3.2k citations · 3.2k across the 2 of their papers we have counts for
3 papers
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
Andrew Ferguson, Marisa LaFleur, Lars Ruthotto +97
This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 w…
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud +7
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for eff…
Convolutional Networks on Graphs for Learning Molecular Fingerprints
David Duvenaud, Dougal Maclaurin, Jorge Aguilera-Iparraguirre +4
We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary…