Xuye Liu

Huan Zhang, Yizhan Li, Wenhao Huang et al. · mila

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Zijian Chen, Xueguang Ma, Shengyao Zhuang et al.

Deep-Research agents, which integrate large language models (LLMs) with search tools, have shown success in improving the effectiveness of handling complex queries that require iterative search planning and reasoning over search results. Evaluations on current benchmarks like BrowseComp relies on black-box live web search APIs, have notable limitations in (1) fairness: dynamic and opaque web APIs hinder fair comparisons and reproducibility of deep research methods; (2) transparency: lack of control over the document corpus makes it difficult to isolate retriever contributions. In other words, the current evaluations may compare a complete deep research system at a given time, but they do not foster well-controlled experiments to provide insights into the capability of underlying deep research LLMs. To address these challenges, we introduce BrowseComp-Plus, a benchmark derived from BrowseComp, employing a fixed, carefully curated corpus. Each query in BrowseComp-Plus includes human-verified supporting documents and mined challenging negatives, enabling controlled experimentation. The benchmark is shown to be effective in distinguishing the performance of deep research systems. For instance, the open-source model Search-R1, when paired with the BM25 retriever, achieves 3.86% accuracy, whereas the GPT-5 achieves 55.9%. Integrating the GPT-5 with the Qwen3-Embedding-8B retriever further enhances its accuracy to 70.1% with fewer search calls. This benchmark allows comprehensive evaluation and disentangled analysis of deep research agents and retrieval methods, fostering insights into retrieval effectiveness, citation accuracy, and context engineering in Deep-Research system.

Yimu Wang, Xuye Liu, Wei Pang et al.

Recent advances in diffusion models have revolutionized video generation, offering superior temporal consistency and visual quality compared to traditional generative adversarial networks-based approaches. While this emerging field shows tremendous promise in applications, it faces significant challenges in motion consistency, computational efficiency, and ethical considerations. This survey provides a comprehensive review of diffusion-based video generation, examining its evolution, technical foundations, and practical applications. We present a systematic taxonomy of current methodologies, analyze architectural innovations and optimization strategies, and investigate applications across low-level vision tasks such as denoising and super-resolution. Additionally, we explore the synergies between diffusionbased video generation and related domains, including video representation learning, question answering, and retrieval. Compared to the existing surveys (Lei et al., 2024a;b; Melnik et al., 2024; Cao et al., 2023; Xing et al., 2024c) which focus on specific aspects of video generation, such as human video synthesis (Lei et al., 2024a) or long-form content generation (Lei et al., 2024b), our work provides a broader, more updated, and more fine-grained perspective on diffusion-based approaches with a special section for evaluation metrics, industry solutions, and training engineering techniques in video generation. This survey serves as a foundational resource for researchers and practitioners working at the intersection of diffusion models and video generation, providing insights into both the theoretical frameworks and practical implementations that drive this rapidly evolving field. A structured list of related works involved in this survey is also available on https://github.com/Eyeline-Research/Survey-Video-Diffusion.

Xuye Liu, Dakuo Wang, April Wang et al.

Jupyter notebook allows data scientists to write machine learning code together with its documentation in cells. In this paper, we propose a new task of code documentation generation (CDG) for computational notebooks. In contrast to the previous CDG tasks which focus on generating documentation for single code snippets, in a computational notebook, one documentation in a markdown cell often corresponds to multiple code cells, and these code cells have an inherent structure. We proposed a new model (HAConvGNN) that uses a hierarchical attention mechanism to consider the relevant code cells and the relevant code tokens information when generating the documentation. Tested on a new corpus constructed from well-documented Kaggle notebooks, we show that our model outperforms other baseline models.

April Yi Wang, Dakuo Wang, Jaimie Drozdal et al.

Computational notebooks allow data scientists to express their ideas through a combination of code and documentation. However, data scientists often pay attention only to the code, and neglect creating or updating their documentation during quick iterations. Inspired by human documentation practices learned from 80 highly-voted Kaggle notebooks, we design and implement Themisto, an automated documentation generation system to explore how human-centered AI systems can support human data scientists in the machine learning code documentation scenario. Themisto facilitates the creation of documentation via three approaches: a deep-learning-based approach to generate documentation for source code, a query-based approach to retrieve online API documentation for source code, and a user prompt approach to nudge users to write documentation. We evaluated Themisto in a within-subjects experiment with 24 data science practitioners, and found that automated documentation generation techniques reduced the time for writing documentation, reminded participants to document code they would have ignored, and improved participants' satisfaction with their computational notebook.