arXiv AI

Visualizing Graph-to-Answer Mechanism Recovery in Materials-Science Hypothesis Generation

arXiv:2608. 04170v1 Announce Type: cross Abstract: AI co-scientists can generate fluent materials-science hypotheses, but fluency does not show that an answer preserves a scientifically meaningful mechanism.

arXiv AI
Jun 18

Externalizing Research Synthesis and Validation in AI Scientists through a Research Harness

arXiv:2606. 18874v1 Announce Type: new Abstract: AI systems can increasingly automate scientific workflows, but the reasoning that links prior evidence, generated ideas, experiments and final claims often remains implicit inside model inference.

By Zijian Wang, Hanqi Li, Ziyue Yang, Zijian Hu, Shenghan Zuo, Yunzhe Zhang, Da Ma, Danyu Luo, Chenrun Wang, Jing Peng, Tiancheng Huang, Sijia Guo, Huayang Wang, Zichen Zhu, Senyu Han, Yilu Cao, Kai Yu, Lu Chen
arXiv AI
Jun 6

AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations

arXiv:2605. 26179v2 Announce Type: replace-cross Abstract: Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting algorithms when convergence stalls, revising plans when unexpected physics emerges, and inserting steps as intermediate results reshape the problem.

By Penghui Yang, Zhonghan Zhang, Yue Li, Xinrun Wang, Yanchen Deng, Yuhao Lu, Bijun Tang, Zheng Liu, Bo An
arXiv AI
Jun 9

MatMind: A Structure-Activity Knowledge-Driven Generative Foundation Model for Materials Science

arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.

By Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu, Xiaoyu Wu, Rongyan Wang, Linjing Li, Dajun Zeng, Yudong Yao, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
arXiv AI
Aug 6

EviGraph: Evidence-Guided Autonomous Research Agents

arXiv:2608. 04738v1 Announce Type: new Abstract: Autonomous research agents can generate hypotheses, execute experiments, and draft manuscripts, yet their outputs often contain unsupported claims and inconsistencies between research questions, experiments, results, and conclusions.

By Zhenjiang Ren, Ruiji Li, Xujing Zhang, Ziliang Pang, Shuo Ren, Jiajun Zhang
arXiv AI
Jun 2

Language-Native Materials Processing Design by Lightly Structured Text Database and Reasoning Large Language Model

arXiv:2509. 06093v4 Announce Type: replace-cross Abstract: Materials synthesis procedures are predominantly documented as narrative text in papers, protocols, and laboratory records, placing them beyond the reach of conventional data-driven optimization frameworks.

By Yuze Liu, Zhaoyuan Zhang, Xiangsheng Zeng, Yihe Zhang, Leping Yu, Liu Yang, Lejia Wang, Xi Yu