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Austin Clyde
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Publications
- 2023
- [j10]Bharat Kale
, Austin Clyde
ChemoGraph: Interactive Visual Exploration of the Chemical Space. Comput. Graph. Forum 42(3): 13-24 (2023) - [j9]Abigail C. Dommer, Lorenzo Casalino
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol. Int. J. High Perform. Comput. Appl. 37(1): 28-44 (2023) - [j8]Maxim Zvyagin, Alexander Brace
GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics. Int. J. High Perform. Comput. Appl. 37(6): 683-705 (2023) - [j7]Rajendra P. Joshi, Katherine J. Schultz
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J. Chem. Inf. Model. 63(5): 1438-1453 (2023) - [c5]Wei Chen, Yihui Ren
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats. ICMLA 2023: 800-807 - [i14]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 Johannes Jacobus Van Dam, Deyu Lu:
Transferable Graph Neural Fingerprint Models for Quick Response to Future Bio-Threats. CoRR abs/2308.01921 (2023) - [i13]Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang, Conglong Li, Shiyang Chen, Chengming Zhang
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies. CoRR abs/2310.04610 (2023) - 2022
- [j5]Anda Trifan, Defne Gorgun
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. Int. J. High Perform. Comput. Appl. 36(5-6): 603-623 (2022) - [j4]Austin Clyde, Stephanie Galanie, Daniel W. Kneller
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. J. Chem. Inf. Model. 62(1): 116-128 (2022) - [i12]Ryien Hosseini, Filippo Simini
Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks. CoRR abs/2211.02720 (2022) - 2021
- [j1]Lorenzo Casalino
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. Int. J. High Perform. Comput. Appl. 35(5) (2021) - [c3]Aymen Al Saadi
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. ICPP 2021: 40:1-40:12 - [c2]Hyungro Lee, André Merzky, Li Tan, Mikhail Titov
Scalable HPC & AI infrastructure for COVID-19 therapeutics. PASC 2021: 2:1-2:13 - [c1]Alexander Brace
Stream-AI-MD: streaming AI-driven adaptive molecular simulations for heterogeneous computing platforms. PASC 2021: 6:1-6:13 - [i10]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:
Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. CoRR abs/2103.02843 (2021) - [i9]Austin Clyde, Arvind Ramanathan, Rick Stevens:
Scaffold Embeddings: Learning the Structure Spanned by Chemical Fragments, Scaffolds and Compounds. CoRR abs/2103.06867 (2021) - [i7]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:
Protein-Ligand Docking Surrogate Models: A SARS-CoV-2 Benchmark for Deep Learning Accelerated Virtual Screening. CoRR abs/2106.07036 (2021) - 2020
- [i4]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:
Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release. CoRR abs/2006.02431 (2020) - [i3]Aymen Al Saadi, Dario Alfè, Yadu N. Babuji, Agastya Bhati
IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. CoRR abs/2010.06574 (2020) - [i2]Hyungro Lee, André Merzky
Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. CoRR abs/2010.10517 (2020)
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