187 citations · 287 across the 8 of their papers we have counts for
3 papers · 1 filter
Bayesian Variational Optimization for Combinatorial Spaces
Tony C. Wu, Daniel Flam-Shepherd, Alán Aspuru-Guzik
This paper focuses on Bayesian Optimization in combinatorial spaces. In many applications in the natural science. Broad applications include the study of molecules, proteins, DNA,…
Neural Message Passing on High Order Paths
Daniel Flam-Shepherd, Tony Wu, Pascal Friederich +1
Graph neural network have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as func…
Graph Deconvolutional Generation
Daniel Flam-Shepherd, Tony Wu, Alan Aspuru-Guzik
Graph generation is an extremely important task, as graphs are found throughout different areas of science and engineering. In this work, we focus on the modern equivalent of the E…