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:2602. 15353v3 Announce Type: replace-cross Abstract: Large pretrained language models and neural reasoning systems have advanced many natural language tasks, yet they remain challenged by knowledge-intensive queries that require precise, structured multi-hop inference.
By Rong Fu, Yang Li, Zeyu Zhang, Jiekai Wu, Yaohua Liu, Shuaishuai Cao, Yangchen Zeng, Yuhang Zhang, Xiaojing Du, Simon Fong
arXiv:2608.30109v1 Announce Type: new
Abstract: Large Language Models (LLMs) trained on extensive scientific research are increasingly integrated as assistants for scientific discovery. However, most...
By Shrinidhi Kumbhar Santosh Mashetty Divij Handa Kevin Coutinho, Siddharth Sambhaji Ghule, Chitta Baral
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.
By Shashwat Sourav, Subhadeep Pal, Markus J. Buehler, Sanjay Das, Fiona Y. Wang, Dominik Soos, Tirthankar Ghosal
arXiv:2607. 14114v1 Announce Type: cross Abstract: Graph learning under distribution shift presents a persistent challenge, where models adapt to new graphs with limited or even no supervision.
By Haohua Niu, Xingtong Yu, Yang Liu, Junfeng Fang, Xuanting Xie, Jie Tan, Zhongjian Zhang, Hong Cheng, Yuan Fang
HyGRAIL is a framework for discovering scientific hypotheses in incomplete knowledge graphs by combining a graph neural network (GNN) triage with large language model (LLM) review. The GNN scores candidate hypotheses and routes only ambiguous cases to the LLM, which receives structured evidence from the graph converted into natural language. Experiments on MatKG show HyGRAIL achieves the highest F1 score, improves over baselines, and cuts LLM calls by over 54%.
By Yihang Sun, Zhihan Zhu, Zhiyuan Jiang, Jingyi Ge, Zixuan Li, Jiaxuan You
arXiv:2606. 18089v1 Announce Type: new Abstract: Post-training pipelines that combine supervised fine-tuning (SFT) with reinforcement learning (RL) have emerged as the key recipe for transforming large language models (LLMs) into robust reasoners.
By Lingjing Kong, Xin Liu, Guangyi Chen, Martin Q. Ma, Xiangchen Song, Yuekai Sun, Mikhail Yurochkin, Taylor W. Killian, Ruslan Salakhutdinov, Kun Zhang, Eric P. Xing, Zhengzhong Liu
arXiv:2601. 15158v4 Announce Type: replace-cross Abstract: Transformers trained via Reinforcement Learning (RL) with outcome-based supervision can spontaneously develop the ability to generate intermediate reasoning steps (Chain-of-Thought).
By Yuval Ran-Milo, Yotam Alexander, Shahar Mendel, Nadav Cohen
The thesis presents AI frameworks that accelerate crystalline materials discovery by tackling both crystal property prediction and crystal structure generation. It introduces CrysXPP, CrysGNN, and CrysMMNet for efficient, data‑sparse property prediction using graph autoencoding, self‑supervised pretraining, and multimodal learning. For generation, TGDMat is a text‑guided diffusion model that jointly learns lattice parameters, atomic types, and coordinates, enabling valid, stable, and conditionally generated periodic materials.
By Kishalay Das
Scientific knowledge graphs organize entities and relations extracted from scientific literature, but they remain inherently incomplete. Missing typed links in such graphs can therefore represent plau...
This thesis develops robust and efficient AI frameworks for accelerating crystalline materials discovery by addressing both major stages of the materials-design pipeline: crystal property prediction a...
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