This paper proposes a new compression paradigm -- Guaranteed Conditional Diffusion with Tensor Correction (GCDTC) -- for lossy scientific data compression. The framework is based on recent conditional diffusion (CD) generative models, and it consists of a conditional diffusion model, tensor correction, and error guarantee. Our diffusion model is a mixture of 3D conditioning and 2D denoising U-Net. The approach leverages a 3D block-based compressing module to address spatiotemporal correlations in structured scientific data. Then, the reverse diffusion process for 2D spatial data is conditioned on the ``slices'' of content latent variables produced by the compressing module. After training, the denoising decoder reconstructs the data with zero noise and content latent variables, and thus it is entirely deterministic. The reconstructed outputs of the CD model are further post-processed by our tensor correction and error guarantee steps to control and ensure a maximum error distortion, which is an inevitable requirement in lossy scientific data compression. Our experiments involving two datasets generated by climate and chemical combustion simulations show that our framework outperforms standard convolutional autoencoders and yields competitive compression quality with an existing scientific data compression algorithm.

We present a foundation model (FM) for lossy scientific data compression, combining a variational autoencoder (VAE) with a hyper-prior structure and a super-resolution (SR) module. The VAE framework uses hyper-priors to model latent space dependencies, enhancing compression efficiency. The SR module refines low-resolution representations into high-resolution outputs, improving reconstruction quality. By alternating between 2D and 3D convolutions, the model efficiently captures spatiotemporal correlations in scientific data while maintaining low computational cost. Experimental results demonstrate that the FM generalizes well to unseen domains and varying data shapes, achieving up to 4 times higher compression ratios than state-of-the-art methods after domain-specific fine-tuning. The SR module improves compression ratio by 30 percent compared to simple upsampling techniques. This approach significantly reduces storage and transmission costs for large-scale scientific simulations while preserving data integrity and fidelity.

Scientists conduct large-scale simulations to compute derived quantities-of-interest (QoI) from primary data. Often, QoI are linked to specific features, regions, or time intervals, such that data can be adaptively reduced without compromising the integrity of QoI. For many spatiotemporal applications, these QoI are binary in nature and represent presence or absence of a physical phenomenon. We present a pipelined compression approach that first uses neural-network-based techniques to derive regions where QoI are highly likely to be present. Then, we employ a Guaranteed Autoencoder (GAE) to compress data with differential error bounds. GAE uses QoI information to apply low-error compression to only these regions. This results in overall high compression ratios while still achieving downstream goals of simulation or data collections. Experimental results are presented for climate data generated from the E3SM Simulation model for downstream quantities such as tropical cyclone and atmospheric river detection and tracking. These results show that our approach is superior to comparable methods in the literature.

Traffic congestion has significant economic, environmental, and social ramifications. Intersection traffic flow dynamics are influenced by numerous factors. While microscopic traffic simulators are valuable tools, they are computationally intensive and challenging to calibrate. Moreover, existing machine-learning approaches struggle to provide lane-specific waveforms or adapt to intersection topology and traffic patterns. In this study, we propose two efficient and accurate "Digital Twin" models for intersections, leveraging Graph Attention Neural Networks (GAT). These attentional graph auto-encoder digital twins capture temporal, spatial, and contextual aspects of traffic within intersections, incorporating various influential factors such as high-resolution loop detector waveforms, signal state records, driving behaviors, and turning-movement counts. Trained on diverse counterfactual scenarios across multiple intersections, our models generalize well, enabling the estimation of detailed traffic waveforms for any intersection approach and exit lanes. Multi-scale error metrics demonstrate that our models perform comparably to microsimulations. The primary application of our study lies in traffic signal optimization, a pivotal area in transportation systems research. These lightweight digital twins can seamlessly integrate into corridor and network signal timing optimization frameworks. Furthermore, our study's applications extend to lane reconfiguration, driving behavior analysis, and facilitating informed decisions regarding intersection safety and efficiency enhancements. A promising avenue for future research involves extending this approach to urban freeway corridors and integrating it with measures of effectiveness metrics.

Traffic congestion has significant impacts on both the economy and the environment. Measures of Effectiveness (MOEs) have long been the standard for evaluating the level of service and operational efficiency of traffic intersections. However, the scarcity of traditional high-resolution loop detector data (ATSPM) presents challenges in accurately measuring MOEs or capturing the intricate temporospatial characteristics inherent in urban intersection traffic. In response to this challenge, we have introduced the Multi-Task Deep Learning Digital Twin (MTDT) as a solution for multifaceted and precise intersection traffic flow simulation. MTDT enables accurate, fine-grained estimation of loop detector waveform time series for each lane of movement, alongside successful estimation of several MOEs for each lane group associated with a traffic phase concurrently and for all approaches of an arbitrary urban intersection. Unlike existing deep learning methodologies, MTDT distinguishes itself through its adaptability to local temporal and spatial features, such as signal timing plans, intersection topology, driving behaviors, and turning movement counts. While maintaining a straightforward design, our model emphasizes the advantages of multi-task learning in traffic modeling. By consolidating the learning process across multiple tasks, MTDT demonstrates reduced overfitting, increased efficiency, and enhanced effectiveness by sharing representations learned by different tasks. Furthermore, our approach facilitates sequential computation and lends itself to complete parallelization through GPU implementation. This not only streamlines the computational process but also enhances scalability and performance.

