Yihui Ren

Dmitrii Torbunov, Yi Huang, Haiwang Yu et al.

Unpaired image-to-image translation has broad applications in art, design, and scientific simulations. One early breakthrough was CycleGAN that emphasizes one-to-one mappings between two unpaired image domains via generative-adversarial networks (GAN) coupled with the cycle-consistency constraint, while more recent works promote one-to-many mapping to boost diversity of the translated images. Motivated by scientific simulation and one-to-one needs, this work revisits the classic CycleGAN framework and boosts its performance to outperform more contemporary models without relaxing the cycle-consistency constraint. To achieve this, we equip the generator with a Vision Transformer (ViT) and employ necessary training and regularization techniques. Compared to previous best-performing models, our model performs better and retains a strong correlation between the original and translated image. An accompanying ablation study shows that both the gradient penalty and self-supervised pre-training are crucial to the improvement. To promote reproducibility and open science, the source code, hyperparameter configurations, and pre-trained model are available at https://github.com/LS4GAN/uvcgan.

Dmitrii Torbunov, Yi Huang, Huan-Hsin Tseng et al.

An unpaired image-to-image (I2I) translation technique seeks to find a mapping between two domains of data in a fully unsupervised manner. While initial solutions to the I2I problem were provided by generative adversarial neural networks (GANs), diffusion models (DMs) currently hold the state-of-the-art status on the I2I translation benchmarks in terms of Frechet inception distance (FID). Yet, DMs suffer from limitations, such as not using data from the source domain during the training or maintaining consistency of the source and translated images only via simple pixel-wise errors. This work improves a recent UVCGAN model and equips it with modern advancements in model architectures and training procedures. The resulting revised model significantly outperforms other advanced GAN- and DM-based competitors on a variety of benchmarks. In the case of Male-to-Female translation of CelebA, the model achieves more than 40% improvement in FID score compared to the state-of-the-art results. This work also demonstrates the ineffectiveness of the pixel-wise I2I translation faithfulness metrics and suggests their revision. The code and trained models are available at https://github.com/LS4GAN/uvcgan2

Shuaiwen Leon Song, Bonnie Kruft, Minjia Zhang et al. · microsoft-research

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.

Haiyu Wang, Yutong Wang, Leshu Li et al.

Vision-language models (VLMs) deliver strong multimodal reasoning capabilities, but their large computational cost and high parameter counts make deployment challenging on resource-constrained devices. Low-rank decomposition has emerged as a promising compression technique, yet existing methods often optimize local matrix reconstruction error, rely on uniform or heuristic rank allocation, and focus mainly on attention projections while leaving feed-forward networks underexplored. In this paper, we propose~\textit{LASER} (\textbf{L}oss-\textbf{A}ware \textbf{S}ingular-value d\textbf{E}composition and \textbf{R}ank allocation), a low-rank compression framework for efficient low-precision VLM inference. LASER derives a curvature-weighted SVD objective from a second-order approximation of the model loss and uses Kronecker-factored Fisher information to guide decomposition toward downstream performance rather than reconstruction alone. We further introduce a loss-aware cross-layer rank allocation strategy based on calibration gradients, enabling more effective parameter budgeting across layers. Finally, we extend low-rank compression to FFN layers through a hybrid scheme that combines SVD with quantization. The evaluation results show that LASER achieves more than $2.3\times$ decoding speedup over previous work while preserving strong accuracy under low-precision inference.

Yi Huang, Yihui Ren, Shinjae Yoo et al.

