15 citations · 35 across the 3 of their papers we have counts for
4 papers
Learned Force Fields Are Ready For Ground State Catalyst Discovery
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose +6
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces fro…
Large-scale graph representation learning with very deep GNNs and self-supervision
Ravichandra Addanki, Peter W. Battaglia, David Budden +8
Effectively and efficiently deploying graph neural networks (GNNs) at scale remains one of the most challenging aspects of graph representation learning. Many powerful solutions ha…
Graph Networks with Spectral Message Passing
Kimberly Stachenfeld, Jonathan Godwin, Peter Battaglia
Graph Neural Networks (GNNs) are the subject of intense focus by the machine learning community for problems involving relational reasoning. GNNs can be broadly divided into spatia…
Learning to Simulate Complex Physics with Graph Networks
Alvaro Sanchez-Gonzalez, Jonathan Godwin, Tobias Pfaff +3
Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and…