6 papers
Agentic Fusion of Large Atomic and Language Models to Accelerate Superconductor Discovery
Mingze Li, Yu Rong, Songyou Li +16
Artificial intelligence has accelerated materials discovery through high-throughput prediction and generation, yet the decision problem remains a formidable bottleneck. While curre…
DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
Liang Wang, Yu Rong, Tingyang Xu +7
Molecular structure elucidation from spectra is a fundamental challenge in molecular science. Conventional approaches rely heavily on expert interpretation and lack scalability, wh…
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey
Zhixun Li, Bin Cao, Rui Jiao +9
Materials are the foundation of modern society, underpinning advancements in energy, electronics, healthcare, transportation, and infrastructure. The ability to discover and design…
A Survey of Graph Transformers: Architectures, Theories and Applications
Chaohao Yuan, Kangfei Zhao, Ercan Engin Kuruoglu +6
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-sm…
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
Liang Wang, Shaozhen Liu, Yu Rong +3
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. Howe…
Diffusion Models for Molecules: A Survey of Methods and Tasks
Liang Wang, Chao Song, Zhiyuan Liu +3
Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant…