Austin Clyde

According to our database, Austin Clyde authored at least 26 papers between 2020 and 2024.

Collaborative distances:

• Dijkstra number of three.
• Erdős number of three.

2024

Assessing Reusability of Deep Learning-Based Monotherapy Drug Response Prediction Models Trained with Omics Data.

Jamie C. Overbeek, Alexander Partin, Thomas S. Brettin, Nicholas Chia, Oleksandr Narykov, Priyanka Vasanthakumari, Andreas Wilke, Yitan Zhu, Austin Clyde, Sara Jones, Rohan Gnanaolivu, Yuanhang Liu, Jun Jiang, Chen Wang, Carter Knutson, Andrew D. McNaughton, Neeraj Kumar, Gayara Demini Fernando, Souparno Ghosh, Cesar Sanchez-Villalobos, Ruibo Zhang, Ranadip Pal, M. Ryan Weil, Rick L. Stevens

CoRR, 2024

2023

GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics.

Maxim Zvyagin, Alexander Brace, Kyle Hippe, Yuntian Deng, Bin Zhang, Cindy Orozco Bohorquez, Austin Clyde, Bharat Kale, Danilo Perez-Rivera, Heng Ma, Carla M. Mann, Michael W. Irvin, Defne G. Ozgulbas, Natalia Vassilieva, J. Gregory Pauloski, Logan T. Ward, Valérie Hayot-Sasson, Murali Emani, Sam Foreman, Zhen Xie, Diangen Lin, Maulik Shukla, Weili Nie, Josh Romero, Christian Dallago, Arash Vahdat, Chaowei Xiao, Thomas Gibbs, Ian T. Foster, James J. Davis, Michael E. Papka, Thomas S. Brettin, Rick Stevens, Anima Anandkumar, Venkatram Vishwanath, Arvind Ramanathan

Int. J. High Perform. Comput. Appl., November, 2023

ChemoGraph: Interactive Visual Exploration of the Chemical Space.

Bharat Kale, Austin Clyde, Maoyuan Sun, Arvind Ramanathan, Rick Stevens, Michael E. Papka

Comput. Graph. Forum, June, 2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.

Rajendra P. Joshi, Katherine J. Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J. Kombala, Daniel W. Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen B. Jonsson, Kristoffer R. Brandvold, Mowei Zhou, Martha S. Head, Andrey Kovalevsky, Neeraj Kumar

J. Chem. Inf. Model., March, 2023

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.

Abigail C. Dommer, Lorenzo Casalino, Fiona L. Kearns, Mia A. Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, A. Sofia F. Oliveira, Clare Morris, Anthony T. Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, S. Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders S. Christensen, Daniel G. A. Smith, Zhuoran Qiao, Sai K. Sirumalla, Michael O'Connor, Frederick R. Manby, Anima Anandkumar, David J. Hardy, James C. Phillips, Abraham C. Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John D. McCalpin, Christopher J. Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John E. Stone, Daniel M. Zuckerman, Adrian J. Mulholland, Thomas F. Miller III, Shantenu Jha, Arvind Ramanathan, Lillian T. Chong, Rommie E. Amaro

Int. J. High Perform. Comput. Appl., 2023

DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies.

Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang, Conglong Li, Shiyang Chen, Chengming Zhang, Masahiro Tanaka, Xiaoxia Wu, Jeff Rasley, Ammar Ahmad Awan, Connor Holmes, Martin Cai, Adam Ghanem, Zhongzhu Zhou, Yuxiong He, Pete Luferenko, Divya Kumar, Jonathan A. Weyn, Ruixiong Zhang, Sylwester Klocek, Volodymyr Vragov, Mohammed AlQuraishi, Gustaf Ahdritz, Christina Floristean, Cristina Negri, Rao Kotamarthi, Venkatram Vishwanath, Arvind Ramanathan, Sam Foreman, Kyle Hippe, Troy Arcomano, Romit Maulik, Maxim Zvyagin, Alexander Brace, Bin Zhang, Cindy Orozco Bohorquez, Austin Clyde, Bharat Kale, Danilo Perez-Rivera, Heng Ma, Carla M. Mann, Michael W. Irvin, J. Gregory Pauloski, Logan T. Ward, Valérie Hayot-Sasson, Murali Emani, Zhen Xie, Diangen Lin, Maulik Shukla, Ian T. Foster, James J. Davis, Michael E. Papka, Thomas S. Brettin, Prasanna Balaprakash, Gina Tourassi, John Gounley, Heidi A. Hanson, Thomas E. Potok, Massimiliano Lupo Pasini, Kate Evans, Dan Lu, Dalton D. Lunga, Junqi Yin, Sajal Dash, Feiyi Wang, Mallikarjun Shankar, Isaac Lyngaas, Xiao Wang, Guojing Cong, Pei Zhang, Ming Fan, Siyan Liu, Adolfy Hoisie, Shinjae Yoo, Yihui Ren, William Tang, Kyle Felker, Alexey Svyatkovskiy, Hang Liu, Ashwin M. Aji, Angela Dalton, Michael J. Schulte, Karl Schulz, Yuntian Deng, Weili Nie, Josh Romero, Christian Dallago, Arash Vahdat, Chaowei Xiao, Thomas Gibbs, Anima Anandkumar, Rick Stevens