High-energy large-scale particle colliders produce data at high speed in the order of 1 terabytes per second in nuclear physics and petabytes per second in high-energy physics. Developing real-time data compression algorithms to reduce such data at high throughput to fit permanent storage has drawn increasing attention. Specifically, at the newly constructed sPHENIX experiment at the Relativistic Heavy Ion Collider (RHIC), a time projection chamber is used as the main tracking detector, which records particle trajectories in a volume of a three-dimensional (3D) cylinder. The resulting data are usually very sparse with occupancy around 10.8%. Such sparsity presents a challenge to conventional learning-free lossy compression algorithms, such as SZ, ZFP, and MGARD. The 3D convolutional neural network (CNN)-based approach, Bicephalous Convolutional Autoencoder (BCAE), outperforms traditional methods both in compression rate and reconstruction accuracy. BCAE can also utilize the computation power of graphical processing units suitable for deployment in a modern heterogeneous high-performance computing environment. This work introduces two BCAE variants: BCAE++ and BCAE-2D. BCAE++ achieves a 15% better compression ratio and a 77% better reconstruction accuracy measured in mean absolute error compared with BCAE. BCAE-2D treats the radial direction as the channel dimension of an image, resulting in a 3x speedup in compression throughput. In addition, we demonstrate an unbalanced autoencoder with a larger decoder can improve reconstruction accuracy without significantly sacrificing throughput. Lastly, we observe both the BCAE++ and BCAE-2D can benefit more from using half-precision mode in throughput (76-79% increase) without loss in reconstruction accuracy. The source code and links to data and pretrained models can be found at https://github.com/BNL-DAQ-LDRD/NeuralCompression_v2.

Yi Huang, Dmitrii Torbunov, Brett Viren et al.

Deep learning algorithms often are trained and deployed on different datasets. Any systematic difference between the training and a test dataset may degrade the algorithm performance--what is known as the domain shift problem. This issue is prevalent in many scientific domains where algorithms are trained on simulated data but applied to real-world datasets. Typically, the domain shift problem is solved through various domain adaptation methods. However, these methods are often tailored for a specific downstream task and may not easily generalize to different tasks. This work explores the feasibility of using an alternative way to solve the domain shift problem that is not specific to any downstream algorithm. The proposed approach relies on modern Unpaired Image-to-Image translation techniques, designed to find translations between different image domains in a fully unsupervised fashion. In this study, the approach is applied to a domain shift problem commonly encountered in Liquid Argon Time Projection Chamber (LArTPC) detector research when seeking a way to translate samples between two differently distributed detector datasets deterministically. This translation allows for mapping real-world data into the simulated data domain where the downstream algorithms can be run with much less domain-shift-related degradation. Conversely, using the translation from the simulated data in a real-world domain can increase the realism of the simulated dataset and reduce the magnitude of any systematic uncertainties. We adapted several UI2I translation algorithms to work on scientific data and demonstrated the viability of these techniques for solving the domain shift problem with LArTPC detector data. To facilitate further development of domain adaptation techniques for scientific datasets, the "Simple Liquid-Argon Track Samples" dataset used in this study also is published.

Wei Chen, Yihui Ren, Ai Kagawa et al.

Fast screening of drug molecules based on the ligand binding affinity is an important step in the drug discovery pipeline. Graph neural fingerprint is a promising method for developing molecular docking surrogates with high throughput and great fidelity. In this study, we built a COVID-19 drug docking dataset of about 300,000 drug candidates on 23 coronavirus protein targets. With this dataset, we trained graph neural fingerprint docking models for high-throughput virtual COVID-19 drug screening. The graph neural fingerprint models yield high prediction accuracy on docking scores with the mean squared error lower than $0.21$ kcal/mol for most of the docking targets, showing significant improvement over conventional circular fingerprint methods. To make the neural fingerprints transferable for unknown targets, we also propose a transferable graph neural fingerprint method trained on multiple targets. With comparable accuracy to target-specific graph neural fingerprint models, the transferable model exhibits superb training and data efficiency. We highlight that the impact of this study extends beyond COVID-19 dataset, as our approach for fast virtual ligand screening can be easily adapted and integrated into a general machine learning-accelerated pipeline to battle future bio-threats.

Shixin Ji, Jinming Zhuang, Sarah Schultz et al.

