By Mr Tong Xie

Journal articles

Zhao Z; Tan F; Xie T; Chen W; Yu JP; Ye YP; Liao Z; Xu G; Lee B; Jiang YB; Li Z, 2026, 'Automated distillation of composition–processing–structure–performance linkages from fragmented and multi-modal materials literature', Materials and Design, 267, http://dx.doi.org/10.1016/j.matdes.2026.116250

Lyu Y; Zhou Y; Zhang Y; Yang Y; Zou B; Weng Q; Xie T; Cazorla C; Hao J; Yin J; Wu T, 2026, 'Fingerprinting organic molecules for the inverse design of two-dimensional hybrid perovskites with target energetics', Science Advances, 12, http://dx.doi.org/10.1126/sciadv.aeb4144

Tan F; Zhao Z; Jiang Y; Zhang W; Xie T; Chen W; Ma M; Liu Y; Ye Y; Xiao Z; Lei Q; Xu G; Ren J; Zhao Y; Li Z, 2026, 'Dual engine-driven strategy for advanced copper alloy design employing large language models', Acta Materialia, 306, http://dx.doi.org/10.1016/j.actamat.2025.121886

Liu X; Hu B; Liu P; Huang M; Li M; Wan Y; Hoex B; Xie T, 2026, 'Accelerating the discovery of high-efficiency donor–acceptor pairs in organic photovoltaics via SolarPCE-Net guided screening', Journal of Materials Chemistry A, 14, pp. 936 - 952, http://dx.doi.org/10.1039/d5ta04854k

Yin J; Lei Q; Yan W; Li Y; Xie T; Zhou S; Wang C; Hoex B; Long Q; Jiang C; Song M; Li Z; Wang Z, 2026, 'Unifying Composition and Process Design: A Heterogeneous Graph Neural Network for Discovering High-Performance Cu Alloys', Advanced Science, http://dx.doi.org/10.1002/advs.202524364

Zhao H; Xie T; Tao M; Hong Z; Luo H; Xie Q; Liu J; Shi C, 2026, 'Damage evolution of sandstone under cyclic impact loading and its influence on triaxial compression behavior', Construction and Building Materials, 506, pp. 145003, http://dx.doi.org/10.1016/j.conbuildmat.2025.145003

Chen Q; Lin S; Wang S; Huang X; Liang L; Lu J; Xie T; Cai X, 2025, 'Exploring the IL-21/IL-21R Signaling Pathway in Rheumatoid Arthritis: Implications for Synoviocyte Survival and Disease Progression', Immunological Investigations, 54, pp. 1421 - 1444, http://dx.doi.org/10.1080/08820139.2025.2542200

Zimmermann Y; Bazgir A; Al-Feghali A; Ansari M; Bocarsly J; Brinson LC; Chiang Y; Circi D; Chiu M-H; Daelman N; Evans ML; Gangan AS; George J; Harb H; Khalighinejad G; Khan ST; Klawohn S; Lederbauer M; Mahjoubi S; Mohr B; Moosavi SM; Naik A; Ozhan AB; Plessers D; Roy A; Schöppach F; Schwaller P; Terboven C; Ueltzen K; Wu Y; Zhu S; Janssen J; Li C; Foster I; Blaiszik B, 2025, '32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery', Machine Learning: Science and Technology, 6, pp. 030701, http://dx.doi.org/10.1088/2632-2153/ae011a

Wang Y; Zhang Z; Xie T; Liu Y; Zhang C; Li H; Feng R; Huang B; Liu Q; Wang N; Xing X; Han Y; Li X; Wang R; He J; Peng Z, 2025, 'Baseline profile peripheral Tfh cells predict immune-related adverse events in immune checkpoint inhibitor therapy of gastrointestinal cancer', Frontiers in Immunology, 16, pp. 1559275, http://dx.doi.org/10.3389/fimmu.2025.1559275

Xie T; Li W; Velisa G; Chen S; Meng F; Liaw PK; Tong Y, 2025, 'An overview of high‐throughput synthesis for advanced high‐entropy alloys', Materials Genome Engineering Advances, 3, http://dx.doi.org/10.1002/mgea.87

Wang S; Wan Y; Song N; Liu Y; Xie T; Hoex B, 2024, 'Automatically Generated Datasets: Present and Potential Self-Cleaning Coating Materials', Scientific Data, 11, http://dx.doi.org/10.1038/s41597-024-02983-0

Xie T; Wan Y; Zhou Y; Huang W; Liu Y; Linghu Q; Wang S; Kit C; Grazian C; Zhang W; Hoex B, 2024, 'Creation of a structured solar cell material dataset and performance prediction using large language models', Patterns, 5, http://dx.doi.org/10.1016/j.patter.2024.100955

Xie T; Wan Y; Wang H; Østrøm I; Wang S; He M; Deng R; Wu X; Grazian C; Kit C; Hoex B, 2024, 'Opinion Mining by Convolutional Neural Networks for Maximizing Discoverability of Nanomaterials', Journal of Chemical Information and Modeling, 64, pp. 2746 - 2759, http://dx.doi.org/10.1021/acs.jcim.3c00746

