2 papers
cond-mat.mtrl-sci2024
PDDFormer: Pairwise Distance Distribution Graph Transformer for Crystal Material Property Prediction
Xiangxiang Shen, Zheng Wan, Lingfeng Wen +7
Crystal structures can be simplified as a periodic point set that repeats across three-dimensional space along an underlying lattice. Traditionally, crystal representation methods…
cs.LG2023
CTAGE: Curvature-Based Topology-Aware Graph Embedding for Learning Molecular Representations
Yili Chen, Zhengyu Li, Zheng Wan +2
AI-driven drug design relies significantly on predicting molecular properties, which is a complex task. In current approaches, the most commonly used feature representations for tr…