#molecular property prediction
5 papers · 1 filter
TopoFormer: Topology Meets Attention for Graph Learning
Md Joshem Uddin, Astrit Tola, Cuneyt Gurcan Akcora +1
The paper introduces TopoFormer, a framework that converts graph topology into ordered token sequences via a Topo-Scan module and processes them with a Transformer to obtain effici…
When Does Explicit View Routing Work? A Controlled Study of Multi-View Graph-Text Alignment
Xiao Yue, Guangzhi Qu
The paper conducts controlled experiments on multi‑view graph‑text alignment to determine when explicit view routing improves retrieval of graph labels and molecular properties, sh…
Implementations of Quantum and Classical Topology-Aligned Architectures for Molecular Property Prediction
James T. Pegg, Hubert Okadome Valencia, Ronin Wu
The paper introduces topology‑aligned architectures that map molecular bond graphs onto learnable units, implemented as a variational quantum circuit (Iso‑QGNN) and a matching clas…
Improving Molecular Property Prediction in Small Language Models Using Graph-based Tools
Konstantinos Bougiatiotis, Dimitrios Kelesis, Georgios Paliouras
The paper proposes a Context‑Augmented Prompting framework that lets small language models query a graph neural network expert for structural hints and explanatory subgraphs, impro…
Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction
Cameron Gruich, Weichi Yao, Yixin Wang +1
The paper introduces PG‑EVIKAL, a method that refines molecular property predictions at test time by fusing predictions with labels of similar training molecules, using evidential…