Liao B; Wu X; Wu W; Liu C; Ma S; Wang S; Xie T; Wang Q; Du Z; Shen W; Li X; Li W; Hoex B, 2023, 'Tube-type plasma-enhanced atomic layer deposition of aluminum oxide: Enabling record lab performance for the industry with demonstrated cell efficiencies >24%', Progress in Photovoltaics Research and Applications, 31, pp. 52 - 61, http://dx.doi.org/10.1002/pip.3607

Wang S; Xie T; Liang R; Zhang Y; Ma FJ; Payne D; Scardera G; Hoex B, 2022, 'An Artificial-Intelligence-Assisted Investigation on the Potential of Black Silicon Nanotextures for Silicon Solar Cells', ACS Applied Nano Materials, 5, pp. 11636 - 11647, http://dx.doi.org/10.1021/acsanm.2c02619

Conference Papers

Liu Y; Yang Z; Xie T; Ni J; Gao B; Li Y; Tang S; Ouyang W; Cambria E; Zhou D, 2026, 'ResearchBench: Benchmarking LLMs in Scientific Discovery via Inspiration-Based Task Decomposition', Association for Computational Linguistics (ACL), pp. 13187 - 13207, presented at Findings of the Association for Computational Linguistics: ACL 2026, http://dx.doi.org/10.18653/v1/2026.findings-acl.644

Zhang D; Wu J; Lei J; Che T; Li J; Xie T; Huang X; Zhang S; Pavone M; Li Y; Ouyang W; Zhou D, 2025, 'LLaMA-Berry: Pairwise Optimization for Olympiad-level Mathematical Reasoning via O1-like Monte Carlo Tree Search', in Proceedings of the 2025 Annual Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics Human Language Technologies Long Papers Naacl Hlt 2025, pp. 7315 - 7337, http://dx.doi.org/10.18653/v1/2025.naacl-long.375

Yang Z; Liu W; Gao B; Xie T; Li Y; Ouyang W; Poria S; Cambria E; Zhou D, 2025, 'MOOSE-CHEM: LARGE LANGUAGE MODELS FOR REDISCOVERING UNSEEN CHEMISTRY SCIENTIFIC HYPOTHESES', in 13th International Conference on Learning Representations Iclr 2025, pp. 94875 - 94901

Yang Z; Liu W; Gao B; Liu Y; Li W; Xie T; Bing L; Ouyang W; Cambria E; Zhou D, 2025, 'MOOSE-Chem2: Exploring LLM Limits in Fine-Grained Scientific Hypothesis Discovery via Hierarchical Search', in Advances in Neural Information Processing Systems, pp. 98931 - 98962

Xie T; Zhang H; Wang S; Wan Y; Razzak I; Kit C; Zhang W; Hoex B, 2024, 'ByteScience: Bridging Unstructured Scientific Literature and Structured Data with Auto Fine-tuned Large Language Model in Token Granularity', in IEEE International Conference on Data Mining Workshops Icdmw, pp. 907 - 911, http://dx.doi.org/10.1109/ICDMW65004.2024.00126

Ye Y; Ren J; Wang S; Wan Y; Razzak I; Hoex B; Wang H; Xie T; Zhang W, 2024, 'Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model', in Advances in Neural Information Processing Systems

Preprints

Lv T; Chen A; Xie F; Wu C; Meng J; Zhou D; Wang Y; Hoex B; Zhong Z; Xie T, 2026, AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Crystalline Materials, http://dx.doi.org/10.48550/arxiv.2510.04704

Bran AM; Xie T; Pranesh S; Meng J; Nguyen XV; Goumaz J; Segura DM; Xu R; Zhou D; Zhang W; Hoex B; Schwaller P, 2026, MiST: Understanding the Role of Mid-Stage Scientific Training in Developing Chemical Reasoning Models, http://dx.doi.org/10.48550/arxiv.2512.21231

Hu M; Ma C; Li W; Xu W; Wu J; Hu J; Li T; Zhuang G; Liu J; Lu Y; Chen Y; Zhang C; Tan C; Ying J; Wu G; Gao S; Chen P; Lin J; Wu H; Chen L; Wang F; Zhang Y; Zhao X; Tang F; Su E; Ning J; Liu X; Du Y; Ji C; Jiang P; Tang C; Huang Z; Liu J; Wei J; Yang Y; Zhang X; Wang G; Yang Y; Xu H; Chen Z; Wang Y; Tang C; Wu J; Ren Y; Yan S; Wang Z; Xu Z; Su S; Sun S; Zhao R; Zhang Z; Yang D; Wei J; Wang J; Xu J; Yan J; Tang W; Zhu H; Liu Y; Wang F; Shen Y; Ji Y; Su Y; Xie T; Shan H; Feng C-M; Hou Z; Song D; Liu L; Huang Y; Yu L; Fu B; Wang S; Li X; Hu X; Gu Y; Fei B; Wang B; Cao Y; Shen M; Xu J; Duan H; Yan F; Hao H; Li J; Du J; Wang Y; Razzak I; Deng Z; Zhang C; Wu L; He C; Lu Z; Huang J; Shao W; Liu Y; Luo S; Xin Y; Liu X; Ling F; Li Y; Wang A; Sun S; Zheng Q; Dong N; Fu T; Zhou D; Lu Y; Zhang W; Ye J; Cai J; Chen Y; Ouyang W; Qiao Y; Ge Z; Tang S; He J; Song C; Bai L; Zhou B, 2025, A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers, https://arxiv.org/abs/2508.21148v2

