"Machine learning in chemistry and beyond" (ChE-651) seminar by Simon Batzner "Equivariant Interatomic Potentials"


Event details

Date 24.05.2022 15:1516:15  
Speaker Simon is a PhD student in Applied Mathematics at Harvard. While interested in far too many things for his own good, his research focuses on building deep learning systems for applications in computational physics and chemistry. Before joining Harvard, he worked on machine learning at MIT and on the NASA mission SOFIA. In his free time, you can find him playing soccer, hiking, and swimming. He comes to Harvard having finished his Master's at MIT. He is originally from beautiful Illertissen, Germany. 
Location Online
Category Conferences - Seminars
Event Language English
Representations of atomistic structures for machine learning must transform predictably under the geometric transformations of 3D space, in particular rotation, translation, and reflection as well as permutation of atoms of the same species. This requirement has traditionally been satisfied by operating on descriptors of the atomistic geometry that remain invariant under the actions of the Euclidean group E(3), starting from the Lennard-Jones potential all the way to today's machine learning approaches. In this talk, I will discuss our efforts on generalizing the concept of invariant representations to the broader class of equivariant representations and will demonstrate how this leads to order-of-magnitude improvements in accuracy, sample efficiency and generalization. The talk will discuss in particular the Neural Equivariant Interatomic Potential (NequIP) [1] and show applications to a variety of molecular and materials systems including small molecules, water, a catalytic surface reaction, glass formation of a lithium phosphate, and Li diffusion in a superionic conductor. I will discuss then the discovery of a remarkably enhanced power-law behaviour of the loss of equivariant interatomic potentials. Finally, I will show our recent efforts to scale equivariant neural networks to large-scale systems through the strictly local equivariant interatomic potential Allegro [2] and show how this allows us to simulate a 100-million-atom Molecular Dynamics simulation. I will conclude by outlining our current theoretical understanding of equivariant interatomic potentials as well as open research  questions. 
[1] In print, Nature Communications, Preprint: arxiv.org/abs/2101.03164
[2] Preprint: arxiv.org/abs/2204.05249 

Practical information

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  • Free


  • Kevin Maik Jablonka, Solène Oberli, Puck van Gerwen


  • Kevin Maik Jablonka, Solène Oberli, Puck van Gerwen