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

Date
Jul 11, 2024
Time
2:00 PM - 4:00 PM
Speaker
Ramón Alain Miranda Quintana
Affiliation
Department of Chemistry, University of Florida
Series
TUD nanoSeminar
Language
en
Main Topic
Physik
Other Topics
Physik
Host
Arezoo Dianat
Description
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.
Links

Last modified: Jul 15, 2024, 7:39:57 AM

Location

TUD Materials Science - HALHallwachsstraße301069Dresden
Homepage
https://navigator.tu-dresden.de/etplan/hal/00

Organizer

TUD Institute for Materials ScienceHallwachsstr.301069Dresden
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