Generative AI poses both opportunities and risks for solving inverse design problems in the sciences. Generative tools provide the ability to expand and refine a search space autonomously, but do so at the cost of exploring low-quality regions until sufficiently fine tuned. Here, we propose a queue prioritization algorithm that combines generative modeling and active learning in the context of a distributed workflow for exploring complex design spaces. We find that incorporating an active learning model to prioritize top design candidates can prevent a generative AI workflow from expending resources on nonsensical candidates and halt potential generative model decay. For an existing generative AI workflow for discovering novel molecular structure candidates for carbon capture, our active learning approach significantly increases the number of high-quality candidates identified by the generative model. We find that, out of 1000 novel candidates, our workflow without active learning can generate an average of 281 high-performing candidates, while our proposed prioritization with active learning can generate an average 604 high-performing candidates.

Workflow and serverless frameworks have empowered new approaches to distributed application design by abstracting compute resources. However, their typically limited or one-size-fits-all support for advanced data flow patterns leaves optimization to the application programmer—optimization that becomes more difficult as data become larger. The transparent object proxy, which provides wide-area references that can resolve to data regardless of location, has been demonstrated as an effective low-level building block in such situations. Here we propose three high-level proxy-based programming patterns—distributed futures, streaming, and ownership—that make the power of the proxy pattern usable for more complex and dynamic distributed program structures. We motivate these patterns via careful review of application requirements and describe implementations of each pattern. We evaluate our implementations through a suite of benchmarks and by applying them in three meaningful scientific applications, in which we demonstrate substantial improvements in runtime, throughput, and memory usage.

Workflow systems provide a convenient way for users to write large-scale applications by composing independent tasks into large graphs that can be executed concurrently on high-performance clusters. In many newer workflow systems, tasks are often expressed as a combination of function invocations in a high-level language. Because necessary code and data are not statically known prior to execution, they must be moved into the cluster at runtime. An obvious way of doing this is to translate function invocations into self-contained executable programs and run them as usual, but this brings a hefty performance penalty: a function invocation now needs to piggyback its context with extra code and data to a remote node, and the remote node needs to take extra time to reconstruct the invocation's context before executing it, both detrimental to lightweight short-running functions.

We present a scalable, end-to-end workflow for protein design. By augmenting protein sequences with natural language descriptions of their biochemical properties, we train generative models that can be preferentially aligned with protein fitness landscapes. Through complex experimental-and simulation-based observations, we integrate these measures as preferred parameters for generating new protein variants and demonstrate our workflow on five diverse supercomputers. We achieve >1 ExaFLOPS sustained performance in mixed precision on each supercomputer and a maximum sustained performance of 4.11 Ex-aFLOPS and peak performance of 5.57 ExaFLOPS. We establish the scientific performance of our model on two tasks: (1) across a predetermined benchmark dataset of deep mutational scanning experiments to optimize the fitness-determining mutations in the yeast protein HIS7, and (2) in optimizing the design of the enzyme malate dehydrogenase to achieve lower activation barriers (and therefore increased catalytic rates) using simulation data. Our implementation thus sets high watermarks for multimodal protein design workflows.

Deep learning methods are transforming research, enabling new techniques, and ultimately leading to new discoveries. As the demand for more capable AI models continues to grow, we are now entering an era of Trillion Parameter Models (TPM), or models with more than a trillion parameters---such as Huawei's PanGu-Σ. We describe a vision for the ecosystem of TPM users and providers that caters to the specific needs of the scientific community. We then outline the significant technical challenges and open problems in system design for serving TPMs to enable scientific research and discovery. Specifically, we describe the requirements of a comprehensive software stack and interfaces to support the diverse and flexible requirements of researchers.

Advances in networks, accelerators, and cloud services encourage programmers to reconsider where to compute---such as when fast networks make it cost-effective to compute on remote accelerators despite added latency. Workflow and cloud-hosted serverless computing frameworks can manage multi-step computations spanning federated collections of cloud, high-performance computing (HPC), and edge systems, but passing data among computational steps via cloud storage can incur high costs. Here, we overcome this obstacle with a new programming paradigm that decouples control flow from data flow by extending the pass-by-reference model to distributed applications. We describe ProxyStore, a system that implements this paradigm by providing object proxies that act as wide-area object references with just-in-time resolution. This proxy model enables data producers to communicate data unilaterally, transparently, and efficiently to both local and remote consumers. We demonstrate the benefits of this model with synthetic benchmarks and real-world scientific applications, running across various computing platforms.