Spatially partitioned heterogeneous accelerators (HAs) are increasingly adopted in embedded systems for their performance and flexibility. Yet most existing HA design frameworks optimize primarily for throughput or quality-of-service (QoS) metrics. They often overlook safety-critical real-time requirements, including hardware support for predictable execution, real-time-aware design space exploration (DSE), and rigorous schedulability analysis. These requirements are essential in safety-critical applications such as smart transportation, where schedulability guarantees directly affect system safety. To address this gap, we present PHAROS, a real-time-centric HA design framework. PHAROS introduces preemption mechanisms and scheduler designs for spatially partitioned HAs under first-in-first-out (FIFO) and earliest-deadline-first (EDF) policies. Leveraging modern real-time theory, we further develop a soft real-time (SRT) schedulability-oriented DSE with objectives and constraints tailored to SRT schedulability. Through comprehensive modeling, analysis, and evaluation across diverse applications, we show that PHAROS's DSE discovers more feasible configurations for a broader range of task sets than throughput-oriented DSE baselines while delivering improved real-time performance. We also provide response-time analyses for the supported scheduling algorithms.

Shubha R. Kharel, Prashansa Mukim, Piotr Maj et al.

Extreme edge-AI systems, such as those in readout ASICs for radiation detection, must operate under stringent hardware constraints such as micron-level dimensions, sub-milliwatt power, and nanosecond-scale speed while providing clear accuracy advantages over traditional architectures. Finding ideal solutions means identifying optimal AI and ASIC design choices from a design space that has explosively expanded during the merger of these domains, creating non-trivial couplings which together act upon a small set of solutions as constraints tighten. It is impractical, if not impossible, to manually determine ideal choices among possibilities that easily exceed billions even in small-size problems. Existing methods to bridge this gap have leveraged theoretical understanding of hardware to f architecture search. However, the assumptions made in computing such theoretical metrics are too idealized to provide sufficient guidance during the difficult search for a practical implementation. Meanwhile, theoretical estimates for many other crucial metrics (like delay) do not even exist and are similarly variable, dependent on parameters of the process design kit (PDK). To address these challenges, we present a study that employs intelligent search using multi-objective Bayesian optimization, integrating both neural network search and ASIC synthesis in the loop. This approach provides reliable feedback on the collective impact of all cross-domain design choices. We showcase the effectiveness of our approach by finding several Pareto-optimal design choices for effective and efficient neural networks that perform real-time feature extraction from input pulses within the individual pixels of a readout ASIC.

Dmitrii Torbunov, Yihui Ren, Animesh Ghose et al.

Event-based cameras (EBCs) have emerged as a bio-inspired alternative to traditional cameras, offering advantages in power efficiency, temporal resolution, and high dynamic range. However, the development of image analysis methods for EBCs is challenging due to the sparse and asynchronous nature of the data. This work addresses the problem of object detection for EBC cameras. The current approaches to EBC object detection focus on constructing complex data representations and rely on specialized architectures. We introduce I2EvDet (Image-to-Event Detection), a novel adaptation framework that bridges mainstream object detection with temporal event data processing. First, we demonstrate that a Real-Time DEtection TRansformer, or RT-DETR, a state-of-the-art natural image detector, trained on a simple image-like representation of the EBC data achieves performance comparable to specialized EBC methods. Next, as part of our framework, we develop an efficient adaptation technique that transforms image-based detectors into event-based detection models by modifying their frozen latent representation space through minimal architectural additions. The resulting EvRT-DETR model reaches state-of-the-art performance on the standard benchmark datasets Gen1 (mAP $+2.3$) and 1Mpx/Gen4 (mAP $+1.4$). These results demonstrate a fundamentally new approach to EBC object detection through principled adaptation of mainstream architectures, offering an efficient alternative with potential applications to other temporal visual domains. The code is available at: https://github.com/realtime-intelligence/evrt-detr

Dmitrii Torbunov, Yihui Ren, Lijun Wu et al.

Uncertainty quantification is critical in scientific inverse problems to distinguish identifiable parameters from those that remain ambiguous given available measurements. The Conditional Diffusion Model-based Inverse Problem Solver (CDI) has previously demonstrated effective probabilistic inference for one-dimensional temporal signals, but its applicability to higher-dimensional spatial data remains unexplored. We extend CDI to two-dimensional spatial conditioning, enabling probabilistic parameter inference directly from spatial observations. We validate this extension on convergent beam electron diffraction (CBED) parameter inference - a challenging multi-parameter inverse problem in materials characterization where sample geometry, electronic structure, and thermal properties must be extracted from 2D diffraction patterns. Using simulated CBED data with ground-truth parameters, we demonstrate that CDI produces well-calibrated posterior distributions that accurately reflect measurement constraints: tight distributions for well-determined quantities and appropriately broad distributions for ambiguous parameters. In contrast, standard regression methods - while appearing accurate on aggregate metrics - mask this underlying uncertainty by predicting training set means for poorly constrained parameters. Our results confirm that CDI successfully extends from temporal to spatial domains, providing the genuine uncertainty information required for robust scientific inference.

Arman Akbari, Jian Gao, Yifei Zou et al.

Engineering design operates through hierarchical abstraction from system specifications to component implementations, requiring visual understanding coupled with mathematical reasoning at each level. While Multi-modal Large Language Models (MLLMs) excel at natural image tasks, their ability to extract mathematical models from technical diagrams remains unexplored. We present \textbf{CircuitSense}, a comprehensive benchmark evaluating circuit understanding across this hierarchy through 8,006+ problems spanning component-level schematics to system-level block diagrams. Our benchmark uniquely examines the complete engineering workflow: Perception, Analysis, and Design, with a particular emphasis on the critical but underexplored capability of deriving symbolic equations from visual inputs. We introduce a hierarchical synthetic generation pipeline consisting of a grid-based schematic generator and a block diagram generator with auto-derived symbolic equation labels. Comprehensive evaluation of six state-of-the-art MLLMs, including both closed-source and open-source models, reveals fundamental limitations in visual-to-mathematical reasoning. Closed-source models achieve over 85\% accuracy on perception tasks involving component recognition and topology identification, yet their performance on symbolic derivation and analytical reasoning falls below 19\%, exposing a critical gap between visual parsing and symbolic reasoning. Models with stronger symbolic reasoning capabilities consistently achieve higher design task accuracy, confirming the fundamental role of mathematical understanding in circuit synthesis and establishing symbolic reasoning as the key metric for engineering competence.

Dmitrii Torbunov, Onur Okuducu, Yi Huang et al.

Continuous video monitoring in surveillance, robotics, and wearable systems faces a fundamental power constraint: conventional RGB cameras consume substantial energy through fixed-rate capture. Event cameras offer sparse, motion-driven sensing with low power consumption, but produce asynchronous event streams rather than RGB video. We propose a hybrid capture paradigm that records sparse RGB keyframes alongside continuous event streams, then reconstructs full RGB video offline -- reducing capture power consumption while maintaining standard video output for downstream applications. We introduce the Image and Event to Video (IE2Video) task: reconstructing RGB video sequences from a single initial frame and subsequent event camera data. We investigate two architectural strategies: adapting an autoregressive model (HyperE2VID) for RGB generation, and injecting event representations into a pretrained text-to-video diffusion model (LTX) via learned encoders and low-rank adaptation. Our experiments demonstrate that the diffusion-based approach achieves 33\% better perceptual quality than the autoregressive baseline (0.283 vs 0.422 LPIPS). We validate our approach across three event camera datasets (BS-ERGB, HS-ERGB far/close) at varying sequence lengths (32-128 frames), demonstrating robust cross-dataset generalization with strong performance on unseen capture configurations.

Ozgur O. Kilic, David K. Park, Yihui Ren et al.

