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

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

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

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

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; 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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