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Maximilian Stadler

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NeurIPS Conference 2023 Conference Paper

Geometry-Informed Neural Operator for Large-Scale 3D PDEs

  • Zongyi Li
  • Nikola Kovachki
  • Chris Choy
  • Boyi Li
  • Jean Kossaifi
  • Shourya Otta
  • Mohammad Amin Nabian
  • Maximilian Stadler

We propose the geometry-informed neural operator (GINO), a highly efficient approach for learning the solution operator of large-scale partial differential equations with varying geometries. GINO uses a signed distance function (SDF) representation of the input shape and neural operators based on graph and Fourier architectures to learn the solution operator. The graph neural operator handles irregular grids and transforms them into and from regular latent grids on which Fourier neural operator can be efficiently applied. We provide an efficient implementation of GINO using an optimized hashing approach, which allows efficient learning in a shared, compressed latent space with reduced computation and memory costs. GINO is discretization-invariant, meaning the trained model can be applied to arbitrary discretizations of the continuous domain and applies to any shape or resolution. To empirically validate the performance of our method on large-scale simulation, we generate the industry-standard aerodynamics dataset of 3D vehicle geometries with Reynolds numbers as high as five million. For this large-scale 3D fluid simulation, numerical methods are expensive to compute surface pressure. We successfully trained GINO to predict the pressure on car surfaces using only five hundred data points. The cost-accuracy experiments show a 26, 000x speed-up compared to optimized GPU-based computational fluid dynamics (CFD) simulators on computing the drag coefficient. When tested on new combinations of geometries and boundary conditions (inlet velocities), GINO obtains a one-fourth reduction in error rate compared to deep neural network approaches.

NeurIPS Conference 2021 Conference Paper

Graph Posterior Network: Bayesian Predictive Uncertainty for Node Classification

  • Maximilian Stadler
  • Bertrand Charpentier
  • Simon Geisler
  • Daniel Zügner
  • Stephan Günnemann

The interdependence between nodes in graphs is key to improve class prediction on nodes, utilized in approaches like Label Probagation (LP) or in Graph Neural Networks (GNNs). Nonetheless, uncertainty estimation for non-independent node-level predictions is under-explored. In this work, we explore uncertainty quantification for node classification in three ways: (1) We derive three axioms explicitly characterizing the expected predictive uncertainty behavior in homophilic attributed graphs. (2) We propose a new model Graph Posterior Network (GPN) which explicitly performs Bayesian posterior updates for predictions on interdependent nodes. GPN provably obeys the proposed axioms. (3) We extensively evaluate GPN and a strong set of baselines on semi-supervised node classification including detection of anomalous features, and detection of left-out classes. GPN outperforms existing approaches for uncertainty estimation in the experiments.

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