Scientific Workflow Automation

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Overview

The field connects research goals to executable sequences of data processing, analysis, simulation, and laboratory operations. Approaches include workflow engines and directed acyclic graphs, LLM-based planning and multi-agent systems, typed tools and domain-specific languages, and deterministic checks for execution, safety, and provenance. These methods increasingly automate bounded tasks across fields such as biology, materials science, climate research, and imaging, often with human review at key decisions. Reliable end-to-end work remains difficult: agents can produce plausible plans or code yet miss silent scientific errors, while designers must balance flexible reasoning with reproducibility and human oversight.

Latest papers

CardsList

161 papers12 papers in the last four weeks, down 14% on the four weeks before. 0.1% of all new papers.

  1. RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials

    Oct 20, 2026Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna +2Scientific Workflow AutomationAutonomous Research Agents

    Department of Applied Physics and Science Education, Eindhoven University of Technology, Eindhoven, The Netherlands · Eindhoven Artificial Intelligence Systems Institute (EAISI), Eindhoven University of Technology, Eindhoven, The Netherlands · Department of Mathematics and Computer Science, Eindhoven University of Technology, Eindhoven, The Netherlands

  2. TCMScience: An Autonomous Scientist for Traditional Chinese Medicine

    Oct 17, 2026Yanlan Kang, Ruiqi Liu, Xinpei Gu +4AI Agents for Scientific DiscoveryScientific Workflow Automation

    Institute of Medical Philosophy & Future AI (IMPF-AI) · Shanghai Medical College, Fudan University · Guangdong Provincial Key Laboratory of New Drug Screening and Guangdong–Hong Kong–Macao Joint Laboratory for New Drug Screening, School of Pharmaceutical Sciences, Southern Medical University +4

  3. Self-Building Labs

    Oct 16, 2026Jiaru Bai, Yuchi Zhao, Han Hao +4Laboratory AutomationAutonomous Experimentation

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Department of Computer Science, University of Toronto, 40 St George St., Toronto, ON M5S 2E4, Canada +6

  4. ResearchFlow-Eval: Tracing the Execution Gap in End-to-End Multi-Claim Autoresearch

    Oct 13, 2026Peng Jiang, Dongyang Li, Quanying Liu +1Autonomous Research AgentsAI Agent Benchmarks

    Tsinghua University · Center for Life Sciences and Artificial Intelligence, School of Life Sciences, Tsinghua University, Beijing, China · IDG/McGovern Institute for Brain Research, Tsinghua University, Beijing, China +4

  5. AIPOCH Open-Science: An Open-Source AI Research Workbench with Reproducible .science Packages

    Oct 12, 2026Wen Ouyang, Bocheng Huang, Qianyu Yao +76Scientific ReproducibilityAI-Assisted Scientific Research

  6. PRAISE: A Reproducible Workflow for Non-Programmer Scientists to Implement Published AI Models

    Oct 12, 2026Max Achterweust, Stefan Groot Nibbelink, Vincent J. de Beer +7ML ReproducibilityScientific Workflow Automation

    HR Datalab EAS, School of Engineering and Applied Sciences, Rotterdam University of Applied Sciences, Rotterdam, the Netherlands · Department of Chemistry, School of Engineering and Applied Sciences, Rotterdam University of Applied Sciences, Rotterdam, the Netherlands · Department of Electrical Engineering, School of Engineering and Applied Sciences, Rotterdam University of Applied Sciences, Rotterdam, the Netherlands +4

  7. ProCARE: Real-World Study Automation via Profile-Grounded Evidence Contracts

    Oct 12, 2026Zhaoyu Fan, Bowen Han, Jincheng Ou +8Scientific Workflow AutomationEvidence-Grounded Generation

    Tongji University · Shanghai Hengfang Health Technology Co., Ltd. · University of Electronic Science and Technology of China +1

  8. Progress and Prospect of AI in ARPES Workflow

    Oct 7, 2026Sandy Adhitia Ekahana, Aalok Tiwari, Pratik Saud +4AI-Assisted Scientific ResearchScientific Workflow Automation

    Department of Physics, Carnegie Mellon University, Pittsburgh, 15213, PA, USA. · MAESTRO, Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.