CoRR, 2023

Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats.

Wei Chen, Yihui Ren, Ai Kagawa, Matthew R. Carbone, Samuel Yen-Chi Chen, Xiaohui Qu, Shinjae Yoo, Austin Clyde, Arvind Ramanathan, Rick L. Stevens, Hubertus Van Dam, Deyu Lu

Proceedings of the International Conference on Machine Learning and Applications, 2023

2022

AI for science and global citizens.

Austin Clyde

Patterns, 2022

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor.

Austin Clyde, Stephanie Galanie, Daniel W. Kneller, Heng Ma, Yadu N. Babuji, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Leighton Coates, Ian T. Foster, Darin Hauner, Vilmos Kertesz, Neeraj Kumar, Hyungro Lee, Zhuozhao Li, André Merzky, Jurgen G. Schmidt, Li Tan, Mikhail Titov, Anda Trifan, Matteo Turilli, Hubertus Van Dam, Srinivas C. Chennubhotla, Shantenu Jha, Andrey Kovalevsky, Arvind Ramanathan, Martha S. Head, Rick Stevens

J. Chem. Inf. Model., 2022

Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action.

Anda Trifan, Defne Gorgun, Michael Salim, Zongyi Li, Alexander Brace, Maxim Zvyagin, Heng Ma, Austin Clyde, David Clark, David J. Hardy, Tom Burnley, Lei Huang, John D. McCalpin, Murali Emani, Hyenseung Yoo, Junqi Yin, Aristeidis Tsaris, Vishal Subbiah, Tanveer Raza, Jessica Liu, Noah Trebesch, Geoffrey Wells, Venkatesh Mysore, Tom Gibbs, James C. Phillips, S. Chakra Chennubhotla, Ian T. Foster, Rick Stevens, Anima Anandkumar, Venkatram Vishwanath, John E. Stone, Emad Tajkhorshid, Sarah A. Harris, Arvind Ramanathan

Int. J. High Perform. Comput. Appl., 2022

Deep learning methods for drug response prediction in cancer: predominant and emerging trends.

Alexander Partin, Thomas S. Brettin, Yitan Zhu, Oleksandr Narykov, Austin Clyde, Jamie C. Overbeek, Rick L. Stevens

CoRR, 2022

Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks.

Ryien Hosseini, Filippo Simini, Austin Clyde, Arvind Ramanathan

CoRR, 2022

A cross-study analysis of drug response prediction in cancer cell lines.

Fangfang Xia, Jonathan E. Allen, Prasanna Balaprakash, Thomas S. Brettin, Cristina Garcia-Cardona, Austin Clyde, Judith D. Cohn, James H. Doroshow, Xiaotian Duan, Veronika Dubinkina, Yvonne A. Evrard, Ya Ju Fan, Jason Gans, Stewart He, Pinyi Lu, Sergei Maslov, Alexander Partin, Maulik Shukla, Eric A. Stahlberg, Justin M. Wozniak, Hyun Seung Yoo, George F. Zaki, Yitan Zhu, Rick Stevens

Briefings Bioinform., 2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery.

Yulun Wu, Nicholas Choma, Andrew Deru Chen, Mikaela Cashman, Érica Teixeira Prates, Verónica G. Melesse Vergara, Manesh Shah, Austin Clyde, Thomas S. Brettin, Wibe Albert de Jong, Neeraj Kumar, Martha S. Head, Rick L. Stevens, Peter Nugent, Daniel A. Jacobson, James B. Brown

Proceedings of the Tenth International Conference on Learning Representations, 2022

2021

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.