Large-scale scientific collaborations like ATLAS, Belle II, CMS, DUNE, and others involve hundreds of research institutes and thousands of researchers spread across the globe. These experiments generate petabytes of data, with volumes soon expected to reach exabytes. Consequently, there is a growing need for computation, including structured data processing from raw data to consumer-ready derived data, extensive Monte Carlo simulation campaigns, and a wide range of end-user analysis. To manage these computational and storage demands, centralized workflow and data management systems are implemented. However, decisions regarding data placement and payload allocation are often made disjointly and via heuristic means. A significant obstacle in adopting more effective heuristic or AI-driven solutions is the absence of a quick and reliable introspective dynamic model to evaluate and refine alternative approaches. In this study, we aim to develop such an interactive system using real-world data. By examining job execution records from the PanDA workflow management system, we have pinpointed key performance indicators such as queuing time, error rate, and the extent of remote data access. The dataset includes five months of activity. Additionally, we are creating a generative AI model to simulate time series of payloads, which incorporate visible features like category, event count, and submitting group, as well as hidden features like the total computational load-derived from existing PanDA records and computing site capabilities. These hidden features, which are not visible to job allocators, whether heuristic or AI-driven, influence factors such as queuing times and data movement.

Xihaier Luo, Samuel Lurvey, Yi Huang et al.

High-energy, large-scale particle colliders in nuclear and high-energy physics generate data at extraordinary rates, reaching up to $1$ terabyte and several petabytes per second, respectively. The development of real-time, high-throughput data compression algorithms capable of reducing this data to manageable sizes for permanent storage is of paramount importance. A unique characteristic of the tracking detector data is the extreme sparsity of particle trajectories in space, with an occupancy rate ranging from approximately $10^{-6}$ to $10\%$. Furthermore, for downstream tasks, a continuous representation of this data is often more useful than a voxel-based, discrete representation due to the inherently continuous nature of the signals involved. To address these challenges, we propose a novel approach using implicit neural representations for data learning and compression. We also introduce an importance sampling technique to accelerate the network training process. Our method is competitive with traditional compression algorithms, such as MGARD, SZ, and ZFP, while offering significant speed-ups and maintaining negligible accuracy loss through our importance sampling strategy.

Wei Xu, Derek Freeman DeSantis, Xihaier Luo et al.

Learning a continuous and reliable representation of physical fields from sparse sampling is challenging and it affects diverse scientific disciplines. In a recent work, we present a novel model called MMGN (Multiplicative and Modulated Gabor Network) with implicit neural networks. In this work, we design additional studies leveraging explainability methods to complement the previous experiments and further enhance the understanding of latent representations generated by the model. The adopted methods are general enough to be leveraged for any latent space inspection. Preliminary results demonstrate the contextual information incorporated in the latent representations and their impact on the model performance. As a work in progress, we will continue to verify our findings and develop novel explainability approaches.

Lizhi Ma, Yi-Xiang Hu, Yihui Ren et al.

Databricks job orchestration systems (e.g., LeJOT) reduce cloud costs by selecting low-priced compute configurations while meeting latency and dependency constraints. Accurate execution-time prediction under heterogeneous instance types and non-stationary runtime conditions is therefore critical. Existing pipelines rely on static, manually engineered features that under-capture runtime effects (e.g., partition pruning, data skew, and shuffle amplification), and predictive signals are scattered across logs, metadata, and job scripts-lengthening update cycles and increasing engineering overhead. We present LeJOT-AutoML, an agent-driven AutoML framework that embeds large language model agents throughout the ML lifecycle. LeJOT-AutoML combines retrieval-augmented generation over a domain knowledge base with a Model Context Protocol toolchain (log parsers, metadata queries, and a read-only SQL sandbox) to analyze job artifacts, synthesize and validate feature-extraction code via safety gates, and train/select predictors. This design materializes runtime-derived features that are difficult to obtain through static analysis alone. On enterprise Databricks workloads, LeJOT-AutoML generates over 200 features and reduces the feature-engineering and evaluation loop from weeks to 20-30 minutes, while maintaining competitive prediction accuracy. Integrated into the LeJOT pipeline, it enables automated continuous model updates and achieves 19.01% cost savings in our deployment setting through improved orchestration.

