The most famous NP-hard combinatorial problem today, the Travelling Salesman Problem, is intractable to solve optimally at large scale. In practice, existing techniques such as Concorde can efficiently solve TSP up to thousands of nodes. This talk …

In this talk, I will discuss a graph convolutional neural network architecture for the molecule generation task. The proposed approach consists of two steps. First, a graph ConvNet is used to auto-encode molecules in one-shot. Second, beam search is …

In this talk, I will discuss how to apply graph convolutional neural networks to quantum chemistry and operational research. The same high-level paradigm can be applied to generate new molecules with optimized chemical properties and to solve the …

Convolutional neural networks have greatly improved state-of-the-art performances in computer vision and speech analysis tasks, due to its high ability to extract multiple levels of representations of data. In this talk, we are interested in …

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