Lorenzo Casalino, Abigail C. Dommer, Zied Gaieb, Emília P. Barros, Terra Sztain, Surl-Hee Ahn, Anda Trifan, Alexander Brace, Anthony T. Bogetti, Austin Clyde, Heng Ma, Hyungro Lee, Matteo Turilli, Syma Khalid, Lillian T. Chong, Carlos Simmerling, David J. Hardy, Julio D. C. Maia, James C. Phillips, Thorsten Kurth, Abraham C. Stern, Lei Huang, John D. McCalpin, Mahidhar Tatineni, Tom Gibbs, John E. Stone, Shantenu Jha, Arvind Ramanathan, Rommie E. Amaro

Int. J. High Perform. Comput. Appl., 2021

Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening.

Austin Clyde, Thomas S. Brettin, Alexander Partin, Hyun Seung Yoo, Yadu N. Babuji, Ben Blaiszik, André Merzky, Matteo Turilli, Shantenu Jha, Arvind Ramanathan, Rick Stevens

CoRR, 2021

Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds.

Austin Clyde, Arvind Ramanathan, Rick Stevens

CoRR, 2021

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers.

Agastya P. Bhati, Shunzhou Wan, Dario Alfè, Austin R. Clyde, Mathis Bode, Li Tan, Mikhail Titov, André Merzky, Matteo Turilli, Shantenu Jha, Roger R. Highfield, Walter Rocchia, Nicola Scafuri, Sauro Succi, Dieter Kranzlmüller, Gerald Mathias, David Wifling, Yann Donon, Alberto Di Meglio, Sofia Vallecorsa, Heng Ma, Anda Trifan, Arvind Ramanathan, Tom Brettin, Alexander Partin, Fangfang Xia, Xiaotan Duan, Rick Stevens, Peter V. Coveney

CoRR, 2021

Learning curves for drug response prediction in cancer cell lines.

Alexander Partin, Thomas S. Brettin, Yvonne A. Evrard, Yitan Zhu, Hyun Seung Yoo, Fangfang Xia, Songhao Jiang, Austin Clyde, Maulik Shukla, Michael Fonstein, James H. Doroshow, Rick L. Stevens

BMC Bioinform., 2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics.

Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha

Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

Stream-AI-MD: streaming AI-driven adaptive molecular simulations for heterogeneous computing platforms.

Alexander Brace, Michael Salim, Vishal Subbiah, Heng Ma, Murali Emani, Anda Trifan, Austin R. Clyde, Corey Adams, Thomas D. Uram, Hyun Seung Yoo, Andew Hock, Jessica Liu, Venkatram Vishwanath, Arvind Ramanathan

Proceedings of the PASC '21: Platform for Advanced Scientific Computing Conference, 2021

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads.

Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati, Ben Blaiszik, Alexander Brace, Thomas S. Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Peter V. Coveney, Ian T. Foster, Tom Gibbs, Shantenu Jha, Kristopher Keipert, Dieter Kranzlmüller, Thorsten Kurth, Hyungro Lee, Zhuozhao Li, Heng Ma, Gerald Mathias, André Merzky, Alexander Partin, Arvind Ramanathan, Ashka Shah, Abraham C. Stern, Rick Stevens, Li Tan, Mikhail Titov, Anda Trifan, Aristeidis Tsaris, Matteo Turilli, Huub J. J. Van Dam, Shunzhou Wan, David Wifling, Junqi Yin

Proceedings of the ICPP 2021: 50th International Conference on Parallel Processing, Lemont, IL, USA, August 9, 2021

2020

Scalable HPC and AI Infrastructure for COVID-19 Therapeutics.

Hyungro Lee, André Merzky, Li Tan, Mikhail Titov, Matteo Turilli, Dario Alfè, Agastya Bhati, Alex Brace, Austin Clyde, Peter V. Coveney, Heng Ma, Arvind Ramanathan, Rick Stevens, Anda Trifan, Hubertus Van Dam, Shunzhou Wan, Sean R. Wilkinson, Shantenu Jha

CoRR, 2020

Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release.

Yadu N. Babuji, Ben Blaiszik, Tom Brettin, Kyle Chard, Ryan Chard, Austin Clyde, Ian T. Foster, Zhi Hong, Shantenu Jha, Zhuozhao Li, Xuefeng Liu, Arvind Ramanathan, Yi Ren, Nicholaus Saint, Marcus Schwarting, Rick Stevens, Hubertus Van Dam, Rick Wagner

CoRR, 2020

Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models.

Austin Clyde, Xiaotian Duan, Rick Stevens

CoRR, 2020

A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning.

Austin Clyde, Tom Brettin, Alexander Partin, Maulik Shaulik, Hyun Seung Yoo, Yvonne A. Evrard, Yitan Zhu, Fangfang Xia, Rick Stevens

CoRR, 2020