| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 151 | 2021 |
| High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 82 | 2021 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 59 | 2023 |
| GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics M Zvyagin, A Brace, K Hippe, Y Deng, B Zhang, CO Bohorquez, A Clyde, ... The International Journal of High Performance Computing Applications 37 (6 …, 2023 | 41 | 2023 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 33 | 2021 |
| Scalable HPC & AI infrastructure for COVID-19 therapeutics H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 21 | 2021 |
| Intelligent resolution: Integrating cryo-em with ai-driven multi-resolution simulations to observe the sars-cov-2 replication-transcription machinery in action A Trifan, D Gorgun, Z Li, A Brace, M Zvyagin, H Ma, A Clyde, D Clark, ... bioRxiv, 2021.10. 09.463779, 2021 | 12 | 2021 |
| Achieving 100x faster simulations of complex biological phenomena by coupling ml to hpc ensembles A Brace, H Lee, H Ma, A Trifan, M Turilli, I Yakushin, T Munson, I Foster, ... arXiv preprint arXiv:2104.04797, 2021 | 11 | 2021 |
| Coupling streaming ai and hpc ensembles to achieve 100–1000× faster biomolecular simulations A Brace, I Yakushin, H Ma, A Trifan, T Munson, I Foster, A Ramanathan, ... 2022 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2022 | 10 | 2022 |
| GenSLMs: Genome-scale language models reveal SARS-COV-2 evolutionary dynamics.(2022) M Zvyagin, A Brace, K Hippe, Y Deng, B Zhang, CO Bohorquez, A Clyde, ... | 5 | 2022 |
| Stream-ai-md: Streaming ai-driven adaptive molecular simulations for heterogeneous computing platforms A Brace, M Salim, V Subbiah, H Ma, M Emani, A Trifa, AR Clyde, C Adams, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 5 | 2021 |
| AI-driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics, 2020 L Casalino, A Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... DOI: https://doi. org/10.1101/2020.11 19, 2020 | 5 | 2020 |
| Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription … A Trifan, D Gorgun, M Salim, Z Li, A Brace, M Zvyagin, H Ma, A Clyde, ... The International Journal of High Performance Computing Applications 36 (5-6 …, 2022 | 4 | 2022 |
| DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies SL Song, B Kruft, M Zhang, C Li, S Chen, C Zhang, M Tanaka, X Wu, ... arXiv preprint arXiv:2310.04610, 2023 | 1 | 2023 |
| Scalable HPC and AI Infrastructure for COVID-19 Therapeutics. Platform for Advanced Scientific Computing (PASC)(2021) H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... | 1 | 2010 |
| Deepdrivewe: A deep-learning-enhanced weighted ensemble rare-event sampling method NC Frazee, A Brace, A Bogetti, A Ramanathan, LT Chong Biophysical Journal 123 (3), 280a, 2024 | | 2024 |
| DRUGIMPROVER: Utilizing Reinforcement Learning for Multi-Objective Alignment in Drug Optimization X Liu, S Jiang, A Vasan, A Brace, O Gokdemir, T Brettin, F Xia, I Foster, ... NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development, 2023 | | 2023 |
| Protein Generation via Genome-scale Language Models with Bio-physical Scoring G Dharuman, L Ward, H Ma, PV Setty, O Gokdemir, S Foreman, M Emani, ... Proceedings of the SC'23 Workshops of The International Conference on High …, 2023 | | 2023 |
| Linking the Dynamic PicoProbe Analytical Electron-Optical Beam Line/Microscope to Supercomputers A Brace, R Vescovi, R Chard, ND Saint, A Ramanathan, NJ Zaluzec, ... Proceedings of the SC'23 Workshops of The International Conference on High …, 2023 | | 2023 |
| Machine Learning-Driven Phenotype Predictions based on Genome Annotations JN Edirisinghe, S Goyal, A Brace, R Colasanti, T Gu, B Sadhkin, Q Zhang, ... bioRxiv, 2023.08. 11.552879, 2023 | | 2023 |
Arvind RamanathanArgonne National LaboratoryVerified email at anl.gov
