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Johannes Gasteiger, né Klicpera's Projects

collective_robustness icon collective_robustness

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

csrankings icon csrankings

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

dimenet icon dimenet

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)

gdc icon gdc

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

gtn icon gtn

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

khash_numba icon khash_numba

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

lcn icon lcn

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

mcpele icon mcpele

Monte Carlo and parallel tempering routines built on the pele foundation

molsim icon molsim

The Molecular Dynamics teaching code.

ocp icon ocp

https://opencatalystproject.org/

pele icon pele

Python energy landscape explorer

ppnp icon ppnp

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

puml icon puml

Parallel Unstructured Mesh Library

pycg_descent icon pycg_descent

Python wrapper for the Hager and Zang CG_DESCENT algorithm

pyemd icon pyemd

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

roughgen icon roughgen

Automatic rough fault generator for SeisSol

sacred icon sacred

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

sparse_smoothing icon 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"

turbulent icon turbulent

Source code for Turbulent Flow Simulation on HPC-Systems

v119 icon v119

Proceedings of ICML 2020

v139 icon v139

Proceedings of ICML 2021

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