available at https://github.com/qinheming/BloClaw.

Scanning transmission electron microscopy (STEM) has become a cornerstone instrument for semiconductor materials metrology, enabling nanoscale analysis of complex multilayer structures that define device performance. Developing effective metrology workflows for such systems requires balancing automation with flexibility; rigid pipelines are brittle to sample variability, while purely manual approaches are slow and subjective. Here, we present a tunable human-AI-assisted workflow framework that enables modular and adaptive analysis of STEM images for device characterization. As an illustrative example, we demonstrate a workflow for automated layer thickness and interface roughness quantification in multilayer thin films. The system integrates gradient-based peak detection with interactive correction modules, allowing human input at the design stage while maintaining fully automated execution across samples. Implemented as a web-based interface, it processes TEM/EMD files directly, applies noise reduction and interface tracking algorithms, and outputs statistical roughness and thickness metrics with nanometer precision. This architecture exemplifies a general approach toward adaptive, reusable metrology workflows - bridging human insight and machine precision for scalable, standardized analysis in semiconductor manufacturing. The code is made available at https://github.com/utkarshp1161/thickness-mapping-webapp

Medical imaging research is increasingly shifting from controlled benchmark evaluation toward real-world clinical deployment. In such settings, applying analytical methods extends beyond model design to require dataset-aware workflow configuration and provenance tracking. Two requirements therefore become central: adaptability, the ability to configure workflows according to dataset-specific conditions and evolving analytical goals; and reproducibility, the guarantee that all transformations and decisions are explicitly recorded and re-executable. Here, we present an artifact-based agent framework that introduces a semantic layer to augment medical image processing. The framework formalizes intermediate and final outputs through an artifact contract, enabling structured interrogation of workflow state and goal-conditioned assembly of configurations from a modular rule library. Execution is delegated to a workflow executor to preserve deterministic computational graph construction and provenance tracking, while the agent operates locally to comply with most privacy constraints. We evaluate the framework on real-world clinical CT and MRI cohorts, demonstrating adaptive configuration synthesis, deterministic reproducibility across repeated executions, and artifact-grounded semantic querying. These results show that adaptive workflow configuration can be achieved without compromising reproducibility in heterogeneous clinical environments.

The Production and Distributed Analysis (PanDA) system, originally developed for the ATLAS experiment at the CERN Large Hadron Collider (LHC), has evolved into a robust platform for orchestrating large-scale workflows across distributed computing resources. Coupled with its intelligent Distributed Dispatch and Scheduling (iDDS) component, PanDA supports AI/ML-driven workflows through a scalable and flexible workflow engine. We present an AI-assisted framework for detector design optimization that integrates multi-objective Bayesian optimization with the PanDA--iDDS workflow engine to coordinate iterative simulations across heterogeneous resources. The framework addresses the challenge of exploring high-dimensional parameter spaces inherent in modern detector design. We demonstrate the framework using benchmark problems and realistic studies of the ePIC and dRICH detectors for the Electron-Ion Collider (EIC). Results show improved automation, scalability, and efficiency in multi-objective optimization. This work establishes a flexible and extensible paradigm for AI-driven detector design and other computationally intensive scientific applications.

Scientific discovery increasingly depends on high-throughput characterization, yet automation is hindered by proprietary GUIs and the limited generalizability of existing API-based systems. We present Owl-AuraID, a software-hardware collaborative embodied agent system that adopts a GUI-native paradigm to operate instruments through the same interfaces as human experts. Its skill-centric framework integrates Type-1 (GUI operation) and Type-2 (data analysis) skills into end-to-end workflows, connecting physical sample handling with scientific interpretation. Owl-AuraID demonstrates broad coverage across ten categories of precision instruments and diverse workflows, including multimodal spectral analysis, microscopic imaging, and crystallographic analysis, supporting modalities such as FTIR, NMR, AFM, and TGA. Overall, Owl-AuraID provides a practical, extensible foundation for autonomous laboratories and illustrates a path toward evolving laboratory intelligence through reusable operational and analytical skills. The code are available at https://github.com/OpenOwlab/AuraID.

The automation of science is a long-standing ambition in the field of AI. While the community has made significant progress in automating individual components of the scientific process, a system that autonomously navigates the entire research lifecycle -- from conception to publication -- has remained out of reach. Here, we present the strongest demonstration to date toward automating the entire process end-to-end. We present The AI Scientist, which creates research ideas, writes code, runs experiments, plots and analyzes data, writes the entire scientific manuscript and performs its own peer review. Its ideas, execution, and presentation are of sufficient quality to produce a manuscript generated by an AI system that passes the first round of peer review at a major machine learning conference workshop. The workshop has an acceptance rate of 70 percent. Our system leverages modern foundation models within a complex agentic system. We evaluate The AI Scientist in two settings: a focused mode using human-provided code templates as an initial scaffold to conduct research on a specific topic, and a template-free, open-ended mode that leverages agentic search for wider scientific exploration. Both settings produce diverse ideas and automatically test, report on, and evaluate them. This achievement demonstrates AI's growing capacity for scientific contribution and signifies a potential paradigm shift in how research is conducted. As with any impactful new technology, there could be significant risks, including taxing overwhelmed review systems and adding noise to scientific literature. However, if developed responsibly, such autonomous systems could greatly accelerate scientific discovery.

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. However, MOF simulations remain difficult to access because reliable analysis require expert decisions for workflow construction, parameter selection, tool interoperability, and the preparation of computational ready structures. Here, we introduce SimMOF, a large language model based multi agent framework that automates end-to-end MOF simulation workflows from natural language queries. SimMOF translates user requests into dependency aware plans, generates runnable inputs, orchestrates multiple agents to execute simulations, and summarizes results with analysis aligned to the user query. Through representative case studies, we show that SimMOF enables adaptive and cognitively autonomous workflows that reflect the iterative and decision driven behavior of human researchers and as such provides a scalable foundation for data driven MOF research.

Systematic literature reviews (SLRs) are a demanding and high-stakes form of scientific knowledge synthesis that remains underspecified as an evaluation setting for large language models (LLMs). We introduce AgentSLR, a large-scale evaluation harness comprising an SLR automation workflow and an expert annotated dataset covering 16,248 articles, designed to test LLM capabilities across the stages of SLRs in epidemiology. Reference annotations were derived from peer-reviewed studies on WHO priority pathogens and produced by domain experts. The harness evaluates each review stage as a separate unit with dedicated metrics enabling targeted failure analysis. We evaluated five frontier reasoning models and found that no single model dominated across all tasks, showing sub-task specialisation often hidden by aggregate benchmarks. Structured data extraction is a major bottleneck, with no model exceeding an average field-level F1 of 0.67. Estimated costs vary substantially, by up to 96 times across evaluated models. Documented failure modes suggest that the evaluated models are not yet reliable enough for unsupervised deployment in epidemiology, where findings can inform public policy.

We present an agent-driven approach to the construction of parameter inference pipelines for scientific data analysis. Our method leverages a multi-agent system, Cmbagent (the analysis system of the AI scientist Denario), in which specialized agents collaborate to generate research ideas, write and execute code, evaluate results, and iteratively refine the overall pipeline. As a case study, we apply this approach to the FAIR Universe Weak Lensing Uncertainty Challenge, a competition under time constraints focused on robust cosmological parameter inference with realistic observational uncertainties. While the fully autonomous exploration initially did not reach expert-level performance, the integration of human intervention enabled our agent-driven workflow to achieve a first-place result in the challenge. This demonstrates that semi-autonomous agentic systems can compete with, and in some cases surpass, expert solutions. We describe our workflow in detail, including both the autonomous and semi-autonomous exploration by Cmbagent. Our final inference pipeline utilizes parameter-efficient convolutional neural networks, likelihood calibration over a known parameter grid, and multiple regularization techniques. Our results suggest that agent-driven research workflows can provide a scalable framework to rapidly explore and construct pipelines for inference problems.

We present a multi-agentic workflow for critical materials recovery that deploys a series of AI agents and automated instruments to recover critical materials from produced water and magnet leachates. This approach achieves selective precipitation from real-world feedstocks using simple chemicals, accelerating the development of efficient, adaptable, and scalable separations to a timeline of days, rather than months and years.

The rapid growth of scientific literature has made manual extraction of structured knowledge increasingly impractical. To address this challenge, we introduce SCILIRE, a system for creating datasets from scientific literature. SCILIRE has been designed around Human-AI teaming principles centred on workflows for verifying and curating data. It facilitates an iterative workflow in which researchers can review and correct AI outputs. Furthermore, this interaction is used as a feedback signal to improve future LLM-based inference. We evaluate our design using a combination of intrinsic benchmarking outcomes together with real-world case studies across multiple domains. The results demonstrate that SCILIRE improves extraction fidelity and facilitates efficient dataset creation.

