The growing threats of uncertainties, anomalies, and cyberattacks on power grids are driving a critical need to advance situational awareness which allows system operators to form a complete and accurate picture of the present and future state. Simulation and estimation are foundational tools in this process. However, existing tools lack the robustness and efficiency required to achieve the level of situational awareness needed for the ever-evolving threat landscape. Industry-standard (steady-state) simulators are not robust to blackouts, often leading to non-converging or non-actionable results. Estimation tools lack robustness to anomalous data, returning erroneous system states. Efficiency is the other major concern as nonlinearities and scalability issues make large systems slow to converge. This thesis addresses robustness and efficiency gaps through a dual-fold contribution. We first address the inherent limitations in the existing physics-based and data-driven worlds; and then transcend the boundaries of conventional algorithmic design in the direction of a new paradigm -- Physics-ML Synergy -- which integrates the strengths of the two worlds. Our approaches are built on circuit formulation which provides a unified framework that applies to both transmission and distribution. Sparse optimization acts as the key enabler to make these tools intrinsically robust and immune to random threats, pinpointing dominant sources of (random) blackouts and data errors. Further, we explore sparsity-exploiting optimizations to develop lightweight ML models whose prediction and detection capabilities are a complement to physics-based tools; and whose lightweight designs advance generalization and scalability. Finally, Physics-ML Synergy brings robustness and efficiency further against targeted cyberthreats, by interconnecting our physics-based tools with lightweight ML.

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. Data-driven networks like GNN, Neural Operators have proved to be very effective in generalizing the model across unseen domain and resolutions. But one of the most critical issues in these data-based models is the computational cost of generating training datasets. Complex phenomena can only be captured accurately using deep networks with large training datasets. Furthermore, numerical error of training samples is propagated in the model errors, thus requiring the need for accurate data, i.e. FEM solutions on high-resolution meshes. Multi-fidelity methods offer a potential solution to reduce the training data requirements. To this end, we propose a novel GNN architecture, Multi-Fidelity U-Net, that utilizes the advantages of the multi-fidelity methods for enhancing the performance of the GNN model. The proposed architecture utilizes the capability of GNNs to manage complex geometries across different fidelity levels, while enabling flow of information between these levels for improved prediction accuracy for high-fidelity graphs. We show that the proposed approach performs significantly better in accuracy and data requirement and only requires training of a single network compared to other benchmark multi-fidelity approaches like transfer learning. We also present Multi-Fidelity U-Net Lite, a faster version of the proposed architecture, with 35% faster training, with 2 to 5% reduction in accuracy. We carry out extensive validation to show that the proposed models surpass traditional single-fidelity GNN models in their performance, thus providing feasible alternative for addressing computational and accuracy requirements where traditional high-fidelity simulations can be time-consuming.

Tenant evictions threaten housing stability and are a major concern for many cities. An open question concerns whether data-driven methods enhance outreach programs that target at-risk tenants to mitigate their risk of eviction. We propose a novel active geospatial search (AGS) modeling framework for this problem. AGS integrates property-level information in a search policy that identifies a sequence of rental units to canvas to both determine their eviction risk and provide support if needed. We propose a hierarchical reinforcement learning approach to learn a search policy for AGS that scales to large urban areas containing thousands of parcels, balancing exploration and exploitation and accounting for travel costs and a budget constraint. Crucially, the search policy adapts online to newly discovered information about evictions. Evaluation using eviction data for a large urban area demonstrates that the proposed framework and algorithmic approach are considerably more effective at sequentially identifying eviction cases than baseline methods.

Constraint Acquisition (CA) aims to widen the use of constraint programming by assisting users in the modeling process. However, most CA methods suffer from a significant drawback: they learn a single set of individual constraints for a specific problem instance, but cannot generalize these constraints to the parameterized constraint specifications of the problem. In this paper, we address this limitation by proposing GenCon, a novel approach to learn parameterized constraint models capable of modeling varying instances of the same problem. To achieve this generalization, we make use of statistical learning techniques at the level of individual constraints. Specifically, we propose to train a classifier to predict, for any possible constraint and parameterization, whether the constraint belongs to the problem. We then show how, for some classes of classifiers, we can extract decision rules to construct interpretable constraint specifications. This enables the generation of ground constraints for any parameter instantiation. Additionally, we present a generate-and-test approach that can be used with any classifier, to generate the ground constraints on the fly. Our empirical results demonstrate that our approach achieves high accuracy and is robust to noise in the input instances.

Educational stakeholders are often particularly interested in sparse, delayed student outcomes, like end-of-year statewide exams. The rare occurrence of such assessments makes it harder to identify students likely to fail such assessments, as well as making it slow for researchers and educators to be able to assess the effectiveness of particular educational tools. Prior work has primarily focused on using logs from students full usage (e.g. year-long) of an educational product to predict outcomes, or considered predictive accuracy using a few minutes to predict outcomes after a short (e.g. 1 hour) session. In contrast, we investigate machine learning predictors using students' logs during their first few hours of usage can provide useful predictive insight into those students' end-of-school year external assessment. We do this on three diverse datasets: from students in Uganda using a literacy game product, and from students in the US using two mathematics intelligent tutoring systems. We consider various measures of the accuracy of the resulting predictors, including its ability to identify students at different parts along the assessment performance distribution. Our findings suggest that short-term log usage data, from 2-5 hours, can be used to provide valuable signal about students' long-term external performance.