Xi Yu, Dmitrii Torbunov, Soumyajit Mandal et al.

The design of Analog and Mixed-Signal (AMS) integrated circuits remains heavily reliant on expert knowledge, with transistor sizing a major bottleneck due to nonlinear behavior, high-dimensional design spaces, and strict performance constraints. Existing Electronic Design Automation (EDA) methods typically frame sizing as static black-box optimization, resulting in inefficient and less robust solutions. Although Large Language Models (LLMs) exhibit strong reasoning abilities, they are not suited for precise numerical optimization in AMS sizing. To address this gap, we propose AutoSizer, a reflective LLM-driven meta-optimization framework that unifies circuit understanding, adaptive search-space construction, and optimization orchestration in a closed loop. It employs a two-loop optimization framework, with an inner loop for circuit sizing and an outer loop that analyzes optimization dynamics and constraints to iteratively refine the search space from simulation feedback. We further introduce AMS-SizingBench, an open benchmark comprising 24 diverse AMS circuits in SKY130 CMOS technology, designed to evaluate adaptive optimization policies under realistic simulator-based constraints. AutoSizer experimentally achieves higher solution quality, faster convergence, and higher success rate across varying circuit difficulties, outperforming both traditional optimization methods and existing LLM-based agents.

Tasnuva Chowdhury, Tadashi Maeno, Fatih Furkan Akman et al.

The collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained increasing importance in science experiments. Data processing workflows typically consist of multiple intricate steps, and the precise specification of resource requirements is crucial for each step to allocate optimal resources for effective processing. Estimating resource requirements in advance is challenging due to a wide range of analysis scenarios, varying skill levels among community members, and the continuously increasing spectrum of computing options. One practical approach to mitigate these challenges involves initially processing a subset of each step to measure precise resource utilization from actual processing profiles before completing the entire step. While this two-staged approach enables processing on optimal resources for most of the workflow, it has drawbacks such as initial inaccuracies leading to potential failures and suboptimal resource usage, along with overhead from waiting for initial processing completion, which is critical for fast-turnaround analyses. In this context, our study introduces a novel pipeline of machine learning models within a comprehensive workflow management system, the Production and Distributed Analysis (PanDA) system. These models employ advanced machine learning techniques to predict key resource requirements, overcoming challenges posed by limited upfront knowledge of characteristics at each step. Accurate forecasts of resource requirements enable informed and proactive decision-making in workflow management, enhancing the efficiency of handling diverse, complex workflows across heterogeneous resources.

David Park, Shuhang Li, Yi Huang et al.

Large language models have revolutionized artificial intelligence by enabling large, generalizable models trained through self-supervision. This paradigm has inspired the development of scientific foundation models (FMs). However, applying this capability to experimental particle physics is challenging due to the sparse, spatially distributed nature of detector data, which differs dramatically from natural language. This work addresses if an FM for particle physics can scale and generalize across diverse tasks. We introduce a new dataset with more than 11 million particle collision events and a suite of downstream tasks and labeled data for evaluation. We propose a novel self-supervised training method for detector data and demonstrate its neural scalability with models that feature up to 188 million parameters. With frozen weights and task-specific adapters, this FM consistently outperforms baseline models across all downstream tasks. The performance also exhibits robust data-efficient adaptation. Further analysis reveals that the representations extracted by the FM are task-agnostic but can be specialized via a single linear mapping for different downstream tasks.

Guang Zhao, Xihaier Luo, Seungjun Lee et al.

Mesoscale ocean dynamics play a critical role in climate systems, governing heat transport, hurricane genesis, and drought patterns. However, simulating these processes at high resolution remains computationally prohibitive due to their nonlinear, multiscale nature and vast spatiotemporal domains. Implicit neural representations (INRs) reduce the computational costs as resolution-independent surrogates but fail in many-query scenarios (inverse modeling) requiring rapid evaluations across diverse parameters. We present PINROD, a novel framework combining dynamics-aware implicit neural representations with parameterized neural ordinary differential equations to address these limitations. By integrating parametric dependencies into latent dynamics, our method efficiently captures nonlinear oceanic behavior across varying boundary conditions and physical parameters. Experiments on ocean mesoscale activity data show superior accuracy over existing baselines and improved computational efficiency compared to standard numerical simulations.

