Abstract:Fitting Gaussian Processes (GPs) provides interpretable aleatoric uncertainty quantification for estimation of spatio-temporal fields. Spatio-temporal deep learning models, while scalable, typically assume a simplistic independent covariance matrix for the response, failing to capture the underlying correlation structure. However, spatio-temporal GPs suffer from issues of scalability and various forms of approximation bias resulting from restrictive assumptions of the covariance kernel function. We propose STACI, a novel framework consisting of a variational Bayesian neural network approximation of non-stationary spatio-temporal GP along with a novel spatio-temporal conformal inference algorithm. STACI is highly scalable, taking advantage of GPU training capabilities for neural network models, and provides statistically valid prediction intervals for uncertainty quantification. STACI outperforms competing GPs and deep methods in accurately approximating spatio-temporal processes and we show it easily scales to datasets with millions of observations.
Abstract:Quantum Machine Learning (QML) holds significant promise for solving computational challenges across diverse domains. However, its practical deployment is constrained by the limitations of noisy intermediate-scale quantum (NISQ) devices, including noise, limited scalability, and trainability issues in variational quantum circuits (VQCs). We introduce the multi-chip ensemble VQC framework, which partitions high-dimensional computations across smaller quantum chips to enhance scalability, trainability, and noise resilience. We show that this approach mitigates barren plateaus, reduces quantum error bias and variance, and maintains robust generalization through controlled entanglement. Designed to align with current and emerging quantum hardware, the framework demonstrates strong potential for enabling scalable QML on near-term devices, as validated by experiments on standard benchmark datasets (MNIST, FashionMNIST, CIFAR-10) and real world dataset (PhysioNet EEG).
Abstract:Conventional Variational Quantum Circuits (VQCs) for Quantum Machine Learning typically rely on a fixed Hermitian observable, often built from Pauli operators. Inspired by the Heisenberg picture, we propose an adaptive non-local measurement framework that substantially increases the model complexity of the quantum circuits. Our introduction of dynamical Hermitian observables with evolving parameters shows that optimizing VQC rotations corresponds to tracing a trajectory in the observable space. This viewpoint reveals that standard VQCs are merely a special case of the Heisenberg representation. Furthermore, we show that properly incorporating variational rotations with non-local observables enhances qubit interaction and information mixture, admitting flexible circuit designs. Two non-local measurement schemes are introduced, and numerical simulations on classification tasks confirm that our approach outperforms conventional VQCs, yielding a more powerful and resource-efficient approach as a Quantum Neural Network.
Abstract:Spatiotemporal learning is challenging due to the intricate interplay between spatial and temporal dependencies, the high dimensionality of the data, and scalability constraints. These challenges are further amplified in scientific domains, where data is often irregularly distributed (e.g., missing values from sensor failures) and high-volume (e.g., high-fidelity simulations), posing additional computational and modeling difficulties. In this paper, we present SCENT, a novel framework for scalable and continuity-informed spatiotemporal representation learning. SCENT unifies interpolation, reconstruction, and forecasting within a single architecture. Built on a transformer-based encoder-processor-decoder backbone, SCENT introduces learnable queries to enhance generalization and a query-wise cross-attention mechanism to effectively capture multi-scale dependencies. To ensure scalability in both data size and model complexity, we incorporate a sparse attention mechanism, enabling flexible output representations and efficient evaluation at arbitrary resolutions. We validate SCENT through extensive simulations and real-world experiments, demonstrating state-of-the-art performance across multiple challenging tasks while achieving superior scalability.
Abstract:Understanding how the brain's complex nonlinear dynamics give rise to adaptive cognition and behavior is a central challenge in neuroscience. These dynamics exhibit scale-free and multifractal properties, influencing the reconfiguration of neural networks. However, conventional neuroimaging models are constrained by linear and stationary assumptions, limiting their ability to capture these processes. Transformer-based architectures, known for capturing long-range dependencies, align well with the brain's hierarchical and temporal organization. We introduce Multi-Band Brain Net (MBBN), a transformer-based framework that models frequency-specific spatiotemporal brain dynamics from fMRI by integrating scale-free network principles with frequency-resolved multi-band self-attention. Trained on three large-scale neuroimaging cohorts (UK Biobank, ABCD, ABIDE) totaling 45,951 individuals, MBBN reveals previously undetectable frequency-dependent network interactions, shedding light on connectivity disruptions in psychiatric conditions (ADHD, ASD, depression). This validation shows robust generalizability and highlights core neural principles conserved across populations. MBBN achieves up to 30.59% higher predictive accuracy than state-of-the-art methods, demonstrating the advantage of frequency-informed spatiotemporal modeling in capturing latent neural computations. MBBN's interpretability uncovers novel frequency-specific biomarkers for neurodevelopmental disorders, providing insights into the hierarchical organization of brain function. By offering an interpretable framework for spatiotemporal learning, MBBN provides insights into how neural computations underpin cognitive function and psychiatric vulnerability, with implications for brain decoding, cognitive neuroscience, and precision psychiatry.
