Bohrium makes scientific assets callable, observable, and governed for agentic workflows.
SciMaster coordinates long-horizon workflows across Reading, Computing, and Experiment.
Eleven master agents report faster cycles in search, simulation, optimization, and design.
The stack points toward Science-as-a-Service with validation and human judgment.
| [1] | Jumper J., Evans R., Pritzel A. et al. (2021). Highly accurate protein structure prediction with AlphaFold. Nature 596:583−589. DOI:10.1038/s41586-021-03819-2 |
| [2] | Merchant A., Batzner S., Schoenholz S. S. et al. (2023). Scaling deep learning for materials discovery. Nature 624:80−85. DOI:10.1038/s41586-023-06735-9 |
| [3] | Zhang L., Han J., Wang H. et al. (2018). Deep potential molecular dynamics: A scalable model with the accuracy of quantum mechanics. Phys. Rev. Lett. 120:143001. DOI:10.1103/PhysRevLett.120.143001 |
| [4] | Mitchener L., Yiu A., Chang B. et al. (2025). Kosmos: An AI scientist for autonomous discovery. arXiv:2511.02824. |
| [5] | Ghareeb A. E., Chang B., Mitchener L. et al. (2026). A multi-agent system for automating scientific discovery. Nature 655:497−505. DOI:10.1038/s41586-026-10652-y |
| [6] | Gottweis J., Weng W.-H., Daryin A. et al. (2026). Accelerating scientific discovery with Co-Scientist. Nature 655:487−496. DOI:10.1038/s41586-026-10644-y |
| [7] | Wu M., Wang Y., Ming Y. et al. (2025). CheMatAgent: Enhancing LLMs for chemistry and materials science through tree-search based tool learning. arXiv:2506.07551. |
| [8] | Ramos M. C., Collison C. J. and White A. D. (2025). A review of large language models and autonomous agents in chemistry. Chem. Sci. 16:2514−2572. DOI:10.1039/D4SC03921A |
| [9] | Chai J., Tang S., Ye R. et al. (2025). SciMaster: Towards general-purpose scientific AI agents, Part I. X-Master as foundation: Can we lead on humanity's last exam? arXiv:2507.05241. |
| [10] | Sim M., Vakili M. G., Strieth-Kalthoff F. et al. (2024). ChemOS 2.0: An orchestration architecture for chemical self-driving laboratories. Matter 7:2959−2977. DOI:10.1016/j.matt.2024.04.022 |
| [11] | Gao J., Chang J., Que H. et al. (2025). UniLabOS: An AI-native operating system for autonomous laboratories. arXiv:2512.21766. |
| [12] | Li Y., Huang Y., Wang T. et al. (2025). Inverse knowledge search over verifiable reasoning: Synthesizing a scientific encyclopedia from a long chains-of-thought knowledge base. arXiv:2510.26854. |
| [13] | Zhang D., Peng A., Cai C. et al. (2026). A graph neural network for the era of large atomistic models. npj Comput. Mater. 12:276. DOI:10.1038/s41524-026-02146-2 |
| [14] | Zhou G., Gao Z., Ding Q. et al. (2023). Uni-Mol: A universal 3D molecular representation learning framework. In: The Eleventh International Conference on Learning Representations (ICLR). |
| [15] | Wang X., Gu R., Chen Z. et al. (2023). UNI-RNA: Universal pre-trained models revolutionize RNA research. bioRxiv. DOI: 10.1101/2023.07.11.548588 |
| [16] | Fang X., Hong Y., Wang N. et al. (2025). MolParser: End-to-end visual recognition of molecule structures in the wild. In: Proceedings of the IEEE/CVF International Conference on Computer Vision (ICCV), pp. 24528–24538. DOI: 10.1109/ICCV51701.2025.02274 |
| [17] | Gao Z., Ji X., Zhao G. et al. (2023). Uni-QSAR: An auto-ML tool for molecular property prediction. arXiv:2304.12239. |
| [18] | Hong Y., Wang N., Xia Z. et al. (2025). Uni-AIMS: AI-powered microscopy image analysis. arXiv:2505.06918. |
