Schulz, Karl
Applications of ML-Based Surrogates in Bayesian Approaches to Inverse Problems
Ersin, Pelin, Hayes, Emma, Matthews, Peter, Mohapatra, Paramjyoti, Negrini, Elisa, Schulz, Karl
Neural networks have become a powerful tool as surrogate models to provide numerical solutions for scientific problems with increased computational efficiency. This efficiency can be advantageous for numerically challenging problems where time to solution is important or when evaluation of many similar analysis scenarios is required. One particular area of scientific interest is the setting of inverse problems, where one knows the forward dynamics of a system are described by a partial differential equation and the task is to infer properties of the system given (potentially noisy) observations of these dynamics. We consider the inverse problem of inferring the location of a wave source on a square domain, given a noisy solution to the 2-D acoustic wave equation. Under the assumption of Gaussian noise, a likelihood function for source location can be formulated, which requires one forward simulation of the system per evaluation. Using a standard neural network as a surrogate model makes it computationally feasible to evaluate this likelihood several times, and so Markov Chain Monte Carlo methods can be used to evaluate the posterior distribution of the source location. We demonstrate that this method can accurately infer source-locations from noisy data.
DeepSpeed4Science Initiative: Enabling Large-Scale Scientific Discovery through Sophisticated AI System Technologies
Song, Shuaiwen Leon, Kruft, Bonnie, Zhang, Minjia, Li, Conglong, Chen, Shiyang, Zhang, Chengming, Tanaka, Masahiro, Wu, Xiaoxia, Rasley, Jeff, Awan, Ammar Ahmad, Holmes, Connor, Cai, Martin, Ghanem, Adam, Zhou, Zhongzhu, He, Yuxiong, Luferenko, Pete, Kumar, Divya, Weyn, Jonathan, Zhang, Ruixiong, Klocek, Sylwester, Vragov, Volodymyr, AlQuraishi, Mohammed, Ahdritz, Gustaf, Floristean, Christina, Negri, Cristina, Kotamarthi, Rao, Vishwanath, Venkatram, Ramanathan, Arvind, Foreman, Sam, Hippe, Kyle, Arcomano, Troy, Maulik, Romit, Zvyagin, Maxim, Brace, Alexander, Zhang, Bin, Bohorquez, Cindy Orozco, Clyde, Austin, Kale, Bharat, Perez-Rivera, Danilo, Ma, Heng, Mann, Carla M., Irvin, Michael, Pauloski, J. Gregory, Ward, Logan, Hayot, Valerie, Emani, Murali, Xie, Zhen, Lin, Diangen, Shukla, Maulik, Foster, Ian, Davis, James J., Papka, Michael E., Brettin, Thomas, Balaprakash, Prasanna, Tourassi, Gina, Gounley, John, Hanson, Heidi, Potok, Thomas E, Pasini, Massimiliano Lupo, Evans, Kate, Lu, Dan, Lunga, Dalton, Yin, Junqi, Dash, Sajal, Wang, Feiyi, Shankar, Mallikarjun, Lyngaas, Isaac, Wang, Xiao, Cong, Guojing, Zhang, Pei, Fan, Ming, Liu, Siyan, Hoisie, Adolfy, Yoo, Shinjae, Ren, Yihui, Tang, William, Felker, Kyle, Svyatkovskiy, Alexey, Liu, Hang, Aji, Ashwin, Dalton, Angela, Schulte, Michael, Schulz, Karl, Deng, Yuntian, Nie, Weili, Romero, Josh, Dallago, Christian, Vahdat, Arash, Xiao, Chaowei, Gibbs, Thomas, Anandkumar, Anima, Stevens, Rick
In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.