Atomistic-scale simulations are prominent scientific applications that require the repetitive execution of a computationally expensive routine to calculate a system's potential energy. Prior work shows that these expensive routines can be replaced with a machine-learned surrogate approximation to accelerate the simulation at the expense of the overall accuracy. The exact balance of speed and accuracy depends on the specific configuration of the surrogate-modeling workflow and the science itself, and prior work leaves it up to the scientist to find a configuration that delivers the required accuracy for their science problem. Unfortunately, due to the underlying system dynamics, it is rare that a single surrogate configuration presents an optimal accuracy/latency trade-off for the entire simulation. In practice, scientists must choose conservative configurations so that accuracy is always acceptable, forgoing possible acceleration. As an alternative, we propose Proxima, a systematic and automated method for dynamically tuning a surrogate-modeling configuration in response to real-time feedback from the ongoing simulation. Proxima estimates the uncertainty of applying a surrogate approximation in each step of an iterative simulation. Using this information, the specific surrogate configuration can be adjusted dynamically to ensure maximum speedup while sustaining a required accuracy metric. We evaluate Proxima using a Monte Carlo sampling application and find that Proxima respects a wide range of user-defined accuracy goals while achieving speedups of 1.02--5.5X relative to a standard

Despite significant progress in natural language processing, machine learning models require substantial expertannotated training data to perform well in tasks such as named entity recognition (NER) and entity relations extraction. Furthermore, NER is often more complicated when working with scientific text. For example, in polymer science, chemical structure may be encoded using nonstandard naming conventions, the same concept can be expressed using many different terms (synonymy), and authors may refer to polymers with ad-hoc labels. These challenges, which are not unique to polymer science, make it difficult to generate training data, as specialized skills are needed to label text correctly. We have previously designed polyNER, a semi-automated system for efficient identification of scientific entities in text. PolyNER applies word embedding models to generate entity-rich corpora for productive expert labeling, and then uses the resulting labeled data to bootstrap a context-based classifier. PolyNER facilitates a labeling process that is otherwise tedious and expensive. Here, we use active learning to efficiently obtain more annotations from experts and improve performance. Our approach requires just five hours of expert time to achieve discrimination capacity comparable to that of a state-of-the-art chemical NER toolkit.

While the Machine Learning (ML) landscape is evolving rapidly, there has been a relative lag in the development of the “learning systems” needed to enable broad adoption. Furthermore, few such systems are designed to support the specialized requirements of scientific ML. Here we present the Data and Learning Hub for science (DLHub), a multi-tenant system that provides both model repository and serving capabilities with a focus on science applications. DLHub addresses two significant shortcomings in current systems. First, its self-service model repository allows users to share, publish, verify, reproduce, and reuse models, and addresses concerns related to model reproducibility by packaging and distributing models and all constituent components. Second, it implements scalable and low-latency serving capabilities that can leverage parallel and distributed computing resources to democratize access to published models through a simple web interface. Unlike other model serving frameworks, DLHub can store and serve any Python 3-compatible model or processing function, plus multiple-function pipelines. We show that relative to other model serving systems including TensorFlow Serving, SageMaker, and Clipper, DLHub provides greater capabilities, comparable performance without memoization and batching, and significantly better performance when the latter two techniques can be employed. We also describe early uses of DLHub for scientific applications.

Materials discovery is crucial for making scientific advances in many domains. Collections of data from experiments and first-principle computations have spurred interest in applying machine learning methods to create predictive models capable of mapping from composition and crystal structures to materials properties. Generally, these are regression problems with the input being a 1D vector composed of numerical attributes representing the material composition and/or crystal structure. While neural networks consisting of fully connected layers have been applied to such problems, their performance often suffers from the vanishing gradient problem when network depth is increased. Hence, predictive modeling for such tasks has been mainly limited to traditional machine learning techniques such as Random Forest. In this paper, we study and propose design principles for building deep regression networks composed of fully connected layers with numerical vectors as input. We introduce a novel deep regression network with individual residual learning, IRNet, that places shortcut connections after each layer so that each layer learns the residual mapping between its output and input. We use the problem of learning properties of inorganic materials from numerical attributes derived from material composition and/or crystal structure to compare IRNet's performance against that of other machine learning techniques. Using multiple datasets from the Open Quantum Materials Database (OQMD) and Materials Project for training and evaluation, we show that IRNet provides significantly better prediction performance than the state-of-the-art machine learning approaches currently used by domain scientists. We also show that IRNet's use of individual residual learning leads to better convergence during the training phase than when shortcut connections are between multi-layer stacks while maintaining the same number of parameters.

The emerging field of materials informatics has the potential to greatly reduce time-to-market and development costs for new materials. The success of such efforts hinges on access to large, high-quality databases of material properties. However, many such data are only to be found encoded in text within esoteric scientific articles, a situation that makes automated extraction difficult and manual extraction time-consuming and error-prone. To address this challenge, we present a hybrid Information Extraction (IE) pipeline to improve the machine-human partnership with respect to extraction quality and person-hours, through a combination of rule-based, machine learning, and crowdsourcing approaches. Our goal is to leverage computer and human strengths to alleviate the burden on human curators by automating initial extraction tasks before prioritizing and assigning specialized curation tasks to humans with different levels of training: using non-experts for straightforward tasks such as validation of higher accuracy results (e.g., completing partial facts) and domain experts for low-certainty results (e.g., reviewing specialized compound labels). To validate our approaches, we focus on the task of extracting the glass transition temperature of polymers from published articles. Applying our approaches to 6 090 articles, we have so far extracted 259 refined data values. We project that this number will grow considerably as we tune our methods and process more articles, to exceed that found in standard, expert-curated polymer data handbooks while also being easier to keep up-to-date. The freely available data can be found on our Polymer Properties Predictor and Database website at http://pppdb.uchicago.edu.