93 citations · 205 across the 16 of their papers we have counts for
4 papers · 1 filter
A community-powered search of machine learning strategy space to find NMR property prediction models
Lars A. Bratholm, Will Gerrard, Brandon Anderson +26
The rise of machine learning (ML) has created an explosion in the potential strategies for using data to make scientific predictions. For physical scientists wishing to apply ML st…
Integrated VAC: A robust strategy for identifying eigenfunctions of dynamical operators
Chatipat Lorpaiboon, Erik Henning Thiede, Robert J. Webber +2
One approach to analyzing the dynamics of a physical system is to search for long-lived patterns in its motions. This approach has been particularly successful for molecular dynami…
Error bounds for dynamical spectral estimation
Robert J. Webber, Erik H. Thiede, Douglas Dow +2
Dynamical spectral estimation is a well-established numerical approach for estimating eigenvalues and eigenfunctions of the Markov transition operator from trajectory data. Althoug…
The general theory of permutation equivarant neural networks and higher order graph variational encoders
Erik Henning Thiede, Truong Son Hy, Risi Kondor
Previous work on symmetric group equivariant neural networks generally only considered the case where the group acts by permuting the elements of a single vector. In this paper we…