Dimension reduction (DR) algorithms have proven to be extremely useful for gaining insight into large-scale high-dimensional datasets, particularly finding clusters in transcriptomic data. The initial phase of these DR methods often involves converting the original high-dimensional data into a graph. In this graph, each edge represents the similarity or dissimilarity between pairs of data points. However, this graph is frequently suboptimal due to unreliable high-dimensional distances and the limited information extracted from the high-dimensional data. This problem is exacerbated as the dataset size increases. If we reduce the size of the dataset by selecting points for a specific sections of the embeddings, the clusters observed through DR are more separable since the extracted subgraphs are more reliable. In this paper, we introduce LocalMAP, a new dimensionality reduction algorithm that dynamically and locally adjusts the graph to address this challenge. By dynamically extracting subgraphs and updating the graph on-the-fly, LocalMAP is capable of identifying and separating real clusters within the data that other DR methods may overlook or combine. We demonstrate the benefits of LocalMAP through a case study on biological datasets, highlighting its utility in helping users more accurately identify clusters for real-world problems.

Sparsely activated Mixture-of-Experts (MoE) models are widely adopted to scale up model capacity without increasing the computation budget. However, vanilla TopK routers are trained in a discontinuous, non-differentiable way, limiting their performance and scalability. To address this issue, we propose ReMoE, a fully differentiable MoE architecture that offers a simple yet effective drop-in replacement for the conventional TopK+Softmax routing, utilizing ReLU as the router instead. We further propose methods to regulate the router's sparsity while balancing the load among experts. ReMoE's continuous nature enables efficient dynamic allocation of computation across tokens and layers, while also exhibiting domain specialization. Our experiments demonstrate that ReMoE consistently outperforms vanilla TopK-routed MoE across various model sizes, expert counts, and levels of granularity. Furthermore, ReMoE exhibits superior scalability with respect to the number of experts, surpassing traditional MoE architectures. The implementation based on Megatron-LM is available at https://github.com/thu-ml/ReMoE. Transformer models (Vaswani, 2017) consistently improve performance as the number of parameters increases (Kaplan et al., 2020). However, scaling these models is constrained by computation resources. Sparsely activated Mixture-of-Experts (MoE) (Shazeer et al., 2017) mitigates this challenge by employing a sparse architecture that selectively activates a subset of parameters during both training and inference.

We address the regression problem for a general function $f:[-1,1]^d\to \mathbb R$ when the learner selects the training points $\{x_i\}_{i=1}^n$ to achieve a uniform error bound across the entire domain. In this setting, known historically as nonparametric regression, we aim to establish a sample complexity bound that depends solely on the function's degree of smoothness. Assuming periodicity at the domain boundaries, we introduce PADUA, an algorithm that, with high probability, provides performance guarantees optimal up to constant or logarithmic factors across all problem parameters. Notably, PADUA is the first parametric algorithm with optimal sample complexity for this setting. Due to this feature, we prove that, differently from the non-parametric state of the art, PADUA enjoys optimal space complexity in the prediction phase. To validate these results, we perform numerical experiments over functions coming from real audio data, where PADUA shows comparable performance to state-of-the-art methods, while requiring only a fraction of the computational time.

Due to its efficiency, Post-Training Quantization (PTQ) has been widely adopted for compressing Vision Transformers (ViTs). However, when quantized into low-bit representations, there is often a significant performance drop compared to their full-precision counterparts. To address this issue, reconstruction methods have been incorporated into the PTQ framework to improve performance in low-bit quantization settings. Nevertheless, existing related methods predefine the reconstruction granularity and seldom explore the progressive relationships between different reconstruction granularities, which leads to sub-optimal quantization results in ViTs. To this end, in this paper, we propose a Progressive Fine-to-Coarse Reconstruction (PFCR) method for accurate PTQ, which significantly improves the performance of low-bit quantized vision transformers. Specifically, we define multi-head self-attention and multi-layer perceptron modules along with their shortcuts as the finest reconstruction units. After reconstructing these two fine-grained units, we combine them to form coarser blocks and reconstruct them at a coarser granularity level. We iteratively perform this combination and reconstruction process, achieving progressive fine-to-coarse reconstruction. Additionally, we introduce a Progressive Optimization Strategy (POS) for PFCR to alleviate the difficulty of training, thereby further enhancing model performance. Experimental results on the ImageNet dataset demonstrate that our proposed method achieves the best Top-1 accuracy among state-of-the-art methods, particularly attaining 75.61% for 3-bit quantized ViT-B in PTQ. Besides, quantization results on the COCO dataset reveal the effectiveness and generalization of our proposed method on other computer vision tasks like object detection and instance segmentation.

Smart spaces are ubiquitous computing environments that integrate diverse sensing and communication technologies to enhance space functionality, optimize energy utilization, and improve user comfort and well-being. The integration of emerging AI methodologies into these environments facilitates the formation of AI-driven smart spaces, which further enhance functionalities of the spaces by enabling advanced applications such as personalized comfort settings, interactive living spaces, and automatization of the space systems, all resulting in enhanced indoor experiences of the users. In this paper, we present a systematic survey of existing research on the foundational components of AI-driven smart spaces, including sensor technologies, data communication protocols, sensor network management and maintenance strategies, as well as the data collection, processing and analytics. Given the pivotal role of AI in establishing AI-powered smart spaces, we explore the opportunities and challenges associated with traditional machine learning (ML) approaches, such as deep learning (DL), and emerging methodologies including large language models (LLMs). Finally, we provide key insights necessary for the development of AI-driven smart spaces, propose future research directions, and sheds light on the path forward.