| [19] | Wen Z., Yang B., Chen S. et al. (2026). Innovator-VL: A multimodal large language model for scientific discovery. arXiv:2601.19325. |
| [20] | Wang H., Zhang L., Han J. et al. (2018). DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics. Comput. Phys. Commun. 228:178−184. DOI:10.1016/j.cpc.2018.03.016 |
| [21] | Zhou W., Zheng D., Liu Q. et al. (2025). ABACUS: An electronic structure analysis package for the AI era. J. Chem. Phys. 163:192501. DOI:10.1063/5.0297563 |
| [22] | Gu Q., Zhouyin Z., Pandey S. K. et al. (2024). Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy. Nat. Commun. 15:6772. DOI:10.1038/s41467-024-51006-4 |
| [23] | Zhouyin Z., Gan Z., Pandey S. K. et al. (2025). Learning local equivariant representations for quantum operators. In: The Thirteenth International Conference on Learning Representations (ICLR). |
| [24] | Zou J., Zhouyin Z., Lin D. et al. (2025). Deep learning accelerated quantum transport simulations in nanoelectronics: From break junctions to field-effect transistors. npj Comput. Mater. 11:375. DOI:10.1038/s41524-025-01853-6 |
| [25] | Mao R., Lin M., Zhang Y. et al. (2023). DeepFlame: A deep learning empowered open-source platform for reacting flow simulations. Comput. Phys. Commun. 291:108842. DOI:10.1016/j.cpc.2023.108842 |
| [26] | Xue T., Liao S., Gan Z. et al. (2023). JAX-FEM: A differentiable GPU-accelerated 3D finite element solver for automatic inverse design and mechanistic data science. Comput. Phys. Commun. 291:108802. DOI:10.1016/j.cpc.2023.108802 |
| [27] | Zhang Y., Wang H., Chen W. et al. (2020). DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models. Comput. Phys. Commun. 253:107206. DOI:10.1016/j.cpc.2020.107206 |
| [28] | Liu X., Han Y., Li Z. et al. (2024). Dflow: A Python framework for constructing cloud-native AI-for-Science workflows. arXiv:2404.18392. |
| [29] | Yuan F., Ding Z., Liu Y.-P. et al. (2025). DPDispatcher: Scalable HPC task scheduling for AI-driven science. J. Chem. Inf. Model. 65:12155−12160. DOI:10.1021/acs.jcim.5c02081 |
| [30] | Zeng J., Peng X., Zhuang Y.-B. et al. (2025). dpdata: A scalable Python toolkit for atomistic machine learning data sets. J. Chem. Inf. Model. 65:11497−11504. DOI:10.1021/acs.jcim.5c01767 |
| [31] | Li Z., Wen T., Zhang Y. et al. (2025). APEX: An automated cloud-native material property explorer. npj Comput. Mater. 11:88. DOI:10.1038/s41524-025-01580-y |
| [32] | Taniai T., Igarashi R., Suzuki Y. et al. (2024). Crystalformer: Infinitely connected attention for periodic structure encoding. In: The Twelfth International Conference on Learning Representations (ICLR). |
| [33] | Liu Z., Cai Y., Zhu X. et al. (2025). ML-Master: Towards AI-for-AI via integration of exploration and reasoning. arXiv:2506.16499. |
| [34] | Fan E., Hu K., Wu Z. et al. (2026). ChatCFD: A large language model-driven agent for end-to-end computational fluid dynamics automation with structured knowledge and reasoning. Adv. Intell. Discovery 2:e202500174. DOI:10.1002/aidi.202500174 |
| Zhang L., Chen S., Cai Y., et al. (2026). Bohrium + SciMaster: Building the infrastructure and ecosystem for agentic science at scale. AI Plus 1:100005. https://doi.org/10.59717/ipj.aiplus.2026.100005 |
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Infrastructure and ecosystem around Bohrium+SciMaster
Bohrium as agent-ready scientific infrastructure.
Workflow-oriented operation of SciMaster
The emergence of a community-scale scientific flywheel