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1
Intro
2
Machine learning for understanding dynamics
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Atomistic modeling methods evolution
4
Limitations of Current ML Functionals
5
Nonlocal Features for Exchange Energy
6
Model and Training Details
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What is the derivative discontinuity?
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Dynamic problems require dynamic solutions
9
Computing forces for molecular dynamics
10
Symmetry-Aware Machine Learning Force Fields
11
E(3) equivariance allows to capture 3D geometry
12
NequIP: E(3)-equivariant Neural Interatomic Potentials
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Long MD simulation stability
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Allegro's two-track architecture
15
Allegro accuracy and scalability
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Allegro: Large-scale dynamics
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Selecting optimal training sets
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FLARE Bayesian Force Fields
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FLARE on the fly active learning
20
Phase transitions in 2D stanene
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ML force fields for transition metals
22
Micron-scale heterogeneous reaction dynamics
23
Evolution of Li anode-electrolyte interface
Description:
Explore a comprehensive lecture on uncertainty-aware machine learning models for many-body atomic interactions presented by Boris Kozinsky from Harvard University. Delve into the evolution of atomistic modeling methods, limitations of current ML functionals, and innovative approaches like nonlocal features for exchange energy. Discover symmetry-aware machine learning force fields, including E(3)-equivariant neural interatomic potentials and the Allegro architecture. Examine FLARE Bayesian Force Fields and their application in on-the-fly active learning. Investigate the use of ML force fields for transition metals and micron-scale heterogeneous reaction dynamics. Gain insights into selecting optimal training sets and simulating large-scale dynamics, including phase transitions in 2D stanene and the evolution of Li anode-electrolyte interfaces.

Uncertainty-Aware Machine Learning Models of Many-Body Atomic Interactions

Institute for Pure & Applied Mathematics (IPAM)
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