Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Why Simpler Computer Simulation Models Can Be Epistemically Better for Informing Decisions

For computer simulation models to usefully inform climate risk management, uncertainties in model projections must be explored and characterized. Because doing so requires running the model many ti..

Earth System Modeling 2.0: A Blueprint for Models That Learn From Observations and Targeted High-Resolution Simulations

Climate projections continue to be marred by large uncertainties, which originate in processes that need to be parameterized, such as clouds, convection, and ecosystems. But rapid progress is now within reach. New computational tools and methods from data assimilation and machine learning make it possible to integrate global observations and local high-resolution simulations in an Earth system model (ESM) that systematically learns from both. Here we propose a blueprint for such an ESM. We outline how parameterization schemes can learn from global observations and targeted high-resolution simulations, for example, of clouds and convection, through matching low-order statistics between ESMs, observations, and high-resolution simulations. We illustrate learning algorithms for ESMs with a simple dynamical system that shares characteristics of the climate system; and we discuss the opportunities the proposed framework presents and the challenges that remain to realize it.Comment: 32 pages, 3 figure

Simulation Intelligence: Towards a New Generation of Scientific Methods

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science

Advancing measurements and representations of subsurface heterogeneity and dynamic processes: towards 4D hydrogeology

Essentially all hydrogeological processes are strongly influenced by the subsurface spatial heterogeneity and the temporal variation of environmental conditions, hydraulic properties, and solute concentrations. This spatial and temporal variability generally leads to effective behaviors and emerging phenomena that cannot be predicted from conventional approaches based on homogeneous assumptions and models. However, it is not always clear when, why, how, and at what scale the 4D (3D + time) nature of the subsurface needs to be considered in hydrogeological monitoring, modeling, and applications. In this paper, we discuss the interest and potential for the monitoring and characterization of spatial and temporal variability, including 4D imaging, in a series of hydrogeological processes: (1) groundwater fluxes, (2) solute transport and reaction, (3) vadose zone dynamics, and (4) surface–subsurface water interactions. We first identify the main challenges related to the coupling of spatial and temporal fluctuations for these processes. We then highlight recent innovations that have led to significant breakthroughs in high-resolution space–time imaging and modeling the characterization, monitoring, and modeling of these spatial and temporal fluctuations. We finally propose a classification of processes and applications at different scales according to their need and potential for high-resolution space–time imaging. We thus advocate a more systematic characterization of the dynamic and 3D nature of the subsurface for a series of critical processes and emerging applications. This calls for the validation of 4D imaging techniques at highly instrumented observatories and the harmonization of open databases to share hydrogeological data sets in their 4D components

Deep learning in remote sensing: a review

Standing at the paradigm shift towards data-intensive science, machine learning techniques are becoming increasingly important. In particular, as a major breakthrough in the field, deep learning has proven as an extremely powerful tool in many fields. Shall we embrace deep learning as the key to all? Or, should we resist a 'black-box' solution? There are controversial opinions in the remote sensing community. In this article, we analyze the challenges of using deep learning for remote sensing data analysis, review the recent advances, and provide resources to make deep learning in remote sensing ridiculously simple to start with. More importantly, we advocate remote sensing scientists to bring their expertise into deep learning, and use it as an implicit general model to tackle unprecedented large-scale influential challenges, such as climate change and urbanization.Comment: Accepted for publication IEEE Geoscience and Remote Sensing Magazin

Accelerating Bayesian microseismic event location with deep learning

We present a series of new open-source deep-learning algorithms to accelerate Bayesian full-waveform point source inversion of microseismic events. Inferring the joint posterior probability distribution of moment tensor components and source location is key for rigorous uncertainty quantification. However, the inference process requires forward modelling of microseismic traces for each set of parameters explored by the sampling algorithm, which makes the inference very computationally intensive. In this paper we focus on accelerating this process by training deep-learning models to learn the mapping between source location and seismic traces for a given 3D heterogeneous velocity model and a fixed isotropic moment tensor for the sources. These trained emulators replace the expensive solution of the elastic wave equation in the inference process. We compare our results with a previous study that used emulators based on Gaussian processes to invert microseismic events. For fairness of comparison, we train our emulators on the same microseismic traces and using the same geophysical setting. We show that all of our models provide more accurate predictions, ∼ 100 times faster predictions than the method based on Gaussian processes, and a (105) speed-up factor over a pseudo-spectral method for waveform generation. For example, a 2 s long synthetic trace can be generated in ∼ 10 ms on a common laptop processor, instead of ∼ 1 h using a pseudo-spectral method on a high-profile graphics processing unit card. We also show that our inference results are in excellent agreement with those obtained from traditional location methods based on travel time estimates. The speed, accuracy, and scalability of our open-source deep-learning models pave the way for extensions of these emulators to generic source mechanisms and application to joint Bayesian inversion of moment tensor components and source location using full waveforms.</p