  9. Recursive Improvement of a Differentiable Scientific Software Ecosystem

    Oct 3, 2026Pengcheng Hou, Xiaojun Tan, Sihan Hu +5Differentiable ProgrammingAutomatic Differentiation

    Hefei National Laboratory, Hefei 230088, China · Institute for Advanced Algorithms Research, Shanghai 200120, China · University of Science and Technology of China, Hefei, Anhui 230026, China +2

  10. OSWorld-Science: A Benchmark of Computer Use Agents for Learning and Using Scientific Software

    Sep 30, 2026Dingyuan Dai, Heli Qi, Lei Liu +28Computer-Use Agent BenchmarksAI for Science

    University of California, Los Angeles · RIKEN AIP · Yale University +12

  11. SQD-Agent: LLM-driven agentic framework for Quantum Chemistry workflows

    Sep 30, 2026Kislaya Tiwari, Anupama RayQuantum ChemistryAgentic Workflows

    Indian Institute of Technology Delhi · IBM Quantum, IBM Research

  12. CamAgent: An LLM-Agent Framework for Multi-Species Camera-Trap Workflows

    Sep 30, 2026Yutong Deng, Qi Song, Xi Guo +3LLM Agent OrchestrationScientific Workflow Automation

    Faculty of Arts and Sciences, Beijing Normal University, Zhuhai, China. · College of Life Sciences, Beijing Normal University, Beijing, China. · National Forestry and Grassland Administration Key Laboratory for Conservation Ecology of Northeast Tiger and Leopard, Beijing, China. +1

  13. BioDyad: Synchronize Biomedical Discovery and Machine Learning Engineering

    Sep 25, 2026Xingbo Du, Fadli Aulawi Al Ghiffari, Leonard Song +5AI Agents for Scientific DiscoveryLLM-Based Program Synthesis

    Mohamed bin Zayed University of Artificial Intelligence, Abu Dhabi, UAE · The Westminster Schools, Atlanta, GA, USA

  14. SciHorizon-eLab: An Agentic Protocol-to-Task Compiler for Scalable Benchmarking of Scientific Embodied Agents

    Sep 25, 2026Maokai Qin, Chuan Qin, Qi Zhang +5Embodied AIAI Agent Benchmarks

    Data Intelligence for Scientific Innovation Lab, Computer Network Information Center, Chinese Academy of Sciences · Beihang University

  15. CP-Agent: A Harness-Engineered Agent for Crystal Plasticity Simulation Workflows

    Sep 25, 2026Samuel Onimpa Alfred, Abhishek Kumar, Veera SundararaghavanScientific Workflow AutomationTool-Using Agents

    Department of Aerospace Engineering, University of Michigan, Ann Arbor, 48109, MI, USA

  16. LabFactory: Building and Evaluating Executable AI Labs

    Sep 23, 2026Jinge Wu, Hongjian Zhou, Mingde Zeng +4AI-Assisted Scientific ResearchAI Agent Evaluation

    University of Oxford

  17. BaseCamp --- An Agentic AI Framework for Automating DNA Sequencing Data Pipelines

    Sep 23, 2026Eranga Bandara, Xueping Liang, Asanga Gunaratna +19Multi-Agent OrchestrationGenomics

    Old Dominion University, Norfolk, VA, USA · Florida International University, USA · AI Motion Labs, Melbourne, Australia +7

  18. APEXA: Execution-Integrity Enforcement for Multi-Agent LLM Automation of Synchrotron Data Reduction

    Sep 21, 2026Pawan K. Tripathi, Hemant Sharma, Andrew Chuang +1Runtime Enforcement for AI AgentsScientific Workflow Automation

    X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, USA

  19. Catena: A Comprehensive Software Suite for Large-Scale Connectomics

    Sep 18, 2026Samia Mohinta, Pedro Gómez-Gálvez, Shi Yan Lee +5Electron MicroscopyMicroscopy Image Analysis

    Dept. of Physiology, Development and Neuroscience, University of Cambridge, UK · MRC Laboratory of Molecular Biology, UK · HHMI Janelia, USA +1