Yang Z; Wan Y; Yan S; Matsuda Y; Xie T; Hoex B; Song L, 2025, DrugMCTS: a drug repurposing framework combining multi-agent, RAG and Monte Carlo Tree Search, http://dx.doi.org/10.48550/arxiv.2507.07426

Zhang S; Yang S; Xie T; Xue X; Hu Z; Li R; Qu W; Yin Z; Fu T; Hu D; Bran AM; Ran N; Hoex B; Zuo W; Schwaller P; Ouyang W; Bai L; Zhang Y; Duan L; Tang S; Zhou D, 2025, Position: Intelligent Science Laboratory Requires the Integration of Cognitive and Embodied AI, http://dx.doi.org/10.48550/arxiv.2506.19613

Wu M; Wang Y; Ming Y; An Y; Wan Y; Chen W; Lin B; Li Y; Xie T; Zhou D, 2025, CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning, https://arxiv.org/abs/2506.07551v2

Xie T; Wan Y; Liu Y; Zeng Y; Wang S; Zhang W; Grazian C; Kit C; Ouyang W; Zhou D; Hoex B, 2025, DARWIN 1.5: Large Language Models as Materials Science Adapted Learners, http://dx.doi.org/10.48550/arxiv.2412.11970

Ye Y; Ren J; Wang S; Wan Y; Razzak I; Hoex B; Wang H; Xie T; Zhang W, 2025, Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model, http://dx.doi.org/10.48550/arxiv.2404.03080

Xie T; Zhang H; Wang S; Wan Y; Razzak I; Kit C; Zhang W; Hoex B, 2024, ByteScience: Bridging Unstructured Scientific Literature and Structured Data with Auto Fine-tuned Large Language Model in Token Granularity, http://dx.doi.org/10.48550/arxiv.2411.12000

Zhang D; Wu J; Lei J; Che T; Li J; Xie T; Huang X; Zhang S; Pavone M; Li Y; Ouyang W; Zhou D, 2024, LLaMA-Berry: Pairwise Optimization for O1-like Olympiad-Level Mathematical Reasoning, http://dx.doi.org/10.48550/arxiv.2410.02884

Wan Y; Xie T; Wu N; Zhang W; Kit C; Hoex B, 2024, From Tokens to Materials: Leveraging Language Models for Scientific Discovery, http://dx.doi.org/10.48550/arxiv.2410.16165

Wan Y; Liu Y; Ajith A; Grazian C; Hoex B; Zhang W; Kit C; Xie T; Foster I, 2024, SciQAG: A Framework for Auto-Generated Science Question Answering Dataset with Fine-grained Evaluation, http://dx.doi.org/10.48550/arxiv.2405.09939

Xie T; Wan Y; Huang W; Yin Z; Liu Y; Wang S; Linghu Q; Kit C; Grazian C; Zhang W; Razzak I; Hoex B, 2023, DARWIN Series: Domain Specific Large Language Models for Natural Science, http://dx.doi.org/10.48550/arxiv.2308.13565

Xie T; Wan Y; Huang W; Zhou Y; Liu Y; Linghu Q; Wang S; Kit C; Grazian C; Zhang W; Hoex B, 2023, Large Language Models as Master Key: Unlocking the Secrets of Materials Science with GPT, http://dx.doi.org/10.48550/arxiv.2304.02213

Xie T; Wan Y; Zhou Y; Huang W; Liu Y; Linghu Q; Wang S; Kit C; Grazian C; Zhang W; Hoex B, 2023, Large Language Models as Master Key: Unlocking the Secrets of Materials Science, http://dx.doi.org/10.2139/ssrn.4534137

Xie T; Wan Y; Li W; Linghu Q; Wang S; Cai Y; Liu H; Kit C; Grazian C; Hoex B, 2022, Interdisciplinary Discovery of Nanomaterials Based on Convolutional Neural Networks, http://dx.doi.org/10.48550/arxiv.2212.02805

Xie T; Wan Y; Liu Y; Zeng Y; Wang S; Zhang W; Grazian C; Kit C; Ouyang W; Zhou D; Hoex B, Large Language Models as Materials Science Adapted Learners, http://dx.doi.org/10.21203/rs.3.rs-6752901/v1

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