Improving materials property predictions for graph neural networks with minimal feature engineering von Cong, Guojing, Fung, Victor

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CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method von Zhang, Leili, Domeniconi, Giacomo, Yang, Chih-Chieh, Kang, Seung-gu, Zhou, Ruhong, Cong, Guojing

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Scalable multiscale modeling of platelets with 100 million particles von Han, Changnian, Zhang, Peng, Zhu, Yicong, Cong, Guojing, Kozloski, James R., Yang, Chih Chieh, Zhang, Leili, Deng, Yuefan

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Fast shared-memory algorithms for computing the minimum spanning forest of sparse graphs von Bader, David A., Cong, Guojing

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Online Machine Learning for Accelerating Molecular Dynamics Modeling of Cells von Zhang, Ziji, Zhang, Peng, Han, Changnian, Cong, Guojing, Yang, Chih-Chieh, Deng, Yuefan

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Improving materials property predictions for graph neural networks with minimal feature engineering Notice: This manuscript has been authored in part by UT-Battelle, LLC under Cont... von Cong, Guojing, Fung, Victor

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Artificial intelligence for accelerating time integrations in multiscale modeling von Han, Changnian, Zhang, Peng, Bluestein, Danny, Cong, Guojing, Deng, Yuefan

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A fast, parallel spanning tree algorithm for symmetric multiprocessors (SMPs) von Bader, David A., Cong, Guojing

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A Systematic Approach toward Automated Performance Analysis and Tuning von Guojing Cong, I-Hsin Chung, Hui-Fang Wen, Klepacki, D., Murata, H., Negishi, Y., Moriyama, T.

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Designing irregular parallel algorithms with mutual exclusion and lock-free protocols von Cong, Guojing, Bader, David A.

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AI-aided multiscale modeling of physiologically-significant blood clots von Zhu, Yicong, Han, Changnian, Zhang, Peng, Cong, Guojing, Kozloski, James R., Yang, Chih-Chieh, Zhang, Leili, Deng, Yuefan

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Dynamics-Based Peptide–MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO von Bell, David R, Domeniconi, Giacomo, Yang, Chih-Chieh, Zhou, Ruhong, Zhang, Leili, Cong, Guojing

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Lock-Free Parallel Algorithms: An Experimental Study von Cong, Guojing, Bader, David

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Derivative-based pre-training of graph neural networks for materials property predictions von Jia, Shuyi, Parthasarathy, Akaash R, Feng, Rui, Cong, Guojing, Zhang, Chao, Fung, Victor

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A Study on the Locality Behavior of Minimum Spanning Tree Algorithms von Cong, Guojing, Sbaraglia, Simone

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Scalable multiscale modeling of platelets with 100 million particles von Han, Changnian, Zhang, Peng, Zhu, Yicong, Cong, Guojing, Kozloski, James R., Yang, Chih Chieh, Zhang, Leili, Deng, Yuefan

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Solvent desulfurization regeneration process and analysis of activated carbon for low-sulfur real diesel von Li, Weiwei, Chen, Jingwen, Cong, Guojing, Tang, Lei, Cui, Qun, Wang, Haiyan

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Fast neural network training on a cluster of GPUs for action recognition with high accuracy von Cong, Guojing, Domeniconi, Giacomo, Yang, Chih-Chieh, Shapiro, Joshua, Zhou, Fan, Chen, Barry

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Predicting Drug Effects from High-Dimensional, Asymmetric Drug Datasets by Using Graph Neural Networks: A Comprehensive Analysis of Multitarget Drug Effect Prediction von Bose, Avishek, Cong, Guojing

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Enabling AI-Accelerated Multiscale Modeling of Thrombogenesis at Millisecond and Molecular Resolutions on Supercomputers von Zhu, Yicong, Zhang, Peng, Han, Changnian, Cong, Guojing, Deng, Yuefan

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