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arXiv · 1811.09766

DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation

Rim Assouel·Mohamed Ahmed·Marwin H Segler·Amir Saffari·Yoshua Bengio
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Abstract

Generating novel molecules with optimal properties is a crucial step in many industries such as drug discovery. Recently, deep generative models have shown a promising way of performing de-novo molecular design. Although graph generative models are currently available they either have a graph size dependency in their number of parameters, limiting their use to only very small graphs or are formulated as a sequence of discrete actions needed to construct a graph, making the output graph non-differentiable w.r.t the model parameters, therefore preventing them to be used in scenarios such as conditional graph generation. In this work we propose a model for conditional graph generation that is computationally efficient and enables direct optimisation of the graph. We demonstrate favourable performance of our model on prototype-based molecular graph conditional generation tasks.

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Rim Assouel, Mohamed Ahmed, Marwin H Segler, Amir Saffari, Yoshua Bengio. 2018-11-24. DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation. https://arxiv.org/abs/1811.09766

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