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.
1 code implementation • 3 Dec 2022 • Gary Tom, Riley J. Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamin Sanchez-Lengeling, Alan Aspuru-Guzik
Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties.
1 code implementation • NeurIPS 2020 • Benjamin Sanchez-Lengeling, Jennifer Wei, Brian Lee, Emily Reif, Peter Wang, Wesley Wei Qian, Kevin McCloskey, Lucy Colwell , Alexander Wiltschko
Interpretability of machine learning models is critical to scientific understanding, AI safety, as well as debugging.
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.
3 code implementations • 29 Nov 2018 • Daniil Polykovskiy, Alexander Zhebrak, Benjamin Sanchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Simon Johansson, Hongming Chen, Sergey Nikolenko, Alan Aspuru-Guzik, Alex Zhavoronkov
Generative models are becoming a tool of choice for exploring the molecular space.
1 code implementation • 30 May 2017 • Gabriel Lima Guimaraes, Benjamin Sanchez-Lengeling, Carlos Outeiral, Pedro Luis Cunha Farias, Alán Aspuru-Guzik
In unsupervised data generation tasks, besides the generation of a sample based on previous observations, one would often like to give hints to the model in order to bias the generation towards desirable metrics.
Ranked #1 on Molecular Graph Generation on ZINC (QED Top-3 metric)