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: D17.00009 : Unifying atom-centered descriptions and message-passing machine learning schemes
5:24 PM–5:36 PM
Presenter:
Jigyasa Nigam
(Ecole Polytechnique Federale de Lausanne)
Authors:
Jigyasa Nigam
(Ecole Polytechnique Federale de Lausanne)
Michele Ceriotti
(Ecole Polytechnique Federale de Lausanne)
In this talk, I will present a generalization of the ACDC framework to simultaneously include information on multiple centers and their connectivities. This extension naturally includes the essence of message-passing and serves to unify MP models within the parlance of ACDCs. I will show examples that highlight how a common language reveals close connections between independent developments and helps understand information propagation and identify the roles of different ingredients of successful ML models, leading to a unified and systematically understandable theory of atomistic ML.
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