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Generating 3D Molecules for Target Protein Binding


Apr 19, 2022
Meng Liu, Youzhi Luo, Kanji Uchino, Koji Maruhashi, Shuiwang Ji

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Automated Data Augmentations for Graph Classification


Mar 19, 2022
Youzhi Luo, Michael McThrow, Wing Yee Au, Tao Komikado, Kanji Uchino, Koji Maruhash, Shuiwang Ji

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Molecule3D: A Benchmark for Predicting 3D Geometries from Molecular Graphs


Sep 30, 2021
Zhao Xu, Youzhi Luo, Xuan Zhang, Xinyi Xu, Yaochen Xie, Meng Liu, Kaleb Dickerson, Cheng Deng, Maho Nakata, Shuiwang Ji

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Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks


Jun 16, 2021
Meng Liu, Cong Fu, Xuan Zhang, Limei Wang, Yaochen Xie, Hao Yuan, Youzhi Luo, Zhao Xu, Shenglong Xu, Shuiwang Ji

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* One of the winners of 2021 KDD Cup on OGB Large-Scale Challenge 

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Stochastic Optimization of Area Under Precision-Recall Curve for Deep Learning with Provable Convergence


Apr 18, 2021
Qi Qi, Youzhi Luo, Zhao Xu, Shuiwang Ji, Tianbao Yang

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* 30 pages, 2 figures 

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DIG: A Turnkey Library for Diving into Graph Deep Learning Research


Mar 23, 2021
Meng Liu, Youzhi Luo, Limei Wang, Yaochen Xie, Hao Yuan, Shurui Gui, Zhao Xu, Haiyang Yu, Jingtun Zhang, Yi Liu, Keqiang Yan, Bora Oztekin, Haoran Liu, Xuan Zhang, Cong Fu, Shuiwang Ji

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GraphDF: A Discrete Flow Model for Molecular Graph Generation


Feb 01, 2021
Youzhi Luo, Keqiang Yan, Shuiwang Ji

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* 14 pages, 4 figures 

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MoleculeKit: Machine Learning Methods for Molecular Property Prediction and Drug Discovery


Dec 02, 2020
Zhengyang Wang, Meng Liu, Youzhi Luo, Zhao Xu, Yaochen Xie, Limei Wang, Lei Cai, Shuiwang Ji

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* Supplementary Material: https://documentcloud.adobe.com/link/track?uri=urn:aaid:scds:US:d0ca85d1-c6f9-428b-ae2b-c3bf3257196d 

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