By Mr Tong Xie

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; 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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