Yi Huang, Yeonju Go, Jin Huang et al.

High-energy large-scale particle colliders generate data at extraordinary rates. Developing real-time high-throughput data compression algorithms to reduce data volume and meet the bandwidth requirement for storage has become increasingly critical. Deep learning is a promising technology that can address this challenging topic. At the newly constructed sPHENIX experiment at the Relativistic Heavy Ion Collider, a Time Projection Chamber (TPC) serves as the main tracking detector, which records three-dimensional particle trajectories in a volume of a gas-filled cylinder. In terms of occupancy, the resulting data flow can be very sparse reaching $10^{-3}$ for proton-proton collisions. Such sparsity presents a challenge to conventional learning-free lossy compression algorithms, such as SZ, ZFP, and MGARD. In contrast, emerging deep learning-based models, particularly those utilizing convolutional neural networks for compression, have outperformed these conventional methods in terms of compression ratios and reconstruction accuracy. However, research on the efficacy of these deep learning models in handling sparse datasets, like those produced in particle colliders, remains limited. Furthermore, most deep learning models do not adapt their processing speeds to data sparsity, which affects efficiency. To address this issue, we propose a novel approach for TPC data compression via key-point identification facilitated by sparse convolution. Our proposed algorithm, BCAE-VS, achieves a $75\%$ improvement in reconstruction accuracy with a $10\%$ increase in compression ratio over the previous state-of-the-art model. Additionally, BCAE-VS manages to achieve these results with a model size over two orders of magnitude smaller. Lastly, we have experimentally verified that as sparsity increases, so does the model's throughput.

Feiqin Zhu, Dmitrii Torbunov, Zhongjing Jiang et al.

Parameter estimation, which represents a classical inverse problem, is often ill-posed as different parameter combinations can yield identical outputs. This non-uniqueness poses a critical barrier to accurate and unique identification. This work introduces a novel parameter estimation framework to address such limits: the Joint Conditional Diffusion Model-based Inverse Problem Solver (JCDI). By leveraging the stochasticity of diffusion models, JCDI produces possible solutions revealing underlying distributions. Joint conditioning on multiple observations further narrows the posterior distributions of non-identifiable parameters. For the challenging task in dynamic power systems: composite load model parameterization, JCDI achieves a 58.6% reduction in parameter estimation error compared to the single-condition model. It also accurately replicates system's dynamic responses under various electrical faults, with root mean square errors below 4*10^(-3), outperforming existing deep-reinforcement-learning and supervised learning approaches. Given its data-driven nature, JCDI provides a universal framework for parameter estimation while effectively mitigating the non-uniqueness challenge across scientific domains.

Xihaier Luo, Wei Xu, Yihui Ren et al.

Reliably reconstructing physical fields from sparse sensor data is a challenge that frequently arises in many scientific domains. In practice, the process generating the data often is not understood to sufficient accuracy. Therefore, there is a growing interest in using the deep neural network route to address the problem. This work presents a novel approach that learns a continuous representation of the physical field using implicit neural representations (INRs). Specifically, after factorizing spatiotemporal variability into spatial and temporal components using the separation of variables technique, the method learns relevant basis functions from sparsely sampled irregular data points to develop a continuous representation of the data. In experimental evaluations, the proposed model outperforms recent INR methods, offering superior reconstruction quality on simulation data from a state-of-the-art climate model and a second dataset that comprises ultra-high resolution satellite-based sea surface temperature fields.

Xihaier Luo, Balasubramanya T. Nadiga, Yihui Ren et al.