Scientists perform diverse manual procedures that are tedious and laborious. Such procedures are considered a bottleneck for modern experimental science, as they consume time and increase burdens in fields including material science and medicine. We employ a user-centered approach to designing a robot-assisted system for dialysis, a common multi-day purification method used in polymer and protein synthesis. Through two usability studies, we obtain participant feedback and revise design requirements to develop the final system that satisfies scientists' needs and has the potential for applications in other experimental workflows. We anticipate that integration of this system into real synthesis procedures in a chemical wet lab will decrease workload on scientists during long experimental procedures and provide an effective approach to designing more systems that have the potential to accelerate scientific discovery and liberate scientists from tedious labor.

Motivation: The rapid growth of biological data has intensified the need for transparent, reproducible, and well-documented computational workflows. The ability to clearly connect the steps of a workflow in the code with their description in a paper would improve workflow comprehension, support reproducibility, and facilitate reuse. This task requires the linking of bioinformatics tools in workflow code with their mentions in a published workflow description. Results: We present CoPaLink, an automated approach that integrates three components: named entity recognition (NER) for identifying tool mentions in scientific text, NER for tool mentions in workflow code, and entity resolution based on word embedding similarity. We propose approaches for all three steps, achieving a high individual F1-measure (77 - 90) and a joint accuracy of 66 when evaluated on Nextflow workflows using Sentence-BERT. CoPaLink leverages corpora of scientific articles and workflow executable code with curated tool annotations to bridge the gap between narrative descriptions and workflow implementations. Availability: The code is available at https://gitlab.liris.cnrs.fr/sharefair/copalink-experiments and https://gitlab.liris.cnrs.fr/sharefair/copalink. The corpora are also available: CPL-Article (https://doi.org/10.5281/zenodo.20746904), CPL-Code (https://doi.org/10.5281/zenodo.20746970) and CPL-Gold-Entity-Resolution (https://doi.org/10.5281/zenodo.20746994).

Modern science is reaching a critical inflection point. Instruments across disciplines, from particle physics and astronomy to genomics and climate modeling, now produce data of such scale, diversity, and interdependence that traditional analytical methods can no longer keep pace. This growing imbalance between data generation and data understanding signals the need for a new scientific paradigm. We propose that intelligent, human-supervised AI agents operating over deep-learning algorithms, represent the next evolution of the scientific method. Built upon large language models and multimodal learning, these agents can interpret scientific intent, design and execute analytical workflows, and ensure traceability through domain-specific languages that preserve human oversight and accountability. Particle physics, a historic incubator of computational innovation, offers the ideal testbed for this transition. At the Institute of High Energy Physics of the Chinese Academy of Sciences, the Dr. Sai system embodies this vision, a multi-agent reasoning framework deployed within collider research at the CEPC. This emerging approach does not replace human scientists but extends their cognitive reach, enabling discovery to scale with complexity and redefining how knowledge itself is produced in the age of intelligent machines. The significance of this paradigm transcends particle physics, offering a blueprint for all data-driven sciences facing the same complexity ceiling.

Scientists face significant visualization challenges as time-varying datasets grow in speed and volume, often requiring specialized infrastructure and expertise to handle massive datasets. Petascale climate models generated in NASA laboratories require a dedicated group of graphics and media experts and access to high-performance computing resources. Scientists may need to share scientific results with the community iteratively and quickly. However, the time-consuming trial-and-error process incurs significant data transfer overhead and far exceeds the time and resources allocated for typical post-analysis visualization tasks, disrupting the production workflow. Our paper introduces a user-friendly framework for creating 3D animations of petascale, time-varying data on a commodity workstation. Our contributions: (i) Generalized Animation Descriptor (GAD) with a keyframe-based adaptable abstraction for animation, (ii) efficient data access from cloud-hosted repositories to reduce data management overhead, (iii) tailored rendering system, and (iv) an LLM-assisted conversational interface as a scripting module to allow domain scientists with no visualization expertise to create animations of their region of interest. We demonstrate the framework's effectiveness with two case studies: first, by generating animations in which sampling criteria are specified based on prior knowledge, and second, by generating AI-assisted animations in which sampling parameters are derived from natural-language user prompts. In all cases, we use large-scale NASA climate-oceanographic datasets that exceed 1PB in size yet achieve a fast turnaround time of 1 minute to 2 hours. Users can generate a rough draft of the animation within minutes, then seamlessly incorporate as much high-resolution data as needed for the final version.