Enhancing Generalizability in Static and Temporal Link Prediction with Applications in Drug Discovery
Dissertation defense
Ayan Chatterjee
PhD Student, Network Science Institute, Northeastern University
Past Talk
Hybrid
Wednesday
Dec 4, 2024
Watch video
3:00 pm
EST
2nd Floor Conference Rm
2nd Floor Conference Rm
Virtual
2nd Floor Conference Rm
177 Huntington Ave.
11th floor
Devon House
58 St Katharine's Way
London E1W 1LP, UK
Online
Register here
Link prediction, i.e., the task of predicting connections between nodes in a graph, is fundamental to graph machine learning and has applications ranging from drug discovery and disease characterization to recommender systems. Despite commendable progress on this problem, state-of-the-art models often perform poorly in predicting links for low-degree or newly introduced nodes. This limits their generalizability when used in real-world scenarios. In this dissertation, I address these challenges by developing novel and generalizable methods for link prediction with empirical studies on drug-target and protein-protein interaction networks. First, I propose a solution to the ”cold-start” problem in recommender systems, i.e., link prediction for isolated nodes in an inductive setting. Unsupervised Pre-training of Node Attributes (UPNA) uses external knowledge sources (outside the training graph) to learn node representations. These node representations improve link prediction performance on never-before-seen nodes. Second, I introduce a negative sampling method that combines negative samples derived from network hop distance with UPNA to improve generalization in predicting drug-target interactions. Third, I develop another negative sampling method that captures the underlying complementarity mechanisms in protein-protein interactions. These topological negatives in combination with UPNA improve both the generalizability of predictions for protein-protein interaction networks and their transferability to peptides. Finally, I formulate a method to modify the existing temporal link prediction models to improve their generalizability by aligning the node embedding spaces of two disjoint temporal graphs through the structural embedding space, which paves a path forward to a foundation model for temporal graphs.
About the speaker
About the speaker
Ayan (he/him) is a sixth year PhD student working with Professor Tina Eliassi-Rad. He is interested in graph machine learning, specifically link prediction, graph embeddings, applying network science in graph machine learning, and biological networks. He got his Bachelor of Electronics & Telecommunication Engineering from Jadavpur University, India and holds a Master's degree in Electronic Systems Engineering from the Indian Institute of Science. Prior to joining NetSI, Ayan was working at NVIDIA Graphics, developing and optimizing GPU architectures for AI and video processing applications.
Ayan (he/him) is a sixth year PhD student working with Professor Tina Eliassi-Rad. He is interested in graph machine learning, specifically link prediction, graph embeddings, applying network science in graph machine learning, and biological networks. He got his Bachelor of Electronics & Telecommunication Engineering from Jadavpur University, India and holds a Master's degree in Electronic Systems Engineering from the Indian Institute of Science. Prior to joining NetSI, Ayan was working at NVIDIA Graphics, developing and optimizing GPU architectures for AI and video processing applications.