5 papers
MolX: Enhancing Large Language Models for Molecular Understanding With A Multi-Modal Extension
Khiem Le, Zhichun Guo, Kaiwen Dong +8
Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understandi…
Node Duplication Improves Cold-start Link Prediction
Zhichun Guo, Tong Zhao, Yozen Liu +5
Graph Neural Networks (GNNs) are prominent in graph machine learning and have shown state-of-the-art performance in Link Prediction (LP) tasks. Nonetheless, recent studies show tha…
ChemHGNN: A Hierarchical Hypergraph Neural Network for Reaction Virtual Screening and Discovery
Xiaobao Huang, Yihong Ma, Anjali Gurajapu +4
Reaction virtual screening and discovery are fundamental challenges in chemistry and materials science, where traditional graph neural networks (GNNs) struggle to model multi-react…
Artificial Intelligence in Spectroscopy: Advancing Chemistry from Prediction to Generation and Beyond
Kehan Guo, Yili Shen, Gisela Abigail Gonzalez-Montiel +8
The rapid advent of machine learning (ML) and artificial intelligence (AI) has catalyzed major transformations in chemistry, yet the application of these methods to spectroscopic a…
Pure Message Passing Can Estimate Common Neighbor for Link Prediction
Kaiwen Dong, Zhichun Guo, Nitesh V. Chawla
Message Passing Neural Networks (MPNNs) have emerged as the {\em de facto} standard in graph representation learning. However, when it comes to link prediction, they often struggle…