Graph Convolutional Networks (GCNs) have emerged as the state-of-the-art graph learning model. However, it can be notoriously challenging to inference GCNs over large graph datasets, limiting their application to large real-world graphs and hindering the exploration of deeper and more sophisticated GCN graphs. This is because real-world graphs can be extremely large and sparse. Furthermore, the node degree of GCNs tends to follow the power-law distribution and therefore have highly irregular adjacency matrices, resulting in prohibitive inefficiencies in both data processing and movement and thus substantially limiting the achievable GCN acceleration efficiency. To this end, this paper proposes a GCN algorithm and accelerator Co-Design framework dubbed GCoD which can largely alleviate the aforementioned GCN irregularity and boost GCNs' inference efficiency. Specifically, on the algorithm level, GCoD integrates a split and conquer GCN training strategy that polarizes the graphs to be either denser or sparser in local neighborhoods without compromising the model accuracy, resulting in graph adjacency matrices that (mostly) have merely two levels of workload and enjoys largely enhanced regularity and thus ease of acceleration. On the hardware level, we further develop a dedicated two-pronged accelerator with a separated engine to process each of the aforementioned denser and sparser workloads, further boosting the overall utilization and acceleration efficiency. Extensive experiments and ablation studies validate that our GCoD consistently reduces the number of off-chip accesses, leading to speedups of 15286x, 294x, 7.8x, and 2.5x as compared to CPUs, GPUs, and prior-art GCN accelerators including HyGCN and AWB-GCN, respectively, while maintaining or even improving the task accuracy. Codes are available at https://github.com/RICE-EIC/GCoD.

This work proposes a procedure for designing algorithms for specific adaptive data collection tasks like active learning and pure-exploration multi-armed bandits. Unlike the design of traditional adaptive algorithms that rely on concentration of measure and careful analysis to justify the correctness and sample complexity of the procedure, our adaptive algorithm is learned via adversarial training over equivalence classes of problems derived from information theoretic lower bounds. In particular, a single adaptive learning algorithm is learned that competes with the best adaptive algorithm learned for each equivalence class. Our procedure takes as input just the available queries, set of hypotheses, loss function, and total query budget. This is in contrast to existing meta-learning work that learns an adaptive algorithm relative to an explicit, user-defined subset or prior distribution over problems which can be challenging to define and be mismatched to the instance encountered at test time. This work is particularly focused on the regime when the total query budget is very small, such as a few dozen, which is much smaller than those budgets typically considered by theoretically derived algorithms. We perform synthetic experiments to justify the stability and effectiveness of the training procedure, and then evaluate the method on tasks derived from real data including a noisy 20 Questions game and a joke recommendation task.

Uncovering causal mediation effects is of significant value to practitioners seeking to isolate the direct treatment effect from the potential mediated effect. We propose a double machine learning (DML) algorithm for mediation analysis that supports continuous treatments. To estimate the target mediated response curve, our method uses a kernel-based doubly robust moment function for which we prove asymptotic Neyman orthogonality. This allows us to obtain asymptotic normality with nonparametric convergence rate while allowing for nonparametric or parametric estimation of the nuisance parameters. We then derive an optimal bandwidth strategy along with a procedure for estimating asymptotic confidence intervals. Finally, to illustrate the benefits of our method, we provide a numerical evaluation of our approach on a simulation along with an application to real-world medical data to analyze the effect of glycemic control on cognitive functions.

Bayesian Optimization (BO) is a well-established method for addressing black-box optimization problems. In many real-world scenarios, optimization often involves multiple functions, emphasizing the importance of leveraging data and learned functions from prior tasks to enhance efficiency in the current task. To expedite convergence to the global optimum, recent studies have introduced meta-learning strategies, collectively referred to as meta-BO, to incorporate knowledge from historical tasks. However, in practical settings, the underlying functions are often heterogeneous, which can adversely affect optimization performance for the current task. Additionally, when the number of historical tasks is large, meta-BO methods face significant scalability challenges. In this work, we propose a scalable and robust meta-BO method designed to address key challenges in heterogeneous and large-scale meta-tasks. Our approach (1) effectively partitions transferred meta-functions into highly homogeneous clusters, (2) learns the geometry-based surrogate prototype that capture the structural patterns within each cluster, and (3) adaptively synthesizes meta-priors during the online phase using statistical distance-based weighting policies. Experimental results on real-world hyperparameter optimization (HPO) tasks, combined with theoretical guarantees, demonstrate the robustness and effectiveness of our method in overcoming these challenges.

This focused review explores a range of neural operator architectures for approximating solutions to parametric partial differential equations (PDEs), emphasizing high-level concepts and practical implementation strategies. The study covers foundational models such as Deep Operator Networks (DeepONet), Principal Component Analysis-based Neural Networks (PCANet), and Fourier Neural Operators (FNO), providing comparative insights into their core methodologies and performance. These architectures are demonstrated on two classical linear parametric PDEs--the Poisson equation and linear elastic deformation. Beyond forward problem-solving, the review delves into applying neural operators as surrogates in Bayesian inference problems, showcasing their effectiveness in accelerating posterior inference while maintaining accuracy. The paper concludes by discussing current challenges, particularly in controlling prediction accuracy and generalization. It outlines emerging strategies to address these issues, such as residual-based error correction and multi-level training. This review can be seen as a comprehensive guide to implementing neural operators and integrating them into scientific computing workflows.

