no code implementations • 4 Apr 2023 • Joe Yue-Hei Ng, Kevin McCloskey, Jian Cui, Vincent R. Meijer, Erica Brand, Aaron Sarna, Nita Goyal, Christopher Van Arsdale, Scott Geraedts
Contrails (condensation trails) are line-shaped ice clouds caused by aircraft and are likely the largest contributor of aviation-induced climate change.
no code implementations • 5 Dec 2020 • Gowoon Cheon, Lusann Yang, Kevin McCloskey, Evan J. Reed, Ekin D. Cubuk
We illustrate the usage of the dataset by training graph neural networks to predict structural relaxations from randomly generated structures.
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 • 31 Jan 2020 • Kevin McCloskey, Eric A. Sigel, Steven Kearnes, Ling Xue, Xia Tian, Dennis Moccia, Diana Gikunju, Sana Bazzaz, Betty Chan, Matthew A. Clark, John W. Cuozzo, Marie-Aude Guié, John P. Guilinger, Christelle Huguet, Christopher D. Hupp, Anthony D. Keefe, Christopher J. Mulhern, Ying Zhang, Patrick Riley
We demonstrate a new approach applying machine learning to DEL selection data by identifying active molecules from a large commercial collection and a virtual library of easily synthesizable compounds.
no code implementations • 27 Nov 2018 • Kevin McCloskey, Ankur Taly, Federico Monti, Michael P. Brenner, Lucy Colwell
The dataset bias makes these models unreliable for accurately revealing information about the mechanisms of protein-ligand binding.
2 code implementations • 2 Mar 2016 • Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, Patrick Riley
Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications.
Ranked #4 on Graph Regression on Lipophilicity