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AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor


Jan 21, 2022
Feng Ren, Xiao Ding, Min Zheng, Mikhail Korzinkin, Xin Cai, Wei Zhu, Alexey Mantsyzov, Alex Aliper, Vladimir Aladinskiy, Zhongying Cao, Shanshan Kong, Xi Long, Bonnie Hei Man Liu, Yingtao Liu, Vladimir Naumov, Anastasia Shneyderman, Ivan V. Ozerov, Ju Wang, Frank W. Pun, Alan Aspuru-Guzik, Michael Levitt, Alex Zhavoronkov

* 9 pages, 5 figures 

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Predicting 3D shapes, masks, and properties of materials, liquids, and objects inside transparent containers, using the TransProteus CGI dataset


Sep 15, 2021
Sagi Eppel, Haoping Xu, Yi Ru Wang, Alan Aspuru-Guzik


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Learning Interpretable Representations of Entanglement in Quantum Optics Experiments using Deep Generative Models


Sep 06, 2021
Daniel Flam-Shepherd, Tony Wu, Xuemei Gu, Alba Cervera-Lierta, Mario Krenn, Alan Aspuru-Guzik


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JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design


Jun 07, 2021
AkshatKumar Nigam, Robert Pollice, Alan Aspuru-Guzik

* 20 pages, 12 figures, 4 tables. Comments are welcome! (code will be uploaded when paper is formally published) 

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Computer vision for liquid samples in hospitals and medical labs using hierarchical image segmentation and relations prediction


May 04, 2021
Sagi Eppel, Haoping Xu, Alan Aspuru-Guzik


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Curiosity in exploring chemical space: Intrinsic rewards for deep molecular reinforcement learning


Dec 17, 2020
Luca A. Thiede, Mario Krenn, AkshatKumar Nigam, Alan Aspuru-Guzik

* 9 pages, 2 figures; comments welcome 

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Deep Molecular Dreaming: Inverse machine learning for de-novo molecular design and interpretability with surjective representations


Dec 17, 2020
Cynthia Shen, Mario Krenn, Sagi Eppel, Alan Aspuru-Guzik

* 9 pages, 6 figures; comments welcome 

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Scientific intuition inspired by machine learning generated hypotheses


Oct 27, 2020
Pascal Friederich, Mario Krenn, Isaac Tamblyn, Alan Aspuru-Guzik


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Neural Message Passing on High Order Paths


Feb 24, 2020
Daniel Flam-Shepherd, Tony Wu, Pascal Friederich, Alan Aspuru-Guzik


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Graph Deconvolutional Generation


Feb 14, 2020
Daniel Flam-Shepherd, Tony Wu, Alan Aspuru-Guzik


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