mlsanityData to 7 Oct 2026

Bohrium + SciMaster: Building the Infrastructure and Ecosystem for Agentic Science at Scale

arXiv 2512.20469 ↗First posted 23 Dec 2025cs.AIcited by 8

On the map: LLM agents and tool use → Web, search, and research agents

Abstract (arXiv)

AI agents are emerging as a practical way to run multi-step scientific workflows that interleave reasoning with tool use and verification, pointing to a shift from isolated AI-assisted steps toward agentic science at scale. This shift is increasingly feasible, as scientific tools and models can be invoked through stable interfaces and verified with recorded execution traces, and increasingly necessary, as AI accelerates scientific output and stresses the peer-review and publication pipeline, raising the bar for traceability and credible evaluation. However, scaling agentic science remains difficult: workflows are hard to observe and reproduce; many tools and laboratory systems are not agent-ready; execution is hard to trace and govern; and prototype AI Scientist systems are often bespoke, limiting reuse and systematic improvement from real workflow signals. We argue that scaling agentic science requires an infrastructure-and-ecosystem approach, instantiated in Bohrium+SciMaster. Bohrium acts as a managed, traceable hub for AI4S assets -- akin to a HuggingFace of AI for Science -- that turns diverse scientific data, software, compute, and laboratory systems into agent-ready capabilities. SciMaster orchestrates these capabilities into long-horizon scientific workflows, on which scientific agents can be composed and executed. Between infrastructure and orchestration, a scientific intelligence substrate organizes reusable models, knowledge, and components into executable building blocks for workflow reasoning and action, enabling composition, auditability, and improvement through use. We demonstrate this stack with eleven representative master agents in real workflows, achieving orders-of-magnitude reductions in end-to-end scientific cycle time and generating execution-grounded signals from real workloads at multi-million scale.

Key facts. Cited by 8 papers in the map (data through 7 Oct 2026). Placed in Web, search, and research agents, one of 16 directions in LLM agents and tool use. Builds on 16 of its 33 references that are in the map. First posted on arXiv 23 Dec 2025.

Builds on

16 of 33 references.

References · 16

  1. 2025Accelerating scientific discovery with Co-Scientistcited by 353
  2. 2017Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanicscited by 213
  3. 2024A Review of Large Language Models and Autonomous Agents in Chemistrycited by 96
  4. 2017DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamicscited by 79
  5. 2025Kosmos: An AI Scientist for Autonomous Discoverycited by 78
  6. 2025Robin: A multi-agent system for automating scientific discoverycited by 57
  7. 2025ML-Master: Towards AI-for-AI via Integration of Exploration and Reasoningcited by 57
  8. 2025SciMaster: Towards General-Purpose Scientific AI Agents, Part I. X-Master as Foundation: Can We Lead on Humanity's Last Exam?cited by 45
  9. 2022JAX-FEM: A differentiable GPU-accelerated 3D finite element solver for automatic inverse design and mechanistic data sciencecited by 40
  10. 2024Crystalformer: Infinitely Connected Attention for Periodic Structure Encodingcited by 15
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  12. 2023Uni-QSAR: an Auto-ML Tool for Molecular Property Predictioncited by 4
4 more
  1. 2025Inverse Knowledge Search over Verifiable Reasoning: Synthesizing a Scientific Encyclopedia from a Long Chains-of-Thought Knowledge Basecited by 2
  2. 2024Dflow, a Python framework for constructing cloud-native AI-for-Science workflowscited by 1
  3. 2024Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistorscited by 1
  4. 2025Uni-AIMS: AI-Powered Microscopy Image Analysiscited by 1

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Cited by year (2026 to 7 Oct)

Citing papers per year: 2026: 8.

8 papers.

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  1. 2025From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery
  2. 2026AI Scientists as Engines of Discovery: A Case for Development within Reformed Institutions
  3. 2026Benchmarking AI Agents for Addressing Scientific Challenges Across Scales
  4. 2026SciFi: A Safe, Lightweight, User-Friendly, and Fully Autonomous Agentic AI Workflow for Scientific Applications
  5. 2025Agentic AI for Scientific Discovery: A Survey of Progress, Challenges, and Future Directions
  6. 2025The (R)evolution of Scientific Workflows in the Agentic AI Era: Towards Autonomous Science
  7. 2026LABBench2: An Improved Benchmark for AI Systems Performing Biology Research
  8. 2026SciAgentGym: Benchmarking Multi-Step Scientific Tool-use in LLM Agents