Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session D17: Disorder and Fluctuations in Chemical Physics II
3:00 PM–5:48 PM,
Monday, March 6, 2023
Room: Room 209
Sponsoring
Unit:
DCP
Chair: Rakesh Singh, IISER Tirupati
Abstract: D17.00007 : A machine learning route to identify the shape of metal nanoparticles
5:00 PM–5:12 PM
Presenter:
Franck Jolibois
(LPCNO - Université de Toulouse - UT3 - INSA - CNRS)
Authors:
Franck Jolibois
(LPCNO - Université de Toulouse - UT3 - INSA - CNRS)
Romuald Poteau
(LPCNO - Université de Toulouse - UT3 - INSA - CNRS)
Timothée Fages
(LRGP - CNRS - Université de Lorraine)
Four different supervised artificial neural networks were trained, tested, and submitted to a challenging dataset that were based on two different structural descriptors, Coulomb matrices, and radial distribution functions (RDFs). Each model is trained with hundreds of 3D models of nanoparticles that belong to eleven structural classes.
The best model that was tested allowed to classify nanoparticles based on its discretized RDF profile and its first derivative. 100% accuracy is reached on the test phase, and up to 70% accuracy is obtained on the challenging dataset. This last dataset was made of compounds that have global shapes significantly different from the training set. However, some nonobvious structural patterns make them related to the eleven classes learned by the ANNs. After some adaptation, this strategy may open the way to the recognition of nanoparticles based on experimental neutron or X-ray diffraction data.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700