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Learning to Simulate Complex Physics with Graph Networks

ICML 2020 · Graph learning › GNN architectures · approach: Equivariant networks for molecules · 434 citations (OpenAlex)

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Measured effects reported in the paper

What was changedWhereMeasuredEffect
increase the number of message-passing steps (ablation)GNS · Gooprollout errorHelped
use unshared rather than shared processor GN parameters (ablation)GNS · Gooprollout accuracyHelped
increase the connectivity radius (ablation)GNS · Gooprollout errorHelped
add an intermediate amount of input noise during training (ablation)GNS · Gooprollout accuracyHelped
increase training noise scale (ablation)GNS · Goopone-step accuracyHurt
use relative rather than absolute positional encoding (ablation)GNS · Gooprollout errorHelped
condition on two recent velocities rather than one (ablation)GNS · GoopperformanceHelped
increase history beyond two recent velocities (ablation)GNS · GoopperformanceNo clear effect
replace encoder and decoder MLPs with linear layers (ablation)GNS · GoopperformanceNo clear effect
remove self-edges from message passing (ablation)GNS · GoopperformanceNo clear effect
add global features and an updating global latent state (ablation)GNS · GoopperformanceNo clear effect
disable edge latent updates (ablation)GNS · GoopperformanceNo clear effect

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