1 code implementation • Science 2023 • Brian K. Lee, Emily J. Mayhew, Benjamin Sanchez-Lengeling, Jennifer N. Wei, Wesley W. Qian, Kelsie A. Little, Matthew Andres, Britney B. Nguyen, Theresa Moloy, Jacob Yasonik, Jane K. Parker, Richard C. Gerkin, Joel D. Mainland, Alexander B. Wiltschko
Mapping molecular structure to odor perception is a key challenge in olfaction.
no code implementations • 23 Oct 2019 • Benjamin Sanchez-Lengeling, Jennifer N. Wei, Brian K. Lee, Richard C. Gerkin, Alán Aspuru-Guzik, Alexander B. Wiltschko
Based on these early results with graph neural networks for molecular properties, we hope machine learning can eventually do for olfaction what it has already done for vision and hearing.
no code implementations • 16 Oct 2018 • Dan Moldovan, James M Decker, Fei Wang, Andrew A Johnson, Brian K. Lee, Zachary Nado, D. Sculley, Tiark Rompf, Alexander B. Wiltschko
In machine learning, imperative style libraries like Autograd and PyTorch are easy to write, but suffer from high interpretive overhead and are not easily deployable in production or mobile settings.
no code implementations • NeurIPS 2018 • Bart van Merriënboer, Dan Moldovan, Alexander B. Wiltschko
The need to efficiently calculate first- and higher-order derivatives of increasingly complex models expressed in Python has stressed or exceeded the capabilities of available tools.
no code implementations • 7 Nov 2017 • Bart van Merriënboer, Alexander B. Wiltschko, Dan Moldovan
Automatic differentiation (AD) is an essential primitive for machine learning programming systems.
3 code implementations • NeurIPS 2016 • Matthew J. Johnson, David Duvenaud, Alexander B. Wiltschko, Sandeep R. Datta, Ryan P. Adams
We propose a general modeling and inference framework that composes probabilistic graphical models with deep learning methods and combines their respective strengths.