no code implementations • 19 Apr 2022 • Vijil Chenthamarakshan, Samuel C. Hoffman, C. David Owen, Petra Lukacik, Claire Strain-Damerell, Daren Fearon, Tika R. Malla, Anthony Tumber, Christopher J. Schofield, Helen M. E. Duyvesteyn, Wanwisa Dejnirattisai, Loic Carrique, Thomas S. Walter, Gavin R. Screaton, Tetiana Matviiuk, Aleksandra Mojsilovic, Jason Crain, Martin A. Walsh, David I. Stuart, Payel Das
The COVID-19 pandemic has highlighted the urgency for developing more efficient molecular discovery pathways.
A popular approach to train more stable models is ensemble learning.
Photo-acid generators (PAGs) are compounds that release acids ($H^+$ ions) when exposed to light.
no code implementations • 24 Sep 2021 • Vijay Arya, Rachel K. E. Bellamy, Pin-Yu Chen, Amit Dhurandhar, Michael Hind, Samuel C. Hoffman, Stephanie Houde, Q. Vera Liao, Ronny Luss, Aleksandra Mojsilovic, Sami Mourad, Pablo Pedemonte, Ramya Raghavendra, John Richards, Prasanna Sattigeri, Karthikeyan Shanmugam, Moninder Singh, Kush R. Varshney, Dennis Wei, Yunfeng Zhang
As artificial intelligence and machine learning algorithms become increasingly prevalent in society, multiple stakeholders are calling for these algorithms to provide explanations.
no code implementations • • Vijil Chenthamarakshan, Payel Das, Samuel C. Hoffman, Hendrik Strobelt, Inkit Padhi, Kar Wai Lim, Benjamin Hoover, Matteo Manica, Jannis Born, Teodoro Laino, Aleksandra Mojsilovic
CogMol also includes insilico screening for assessing toxicity of parent molecules and their metabolites with a multi-task toxicity classifier, synthetic feasibility with a chemical retrosynthesis predictor, and target structure binding with docking simulations.
We consider the problem of generating configurations that satisfy physical constraints for optimal material nano-pattern design, where multiple (and often conflicting) properties need to be simultaneously satisfied.
3 code implementations • 6 Sep 2019 • Vijay Arya, Rachel K. E. Bellamy, Pin-Yu Chen, Amit Dhurandhar, Michael Hind, Samuel C. Hoffman, Stephanie Houde, Q. Vera Liao, Ronny Luss, Aleksandra Mojsilović, Sami Mourad, Pablo Pedemonte, Ramya Raghavendra, John Richards, Prasanna Sattigeri, Karthikeyan Shanmugam, Moninder Singh, Kush R. Varshney, Dennis Wei, Yunfeng Zhang
Equally important, we provide a taxonomy to help entities requiring explanations to navigate the space of explanation methods, not only those in the toolkit but also in the broader literature on explainability.
8 code implementations • 3 Oct 2018 • Rachel K. E. Bellamy, Kuntal Dey, Michael Hind, Samuel C. Hoffman, Stephanie Houde, Kalapriya Kannan, Pranay Lohia, Jacquelyn Martino, Sameep Mehta, Aleksandra Mojsilovic, Seema Nagar, Karthikeyan Natesan Ramamurthy, John Richards, Diptikalyan Saha, Prasanna Sattigeri, Moninder Singh, Kush R. Varshney, Yunfeng Zhang
Such architectural design and abstractions enable researchers and developers to extend the toolkit with their new algorithms and improvements, and to use it for performance benchmarking.
In this paper, we introduce the Fairness GAN, an approach for generating a dataset that is plausibly similar to a given multimedia dataset, but is more fair with respect to protected attributes in allocative decision making.