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Simulation Intelligence: Towards a New Generation of Scientific Methods


Dec 06, 2021
Alexander Lavin, Hector Zenil, Brooks Paige, David Krakauer, Justin Gottschlich, Tim Mattson, Anima Anandkumar, Sanjay Choudry, Kamil Rocki, Atılım Güneş Baydin, Carina Prunkl, Brooks Paige, Olexandr Isayev, Erik Peterson, Peter L. McMahon, Jakob Macke, Kyle Cranmer, Jiaxin Zhang, Haruko Wainwright, Adi Hanuka, Manuela Veloso, Samuel Assefa, Stephan Zheng, Avi Pfeffer


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Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery


Nov 20, 2019
Marco Fronzi, Mutaz Abu Ghazaleh, Olexandr Isayev, David A. Winkler, Joe Shapter, Michael J. Ford


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MolecularRNN: Generating realistic molecular graphs with optimized properties


May 31, 2019
Mariya Popova, Mykhailo Shvets, Junier Oliva, Olexandr Isayev


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Deep Reinforcement Learning for De-Novo Drug Design


May 31, 2018
Mariya Popova, Olexandr Isayev, Alexander Tropsha

* Science Advances, 2018, vol. 4, no. 7, eaap7885 

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Less is more: sampling chemical space with active learning


Apr 09, 2018
Justin S. Smith, Ben Nebgen, Nicholas Lubbers, Olexandr Isayev, Adrian E. Roitberg

* J. Chem. Phys. 148, 241733 (2018) 
* Accepted at J. Chem. Phys 

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ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules


Dec 12, 2017
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg

* Scientific Data 4, Article number: 170193 (2017) 

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