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Vijay Pande
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Pre-training Graph Neural Networks


May 29, 2019
Weihua Hu, Bowen Liu, Joseph Gomes, Marinka Zitnik, Percy Liang, Vijay Pande, Jure Leskovec

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MoleculeNet: A Benchmark for Molecular Machine Learning


Oct 26, 2018
Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande

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Weakly-Supervised Deep Learning of Heat Transport via Physics Informed Loss


Aug 21, 2018
Rishi Sharma, Amir Barati Farimani, Joe Gomes, Peter Eastman, Vijay Pande

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Improved Training with Curriculum GANs


Jul 24, 2018
Rishi Sharma, Shane Barratt, Stefano Ermon, Vijay Pande

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Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation


Jun 07, 2018
Jiaxuan You, Bowen Liu, Rex Ying, Vijay Pande, Jure Leskovec

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Retrosynthetic reaction prediction using neural sequence-to-sequence models


Jun 06, 2017
Bowen Liu, Bharath Ramsundar, Prasad Kawthekar, Jade Shi, Joseph Gomes, Quang Luu Nguyen, Stephen Ho, Jack Sloane, Paul Wender, Vijay Pande

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Modeling Industrial ADMET Data with Multitask Networks


Jan 13, 2017
Steven Kearnes, Brian Goldman, Vijay Pande

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* See "Version information" section 
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Low Data Drug Discovery with One-shot Learning


Nov 10, 2016
Han Altae-Tran, Bharath Ramsundar, Aneesh S. Pappu, Vijay Pande

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ROCS-Derived Features for Virtual Screening


Aug 22, 2016
Steven Kearnes, Vijay Pande

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Molecular Graph Convolutions: Moving Beyond Fingerprints


Aug 18, 2016
Steven Kearnes, Kevin McCloskey, Marc Berndl, Vijay Pande, Patrick Riley

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* J Comput Aided Mol Des (2016) 
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