gasteigerjo

Johannes Gasteiger, né Klicpera's repositories

ppnp

PPNP & APPNP models from "Predict then Propagate: Graph Neural Networks meet Personalized PageRank" (ICLR 2019)

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DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

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gdc

Graph Diffusion Convolution, as proposed in "Diffusion Improves Graph Learning" (NeurIPS 2019)

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lcn

Locally corrected Nyström (LCN), as proposed in "Scalable Optimal Transport in High Dimensions for Graph Distances, Embedding Alignment, and More" (ICML 2021)

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gtn

Graph transport network (GTN), as proposed in "Scalable Optimal Transport in High Dimensions for Graph Distances, Embedding Alignment, and More" (ICML 2021)

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pyemd

Accurate, efficient Earth Mover's Distance for Python (and MATLAB).

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ocp

https://opencatalystproject.org/

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gastutils

Utilities

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khash_numba

Proof-of-concept of using a khash-based hashmap in Numba

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mcpele

Monte Carlo and parallel tempering routines built on the pele foundation

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pele

Python energy landscape explorer

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collective_robustness

Implementation of "Collective Robustness Certificates: Exploiting Interdependence in Graph Neural Networks"

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CSrankings

A web app for ranking computer science departments according to their research output in selective venues.

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keras-radam

RAdam implemented in Keras

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MolSim

The Molecular Dynamics teaching code.

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neo-layout

mirror of neo-layout svn

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PUML

Parallel Unstructured Mesh Library

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PyCG_DESCENT

Python wrapper for the Hager and Zang CG_DESCENT algorithm

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pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

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roughgen

Automatic rough fault generator for SeisSol

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sacred

Sacred is a tool to help you configure, organize, log and reproduce experiments developed at IDSIA.

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sparse_smoothing

Implementation of the certificates proposed in the paper "Efficient Robustness Certificates for Discrete Data: Sparsity-Aware Randomized Smoothing for Graphs, Images and More"

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tensorflow_v1_rectified_adam

Unofficial implementation of Rectified Adam for TensorFlow v1.

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turbulent

Source code for Turbulent Flow Simulation on HPC-Systems

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v119

Proceedings of ICML 2020

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v139

Proceedings of ICML 2021

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