444 citations · 554 across the 9 of their papers we have counts for
9 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…
Pre-training via Denoising for Molecular Property Prediction
Sheheryar Zaidi, Michael Schaarschmidt, James Martens +6
Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we descr…
Automap: Towards Ergonomic Automated Parallelism for ML Models
Michael Schaarschmidt, Dominik Grewe, Dimitrios Vytiniotis +8
The rapid rise in demand for training large neural network architectures has brought into focus the need for partitioning strategies, for example by using data, model, or pipeline…
Learned Coarse Models for Efficient Turbulence Simulation
Kimberly Stachenfeld, Drummond B. Fielding, Dmitrii Kochkov +7
Turbulence simulation with classical numerical solvers requires high-resolution grids to accurately resolve dynamics. Here we train learned simulators at low spatial and temporal r…
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…
Simple GNN Regularisation for 3D Molecular Property Prediction & Beyond
Jonathan Godwin, Michael Schaarschmidt, Alexander Gaunt +5
In this paper we show that simple noise regularisation can be an effective way to address GNN oversmoothing. First we argue that regularisers addressing oversmoothing should both p…
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…
Deep Semi-Supervised Learning with Linguistically Motivated Sequence Labeling Task Hierarchies
Jonathan Godwin, Pontus Stenetorp, Sebastian Riedel
In this paper we present a novel Neural Network algorithm for conducting semi-supervised learning for sequence labeling tasks arranged in a linguistically motivated hierarchy. This…