2k citations · 3.4k across the 25 of their papers we have counts for
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DEFactor: Differentiable Edge Factorization-based Probabilistic Graph Generation
Rim Assouel, Mohamed Ahmed, Marwin H Segler +2
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 perfo…
GuacaMol: Benchmarking Models for De Novo Molecular Design
Nathan Brown, Marco Fiscato, Marwin H. S. Segler +1
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in m…
A Generative Model For Electron Paths
John Bradshaw, Matt J. Kusner, Brooks Paige +2
Chemical reactions can be described as the stepwise redistribution of electrons in molecules. As such, reactions are often depicted using `arrow-pushing' diagrams which show this m…