senya-ashukha / simple-equivariant-gnn

A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks

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I am a Senior Research Scientist at Isomorphic Labs, Alphabet company led by Demis Hassabis, where I work on AI-first drug design. Before joining Isomorphic, I worked at Samsung AI and did my PhD with Dmitry Vetrov, in collaboration with Max Welling. The results of my PhD contributed to sparsification, uncertainty, and generative models.

simple-equivariant-gnn's Issues

Figure generation

Hi, I try to generate the figure as like yours, but I couldn't do that. Would you like to tell me how can plot figure like yours, can you share the code for that please if available?

second cell of the notebook

Hi, I'm testing your notebook, it looks great!
I would suggest adding a % symbol at the start of the line to change directory in the second cell, like this:
%cd simple-equivariant-gnn