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Graph Contrastive Learning for Materials


Nov 24, 2022
Teddy Koker, Keegan Quigley, Will Spaeth, Nathan C. Frey, Lin Li

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* 7 pages, 3 figures, NeurIPS 2022 AI for Accelerated Materials Design Workshop 

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A Pareto-optimal compositional energy-based model for sampling and optimization of protein sequences


Oct 19, 2022
Nataša Tagasovska, Nathan C. Frey, Andreas Loukas, Isidro Hötzel, Julien Lafrance-Vanasse, Ryan Lewis Kelly, Yan Wu, Arvind Rajpal, Richard Bonneau, Kyunghyun Cho, Stephen Ra, Vladimir Gligorijević

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SELFIES and the future of molecular string representations


Mar 31, 2022
Mario Krenn, Qianxiang Ai, Senja Barthel, Nessa Carson, Angelo Frei, Nathan C. Frey, Pascal Friederich, Théophile Gaudin, Alberto Alexander Gayle, Kevin Maik Jablonka, Rafael F. Lameiro, Dominik Lemm, Alston Lo, Seyed Mohamad Moosavi, José Manuel Nápoles-Duarte, AkshatKumar Nigam, Robert Pollice, Kohulan Rajan, Ulrich Schatzschneider, Philippe Schwaller, Marta Skreta, Berend Smit, Felix Strieth-Kalthoff, Chong Sun, Gary Tom, Guido Falk von Rudorff, Andrew Wang, Andrew White, Adamo Young, Rose Yu, Alán Aspuru-Guzik

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* 34 pages, 15 figures, comments and suggestions for additional references are welcome! 

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Benchmarking Resource Usage for Efficient Distributed Deep Learning


Jan 28, 2022
Nathan C. Frey, Baolin Li, Joseph McDonald, Dan Zhao, Michael Jones, David Bestor, Devesh Tiwari, Vijay Gadepally, Siddharth Samsi

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* 14 pages, 17 figures 

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FastFlows: Flow-Based Models for Molecular Graph Generation


Jan 28, 2022
Nathan C. Frey, Vijay Gadepally, Bharath Ramsundar

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* 7 pages, 4 figures, ELLIS Machine Learning for Molecule Discovery Workshop 2021 

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Bringing Atomistic Deep Learning to Prime Time


Dec 09, 2021
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar, Connor W. Coley, Vijay Gadepally

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* 6 pages, 1 figure, NeurIPS 2021 AI for Science workshop 

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Scalable Geometric Deep Learning on Molecular Graphs


Dec 06, 2021
Nathan C. Frey, Siddharth Samsi, Joseph McDonald, Lin Li, Connor W. Coley, Vijay Gadepally

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* 7 pages, 3 figures, NeurIPS 2021 AI for Science workshop 

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The Pseudo Projection Operator: Applications of Deep Learning to Projection Based Filtering in Non-Trivial Frequency Regimes


Nov 13, 2021
Matthew L. Weiss, Nathan C. Frey, Siddharth Samsi, Randy C. Paffenroth, Vijay Gadepally

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* Submitted to ICASSP 2021 

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