Gather and conquer: the power of multiple (simultaneous) comparisons

Datum

11.07.2024

Zeit

14:00 - 16:00

Sprecher

Ramón Alain Miranda Quintana

Zugehörigkeit

Department of Chemistry, University of Florida

Serie

TUD nanoSeminar

Sprache

en

Hauptthema

Physik

Andere Themen

Physik

Host

Arezoo Dianat

Beschreibung

Summary: Unsupervised techniques are central to dissecting large volumes of data with minimal user input. Despite their variety, unsupervised approaches are almost invariably built on a similarity or difference metric that allows comparing pairs of molecules. However, this basic idea faces an apparently insurmountable problem: when we want to compare N molecules or conformations, we need to perform O(N2) operations. Hence, this scaling can greatly interfere with our need to model ever increasing molecular sets. We recently proposed an alternative way of building similarity indices that bypasses this problem. Our instant similarity (iSIM) indices are defined over an arbitrary number of objects, and can thus compare N molecules with an unprecedented O(N) scaling. This has paved the way to several applications, including more efficient diversity selection methods, and novel ways to explore and represent large sectors of chemical space. Here we will be discussing one of the most enticing applications based on our indices: the development of highly-efficient clustering algorithms. We will present our novel sampling and clustering methods, that allow tackling very large sections of chemical space.

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Letztmalig verändert: 15.07.2024, 07:39:57