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
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:2609.01076v1 Announce Type: cross
Abstract: Crystal generators can now propose periodic structures, but their control interfaces remain poorly matched to the mixed descriptors used in materials...
By Wentao Li
Crystal generators can now propose periodic structures, but their control interfaces remain poorly matched to the mixed descriptors used in materials design. Text provides a compact way to combine com...
arXiv:2608.29610v1 Announce Type: new
Abstract: The current alignment tuning paradigm for Large Language Models (LLMs) prioritizes surface-level behaviors -- fluency, safety, and tonal consistency. W...
By Chenghao Yang
arXiv:2605. 17254v3 Announce Type: replace Abstract: Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures according to desired properties.
By Yanjie Li, Jian Xu, Xu-Yao Zhang, Shiming Xiang, Nian Ran, Weijun Li, Cheng-Lin Liu