We present an approach called guaranteed block autoencoder that leverages Tensor Correlations (GBATC) for reducing the spatiotemporal data generated by computational fluid dynamics (CFD) and other scientific applications. It uses a multidimensional block of tensors (spanning in space and time) for both input and output, capturing the spatiotemporal and interspecies relationship within a tensor. The tensor consists of species that represent different elements in a CFD simulation. To guarantee the error bound of the reconstructed data, principal component analysis (PCA) is applied to the residual between the original and reconstructed data. This yields a basis matrix, which is then used to project the residual of each instance. The resulting coefficients are retained to enable accurate reconstruction. Experimental results demonstrate that our approach can deliver two orders of magnitude in reduction while still keeping the errors of primary data under scientifically acceptable bounds. Compared to reduction-based approaches based on SZ, our method achieves a substantially higher compression ratio for a given error bound or a better error for a given compression ratio.

Unconditional scene inference and generation are challenging to learn jointly with a single compositional model. Despite encouraging progress on models that extract object-centric representations (''slots'') from images, unconditional generation of scenes from slots has received less attention. This is primarily because learning the multi-object relations necessary to imagine coherent scenes is difficult. We hypothesize that most existing slot-based models have a limited ability to learn object correlations. We propose two improvements that strengthen object correlation learning. The first is to condition the slots on a global, scene-level variable that captures higher-order correlations between slots. Second, we address the fundamental lack of a canonical order for objects in images by proposing to learn a consistent order to use for the autoregressive generation of scene objects. Specifically, we train an autoregressive slot prior to sequentially generate scene objects following a learned order. Ordered slot inference entails first estimating a randomly ordered set of slots using existing approaches for extracting slots from images, then aligning those slots to ordered slots generated autoregressively with the slot prior. Our experiments across three multi-object environments demonstrate clear gains in unconditional scene generation quality. Detailed ablation studies are also provided that validate the two proposed improvements.

We seek to impose linear, equality constraints in feedforward neural networks. As top layer predictors are usually nonlinear, this is a difficult task if we seek to deploy standard convex optimization methods and strong duality. To overcome this, we introduce a new saddle-point Lagrangian with auxiliary predictor variables on which constraints are imposed. Elimination of the auxiliary variables leads to a dual minimization problem on the Lagrange multipliers introduced to satisfy the linear constraints. This minimization problem is combined with the standard learning problem on the weight matrices. From this theoretical line of development, we obtain the surprising interpretation of Lagrange parameters as additional, penultimate layer hidden units with fixed weights stemming from the constraints. Consequently, standard minimization approaches can be used despite the inclusion of Lagrange parameters -- a very satisfying, albeit unexpected, discovery. Examples ranging from multi-label classification to constrained autoencoders are envisaged in the future. The code has been made available at https://github.com/anandrajan0/smartalec

Data compression is becoming critical for storing scientific data because many scientific applications need to store large amounts of data and post process this data for scientific discovery. Unlike image and video compression algorithms that limit errors to primary data, scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). This paper presents a physics-informed compression technique implemented as an end-to-end, scalable, GPU-based pipeline for data compression that addresses this requirement. Our hybrid compression technique combines machine learning techniques and standard compression methods. Specifically, we combine an autoencoder, an error-bounded lossy compressor to provide guarantees on raw data error, and a constraint satisfaction post-processing step to preserve the QoIs within a minimal error (generally less than floating point error). The effectiveness of the data compression pipeline is demonstrated by compressing nuclear fusion simulation data generated by a large-scale fusion code, XGC, which produces hundreds of terabytes of data in a single day. Our approach works within the ADIOS framework and results in compression by a factor of more than 150 while requiring only a few percent of the computational resources necessary for generating the data, making the overall approach highly effective for practical scenarios.

Understanding 3D scenes is a critical prerequisite for autonomous agents. Recently, LiDAR and other sensors have made large amounts of data available in the form of temporal sequences of point cloud frames. In this work, we propose a novel problem -- sequential scene flow estimation (SSFE) -- that aims to predict 3D scene flow for all pairs of point clouds in a given sequence. This is unlike the previously studied problem of scene flow estimation which focuses on two frames. We introduce the SPCM-Net architecture, which solves this problem by computing multi-scale spatiotemporal correlations between neighboring point clouds and then aggregating the correlation across time with an order-invariant recurrent unit. Our experimental evaluation confirms that recurrent processing of point cloud sequences results in significantly better SSFE compared to using only two frames. Additionally, we demonstrate that this approach can be effectively modified for sequential point cloud forecasting (SPF), a related problem that demands forecasting future point cloud frames. Our experimental results are evaluated using a new benchmark for both SSFE and SPF consisting of synthetic and real datasets. Previously, datasets for scene flow estimation have been limited to two frames. We provide non-trivial extensions to these datasets for multi-frame estimation and prediction. Due to the difficulty of obtaining ground truth motion for real-world datasets, we use self-supervised training and evaluation metrics. We believe that this benchmark will be pivotal to future research in this area. All code for benchmark and models will be made accessible.