ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery

no code implementations • 7 Nov 2022 • Andac Demir, Baris Coskunuzer, Ignacio Segovia-Dominguez, Yuzhou Chen, Yulia Gel, Bulent Kiziltan

In computer-aided drug discovery (CADD), virtual screening (VS) is used for identifying the drug candidates that are most likely to bind to a molecular target in a large library of compounds.

Drug Discovery Graph Ranking

TAMP-S2GCNets: Coupling Time-Aware Multipersistence Knowledge Representation with Spatio-Supra Graph Convolutional Networks for Time-Series Forecasting

no code implementations • ICLR 2022 • Yuzhou Chen, Ignacio Segovia-Dominguez, Baris Coskunuzer, Yulia Gel

Graph Neural Networks (GNNs) are proven to be a powerful machinery for learning complex dependencies in multivariate spatio-temporal processes.

Multivariate Time Series Forecasting Time Series +1

Unsupervised Space-Time Clustering using Persistent Homology

no code implementations • 25 Oct 2019 • Umar Islambekov, Yulia Gel

This paper presents a new clustering algorithm for space-time data based on the concepts of topological data analysis and in particular, persistent homology.

Clustering Topological Data Analysis