Johannes Gasteiger, né Klicpera

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)

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

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

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

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

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

ocp. https://opencatalystproject.org/

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

gastutils. Utilities

mcpele. Monte Carlo and parallel tempering routines built on the pele foundation

pele. Python energy landscape explorer