Abstract:We present SEED (\textbf{Se}mantic \textbf{E}valuation for Visual Brain \textbf{D}ecoding), a novel metric for evaluating the semantic decoding performance of visual brain decoding models. It integrates three complementary metrics, each capturing a different aspect of semantic similarity between images. Using carefully crowd-sourced human judgment data, we demonstrate that SEED achieves the highest alignment with human evaluations, outperforming other widely used metrics. Through the evaluation of existing visual brain decoding models, we further reveal that crucial information is often lost in translation, even in state-of-the-art models that achieve near-perfect scores on existing metrics. To facilitate further research, we open-source the human judgment data, encouraging the development of more advanced evaluation methods for brain decoding models. Additionally, we propose a novel loss function designed to enhance semantic decoding performance by leveraging the order of pairwise cosine similarity in CLIP image embeddings. This loss function is compatible with various existing methods and has been shown to consistently improve their semantic decoding performances when used for training, with respect to both existing metrics and SEED.
Abstract:Estimating causal effects from spatiotemporal data is a key challenge in fields such as public health, social policy, and environmental science, where controlled experiments are often infeasible. However, existing causal inference methods relying on observational data face significant limitations: they depend on strong structural assumptions to address spatiotemporal challenges $\unicode{x2013}$ such as interference, spatial confounding, and temporal carryover effects $\unicode{x2013}$ or fail to account for $\textit{time-varying confounders}$. These confounders, influenced by past treatments and outcomes, can themselves shape future treatments and outcomes, creating feedback loops that complicate traditional adjustment strategies. To address these challenges, we introduce the $\textbf{GST-UNet}$ ($\textbf{G}$-computation $\textbf{S}$patio-$\textbf{T}$emporal $\textbf{UNet}$), a novel end-to-end neural network framework designed to estimate treatment effects in complex spatial and temporal settings. The GST-UNet leverages regression-based iterative G-computation to explicitly adjust for time-varying confounders, providing valid estimates of potential outcomes and treatment effects. To the best of our knowledge, the GST-UNet is the first neural model to account for complex, non-linear dynamics and time-varying confounders in spatiotemporal interventions. We demonstrate the effectiveness of the GST-UNet through extensive simulation studies and showcase its practical utility with a real-world analysis of the impact of wildfire smoke on respiratory hospitalizations during the 2018 California Camp Fire. Our results highlight the potential of GST-UNet to advance spatiotemporal causal inference across a wide range of policy-driven and scientific applications.
Abstract:The rapid progress in quantum computing (QC) and machine learning (ML) has attracted growing attention, prompting extensive research into quantum machine learning (QML) algorithms to solve diverse and complex problems. Designing high-performance QML models demands expert-level proficiency, which remains a significant obstacle to the broader adoption of QML. A few major hurdles include crafting effective data encoding techniques and parameterized quantum circuits, both of which are crucial to the performance of QML models. Additionally, the measurement phase is frequently overlooked-most current QML models rely on pre-defined measurement protocols that often fail to account for the specific problem being addressed. We introduce a novel approach that makes the observable of the quantum system-specifically, the Hermitian matrix-learnable. Our method features an end-to-end differentiable learning framework, where the parameterized observable is trained alongside the ordinary quantum circuit parameters simultaneously. Using numerical simulations, we show that the proposed method can identify observables for variational quantum circuits that lead to improved outcomes, such as higher classification accuracy, thereby boosting the overall performance of QML models.
Abstract:This work analyzes transfer learning of the Variational Quantum Circuit (VQC). Our framework begins with a pretrained VQC configured in one domain and calculates the transition of 1-parameter unitary subgroups required for a new domain. A formalism is established to investigate the adaptability and capability of a VQC under the analysis of loss bounds. Our theory observes knowledge transfer in VQCs and provides a heuristic interpretation for the mechanism. An analytical fine-tuning method is derived to attain the optimal transition for adaptations of similar domains.
Abstract:Uncertainty quantification (UQ) methods play an important role in reducing errors in weather forecasting. Conventional approaches in UQ for weather forecasting rely on generating an ensemble of forecasts from physics-based simulations to estimate the uncertainty. However, it is computationally expensive to generate many forecasts to predict real-time extreme weather events. Evidential Deep Learning (EDL) is an uncertainty-aware deep learning approach designed to provide confidence about its predictions using only one forecast. It treats learning as an evidence acquisition process where more evidence is interpreted as increased predictive confidence. We apply EDL to storm forecasting using real-world weather datasets and compare its performance with traditional methods. Our findings indicate that EDL not only reduces computational overhead but also enhances predictive uncertainty. This method opens up novel opportunities in research areas such as climate risk assessment, where quantifying the uncertainty about future climate is crucial.