Molecule Property Prediction and Classification with Graph Hypernetworks

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks, as well as for specialized message passing methods. In this work, we demonstrate that the replacement of the underlying networks with hypernetworks leads to a boost in performance, obtaining state of the art results in various benchmarks. A major difficulty in the application of hypernetworks is their lack of stability. We tackle this by combining the current message and the first message. A recent work has tackled the training instability of hypernetworks in the context of error correcting codes, by replacing the activation function of the message passing network with a low-order Taylor approximation of it. We demonstrate that our generic solution can replace this domain-specific solution

A Gated Hypernet Decoder for Polar Codes

Hypernetworks were recently shown to improve the performance of message passing algorithms for decoding error correcting codes. In this work, we demonstrate how hypernetworks can be applied to decode polar codes by employing a new formalization of the polar belief propagation decoding scheme. We demonstrate that our method improves the previous results of neural polar decoders and achieves, for large SNRs, the same bit-error-rate performances as the successive list cancellation method, which is known to be better than any belief propagation decoders and very close to the maximum likelihood decoder.Comment: Accepted to ICASSP 202

From Local Structures to Size Generalization in Graph Neural Networks

Graph neural networks (GNNs) can process graphs of different sizes, but their ability to generalize across sizes, specifically from small to large graphs, is still not well understood. In this paper, we identify an important type of data where generalization from small to large graphs is challenging: graph distributions for which the local structure depends on the graph size. This effect occurs in multiple important graph learning domains, including social and biological networks. We first prove that when there is a difference between the local structures, GNNs are not guaranteed to generalize across sizes: there are "bad" global minima that do well on small graphs but fail on large graphs. We then study the size-generalization problem empirically and demonstrate that when there is a discrepancy in local structure, GNNs tend to converge to non-generalizing solutions. Finally, we suggest two approaches for improving size generalization, motivated by our findings. Notably, we propose a novel Self-Supervised Learning (SSL) task aimed at learning meaningful representations of local structures that appear in large graphs. Our SSL task improves classification accuracy on several popular datasets.Comment: Camera ready version for ICML 202