This work presents a physics-based machine learning framework to predict and analyze oxides of nitrogen (NOx) emissions from compression-ignition engine-powered vehicles using on-board diagnostics (OBD) data as input. Accurate NOx prediction from OBD datasets is difficult because NOx formation inside an engine combustion chamber is governed by complex processes occurring on timescales much shorter than the data collection rate. Thus, emissions generally cannot be predicted accurately using simple empirically derived physics models. Black box models like genetic algorithms or neural networks can be more accurate, but have poor interpretability. The transparent model presented in this paper has both high accuracy and can explain potential sources of high emissions. The proposed framework consists of two major steps: a physics-based NOx prediction model combined with a novel Divergent Window Co-occurrence (DWC) Pattern detection algorithm to analyze operating conditions that are not adequately addressed by the physics-based model. The proposed framework is validated for generalizability with a second vehicle OBD dataset, a sensitivity analysis is performed, and model predictions are compared with that from a deep neural network. The results show that NOx emissions predictions using the proposed model has around 55% better root mean square error, and around 60% higher mean absolute error compared to the baseline NOx prediction model from previously published work. The DWC Pattern Detection Algorithm identified low engine power conditions to have high statistical significance, indicating an operating regime where the model can be improved. This work shows that the physics-based machine learning framework is a viable method for predicting NOx emissions from engines that do not incorporate NOx sensing.

We perform Bayesian optimization using a Gaussian process perspective on Bayesian Additive Regression Trees (BART). Our BART Kernel (BARK) uses tree agreement to define a posterior over piecewise-constant functions, and we explore the space of tree kernels using a Markov chain Monte Carlo approach. Where BART only samples functions, the resulting BARK model obtains samples of Gaussian processes defining distributions over functions, which allow us to build acquisition functions for Bayesian optimization. Our tree-based approach enables global optimization over the surrogate, even for mixed-feature spaces. Moreover, where many previous tree-based kernels provide uncertainty quantification over function values, our sampling scheme captures uncertainty over the tree structure itself. Our experiments show the strong performance of BARK on both synthetic and applied benchmarks, due to the combination of our fully Bayesian surrogate and the optimization procedure.

Acute brain dysfunction (ABD) is a common, severe ICU complication, presenting as delirium or coma and leading to prolonged stays, increased mortality, and cognitive decline. Traditional screening tools like the Glasgow Coma Scale (GCS), Confusion Assessment Method (CAM), and Richmond Agitation-Sedation Scale (RASS) rely on intermittent assessments, causing delays and inconsistencies. In this study, we propose MANDARIN (Mixture-of-Experts Framework for Dynamic Delirium and Coma Prediction in ICU Patients), a 1.5M-parameter mixture-of-experts neural network to predict ABD in real-time among ICU patients. The model integrates temporal and static data from the ICU to predict the brain status in the next 12 to 72 hours, using a multi-branch approach to account for current brain status. The MANDARIN model was trained on data from 92,734 patients (132,997 ICU admissions) from 2 hospitals between 2008-2019 and validated externally on data from 11,719 patients (14,519 ICU admissions) from 15 hospitals and prospectively on data from 304 patients (503 ICU admissions) from one hospital in 2021-2024. Three datasets were used: the University of Florida Health (UFH) dataset, the electronic ICU Collaborative Research Database (eICU), and the Medical Information Mart for Intensive Care (MIMIC)-IV dataset. MANDARIN significantly outperforms the baseline neurological assessment scores (GCS, CAM, and RASS) for delirium prediction in both external (AUROC 75.5% CI: 74.2%-76.8% vs 68.3% CI: 66.9%-69.5%) and prospective (AUROC 82.0% CI: 74.8%-89.2% vs 72.7% CI: 65.5%-81.0%) cohorts, as well as for coma prediction (external AUROC 87.3% CI: 85.9%-89.0% vs 72.8% CI: 70.6%-74.9%, and prospective AUROC 93.4% CI: 88.5%-97.9% vs 67.7% CI: 57.7%-76.8%) with a 12-hour lead time. This tool has the potential to assist clinicians in decision-making by continuously monitoring the brain status of patients in the ICU.

Differential-algebraic equations (DAEs) integrate ordinary differential equations (ODEs) with algebraic constraints, providing a fundamental framework for developing models of dynamical systems characterized by timescale separation, conservation laws, and physical constraints. While sparse optimization has revolutionized model development by allowing data-driven discovery of parsimonious models from a library of possible equations, existing approaches for dynamical systems assume DAEs can be reduced to ODEs by eliminating variables before model discovery. This assumption limits the applicability of such methods to DAE systems with unknown constraints and time scales. We introduce Sparse Optimization for Differential-Algebraic Systems (SODAs), a data-driven method for the identification of DAEs in their explicit form. By discovering the algebraic and dynamic components sequentially without prior identification of the algebraic variables, this approach leads to a sequence of convex optimization problems and has the advantage of discovering interpretable models that preserve the structure of the underlying physical system. To this end, SODAs improves numerical stability when handling high correlations between library terms -- caused by near-perfect algebraic relationships -- by iteratively refining the conditioning of the candidate library. We demonstrate the performance of our method on biological, mechanical, and electrical systems, showcasing its robustness to noise in both simulated time series and real-time experimental data.

Robot pose estimation is a challenging and crucial task for vision-based surgical robotic automation. Typical robotic calibration approaches, however, are not applicable to surgical robots, such as the da Vinci Research Kit (dVRK), due to joint angle measurement errors from cable-drives and the partially visible kinematic chain. Hence, previous works in surgical robotic automation used tracking algorithms to estimate the pose of the surgical tool in real-time and compensate for the joint angle errors. However, a big limitation of these previous tracking works is the initialization step which relied on only keypoints and SolvePnP. In this work, we fully explore the potential of geometric primitives beyond just keypoints with differentiable rendering, cylinders, and construct a versatile pose matching pipeline in a novel pose hypothesis space. We demonstrate the state-of-the-art performance of our single-shot calibration method with both calibration consistency and real surgical tasks. As a result, this marker-less calibration approach proves to be a robust and generalizable initialization step for surgical tool tracking.