Since model bias and associated initialization shock are serious shortcomings that reduce prediction skills in state-of-the-art decadal climate prediction efforts, we pursue a complementary machine-learning-based approach to climate prediction. The example problem setting we consider consists of predicting natural variability of the North Atlantic sea surface temperature on the interannual timescale in the pre-industrial control simulation of the Community Earth System Model (CESM2). While previous works have considered the use of recurrent networks such as convolutional LSTMs and reservoir computing networks in this and other similar problem settings, we currently focus on the use of feedforward convolutional networks. In particular, we find that a feedforward convolutional network with a Densenet architecture is able to outperform a convolutional LSTM in terms of predictive skill. Next, we go on to consider a probabilistic formulation of the same network based on Stein variational gradient descent and find that in addition to providing useful measures of predictive uncertainty, the probabilistic (Bayesian) version improves on its deterministic counterpart in terms of predictive skill. Finally, we characterize the reliability of the ensemble of ML models obtained in the probabilistic setting by using analysis tools developed in the context of ensemble numerical weather prediction.

Yi Huang, Yihui Ren, Shinjae Yoo et al.

Real-time data collection and analysis in large experimental facilities present a great challenge across multiple domains, including high energy physics, nuclear physics, and cosmology. To address this, machine learning (ML)-based methods for real-time data compression have drawn significant attention. However, unlike natural image data, such as CIFAR and ImageNet that are relatively small-sized and continuous, scientific data often come in as three-dimensional data volumes at high rates with high sparsity (many zeros) and non-Gaussian value distribution. This makes direct application of popular ML compression methods, as well as conventional data compression methods, suboptimal. To address these obstacles, this work introduces a dual-head autoencoder to resolve sparsity and regression simultaneously, called \textit{Bicephalous Convolutional AutoEncoder} (BCAE). This method shows advantages both in compression fidelity and ratio compared to traditional data compression methods, such as MGARD, SZ, and ZFP. To achieve similar fidelity, the best performer among the traditional methods can reach only half the compression ratio of BCAE. Moreover, a thorough ablation study of the BCAE method shows that a dedicated segmentation decoder improves the reconstruction.

Wei Xu, Xihaier Luo, Yihui Ren et al.

We present a study using a class of post-hoc local explanation methods i.e., feature importance methods for "understanding" a deep learning (DL) emulator of climate. Specifically, we consider a multiple-input-single-output emulator that uses a DenseNet encoder-decoder architecture and is trained to predict interannual variations of sea surface temperature (SST) at 1, 6, and 9 month lead times using the preceding 36 months of (appropriately filtered) SST data. First, feature importance methods are employed for individual predictions to spatio-temporally identify input features that are important for model prediction at chosen geographical regions and chosen prediction lead times. In a second step, we also examine the behavior of feature importance in a generalized sense by considering an aggregation of the importance heatmaps over training samples. We find that: 1) the climate emulator's prediction at any geographical location depends dominantly on a small neighborhood around it; 2) the longer the prediction lead time, the further back the "importance" extends; and 3) to leading order, the temporal decay of "importance" is independent of geographical location. An ablation experiment is adopted to verify the findings. From the perspective of climate dynamics, these findings suggest a dominant role for local processes and a negligible role for remote teleconnections at the spatial and temporal scales we consider. From the perspective of network architecture, the spatio-temporal relations between the inputs and outputs we find suggest potential model refinements. We discuss further extensions of our methods, some of which we are considering in ongoing work.

Yihui Ren, Shinjae Yoo, Adolfy Hoisie

This work examines the performance of leading-edge systems designed for machine learning computing, including the NVIDIA DGX-2, Amazon Web Services (AWS) P3, IBM Power System Accelerated Compute Server AC922, and a consumer-grade Exxact TensorEX TS4 GPU server. Representative deep learning workloads from the fields of computer vision and natural language processing are the focus of the analysis. Performance analysis is performed along with a number of important dimensions. Performance of the communication interconnects and large and high-throughput deep learning models are considered. Different potential use models for the systems as standalone and in the cloud also are examined. The effect of various optimization of the deep learning models and system configurations is included in the analysis.