  20. A Programmable Optics Cloud Laboratory

    Sep 14, 2026Sachin Vaidya, Caio Silva, Seou Choi +2Laboratory AutomationScientific Reproducibility

    Research Laboratory of Electronics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA · NSF Institute for Artificial Intelligence and Fundamental Interactions and the Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 02139, USA

  21. OpenAI4S: Code as Action, Science as Sessions

    Sep 14, 2026Gongbo Zhang, Hao Li, Yu Wang +15Data ProvenanceRuntime Enforcement for AI Agents

    Peking University Shenzhen Graduate School, Shenzhen, 518055, China · Tsinghua-Peking Joint Center for Life Sciences, School of Life Sciences, Tsinghua University, Beijing, China · Independent Researcher +1

  22. El Agente Potente: High-Throughput Agentic Atomistic Simulations

    Sep 13, 2026Tsz Wai Ko, Jiaru Bai, Thomas Swanick +6AI Agents for Scientific DiscoveryScientific Workflow Automation

    Department of Chemistry, University of Toronto, 80 St. George St., Toronto, ON M5S 3H6, Canada · 2Vector Institute for Artificial Intelligence, W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, ON M5G 0C6, Canada · Department of Computer Science, University of Toronto, 40 St George St., Toronto, ON M5S 2E4, Canada +7

  23. ECAS: An Edge-Controlled Agentic System for Validation-Gated Scientific Application Execution

    Sep 13, 2026Baixi Sun, Mingze Xia, Huihuo ZhengScientific Workflow AutomationAI for Science

    Argonne National Laboratory, Lemont, IL, USA · Oregon State University, Corvallis, OR, USA

  24. Avatar: Toward Autonomous End-to-End Orchestration of Scientific Workflows using LLMs

    Sep 9, 2026Suman Raj, Hai Duc Nguyen, Haochen Pan +3LLM Agent OrchestrationLLM Agent Workflow Optimization

    Department of Computer Science, University of Chicago, IL, USA · Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, USA

  25. Checkpoints Are Not Enough: Trust Calibration in CoSLR, a Human-AI System for Systematic Literature Reviews

    Sep 5, 2026MD Aidul Islam, Malik Abdul Sami, Muhammad Waseem +4Systematic Review AutomationHuman-AI Collaboration

    Tampere University, Tampere, Finland

  26. A computable representation of the physical laboratory enables verifiable workflows

    Sep 3, 2026Xiaobo Li, Luyao Ge, Xiaohui Li +8Agentic WorkflowsRobotics

    State Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China · Center for Scientific Intelligence Innovation, Hefei, China · Huawei Technologies Co., Ltd.

  27. Scientific Agent Skills: A Library of Procedural Knowledge for Research Agents

    Aug 30, 2026Timothy Kassis, Vinayak Agarwal, Yuhuan He +2AI for ScienceLLM Agent Skill Retrieval

    K-Dense, Inc.

  28. SciLitBench: Benchmark and Design Principles for LLM-Powered Systematic Literature Reviews

    Aug 29, 2026Miguel Zabaleta, Baihan LinSystematic Review AutomationLLM Evaluation

    Department of AI and Human Health, Icahn School of Medicine at Mount Sinai, New York, NY, USA · Department of Psychiatry, Icahn School of Medicine at Mount Sinai, New York, NY, USA · Department of Neuroscience, Icahn School of Medicine at Mount Sinai, New York, NY, USA

  29. STEP: A Modular Silent Trial Engine for Operational Evaluation of Digital Pathology AI in Routine Workflow

    Aug 27, 2026Gabriele Campanella, Matthew Croken, Olga Lukatskaya +4Computational PathologyScientific Workflow Automation

    Windreich Department of AI and Human Health, Icahn School of Medicine at Mount Sinai, New York · Hasso Platner Institute at Mount Sinai, Icahn School of Medicine at Mount Sinai, New York · Department of Pathology, Icahn School of Medicine at Mount Sinai, New York +2

  30. Accelerating Scientific Research with Gemini in the Real-World

    Aug 27, 2026Samuel Schmidgall, Xiaokai Zhu, Marian Shaw +32AI for ScienceAutonomous Scientific Discovery

    Google DeepMind · Duke University · Columbia University +2