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We investigate the approximation efficiency of score functions by deep neural networks in diffusion-based generative modeling. While existing approximation theories utilize the smoothness of score functions, they suffer from the curse of dimensionality for intrinsically high-dimensional data. This limitation is pronounced in graphical models such as Markov random fields, common for image distributions, where the approximation efficiency of score functions remains unestablished. To address this, we observe score functions can often be well-approximated in graphical models through variational inference denoising algorithms. Furthermore, these algorithms are amenable to efficient neural network representation. We demonstrate this in examples of graphical models, including Ising models, conditional Ising models, restricted Boltzmann machines, and sparse encoding models. Combined with off-the-shelf discretization error bounds for diffusion-based sampling, we provide an efficient sample complexity bound for diffusion-based generative modeling when the score function is learned by deep neural networks.

Catastrophic forgetting remains a critical challenge in the field of continual learning, where neural networks struggle to retain prior knowledge while assimilating new information. Most existing studies emphasize mitigating this issue only when encountering new tasks, overlooking the significance of the pre-task phase. Therefore, we shift the attention to the current task learning stage, presenting a novel framework, C&F (Create and Find Flatness), which builds a flat training space for each task in advance. Specifically, during the learning of the current task, our framework adaptively creates a flat region around the minimum in the loss landscape. Subsequently, it finds the parameters' importance to the current task based on their flatness degrees. When adapting the model to a new task, constraints are applied according to the flatness and a flat space is simultaneously prepared for the impending task. We theoretically demonstrate the consistency between the created and found flatness. In this manner, our framework not only accommodates ample parameter space for learning new tasks but also preserves the preceding knowledge of earlier tasks. Experimental results exhibit C&F's state-of-the-art performance as a standalone continual learning approach and its efficacy as a framework incorporating other methods. Our work is available at //github.com/Eric8932/Create-and-Find-Flatness.

Effective representation of data is crucial in various machine learning tasks, as it captures the underlying structure and context of the data. Embeddings have emerged as a powerful technique for data representation, but evaluating their quality and capacity to preserve structural and contextual information remains a challenge. In this paper, we address this need by proposing a method to measure the \textit{representation capacity} of embeddings. The motivation behind this work stems from the importance of understanding the strengths and limitations of embeddings, enabling researchers and practitioners to make informed decisions in selecting appropriate embedding models for their specific applications. By combining extrinsic evaluation methods, such as classification and clustering, with t-SNE-based neighborhood analysis, such as neighborhood agreement and trustworthiness, we provide a comprehensive assessment of the representation capacity. Additionally, the use of optimization techniques (bayesian optimization) for weight optimization (for classification, clustering, neighborhood agreement, and trustworthiness) ensures an objective and data-driven approach in selecting the optimal combination of metrics. The proposed method not only contributes to advancing the field of embedding evaluation but also empowers researchers and practitioners with a quantitative measure to assess the effectiveness of embeddings in capturing structural and contextual information. For the evaluation, we use $3$ real-world biological sequence (proteins and nucleotide) datasets and performed representation capacity analysis of $4$ embedding methods from the literature, namely Spike2Vec, Spaced $k$-mers, PWM2Vec, and AutoEncoder.

We investigate nonlinear prediction/regression in an online setting and introduce a hybrid model that effectively mitigates, via a joint mechanism through a state space formulation, the need for domain-specific feature engineering issues of conventional nonlinear prediction models and achieves an efficient mix of nonlinear and linear components. In particular, we use recursive structures to extract features from raw sequential sequences and a traditional linear time series model to deal with the intricacies of the sequential data, e.g., seasonality, trends. The state-of-the-art ensemble or hybrid models typically train the base models in a disjoint manner, which is not only time consuming but also sub-optimal due to the separation of modeling or independent training. In contrast, as the first time in the literature, we jointly optimize an enhanced recurrent neural network (LSTM) for automatic feature extraction from raw data and an ARMA-family time series model (SARIMAX) for effectively addressing peculiarities associated with time series data. We achieve this by introducing novel state space representations for the base models, which are then combined to provide a full state space representation of the hybrid or the ensemble. Hence, we are able to jointly optimize both models in a single pass via particle filtering, for which we also provide the update equations. The introduced architecture is generic so that one can use other recurrent architectures, e.g., GRUs, traditional time series-specific models, e.g., ETS or other optimization methods, e.g., EKF, UKF. Due to such novel combination and joint optimization, we demonstrate significant improvements in widely publicized real life competition datasets. We also openly share our code for further research and replicability of our results.

We consider how human-centered causal theories and tools from the dynamical systems literature can be deployed to guide the representation of data when training neural networks for complex classification tasks. Specifically, we use simulated data to show that training a neural network with a data representation that makes explicit the invariant structural causal features of the data generating process of an epidemic system improves out-of-distribution (OOD) generalization performance on a classification task as compared to a more naive approach to data representation. We take these results to demonstrate that using human-generated causal knowledge to reduce the epistemic uncertainty of ML developers can lead to more well-specified ML pipelines. This, in turn, points to the utility of a dynamical systems approach to the broader effort aimed at improving the robustness and safety of machine learning systems via improved ML system development practices.

Due to the imbalanced nature of networked observational data, the causal effect predictions for some individuals can severely violate the positivity/overlap assumption, rendering unreliable estimations. Nevertheless, this potential risk of individual-level treatment effect estimation on networked data has been largely under-explored. To create a more trustworthy causal effect estimator, we propose the uncertainty-aware graph deep kernel learning (GraphDKL) framework with Lipschitz constraint to model the prediction uncertainty with Gaussian process and identify unreliable estimations. To the best of our knowledge, GraphDKL is the first framework to tackle the violation of positivity assumption when performing causal effect estimation with graphs. With extensive experiments, we demonstrate the superiority of our proposed method in uncertainty-aware causal effect estimation on networked data.

Accurate analytical and numerical modeling of multiscale systems is a daunting task. The need to properly resolve spatial and temporal scales spanning multiple orders of magnitude pushes the limits of both our theoretical models as well as our computational capabilities. Rigorous upscaling techniques enable efficient computation while bounding/tracking errors and helping to make informed cost-accuracy tradeoffs. The biggest challenges arise when the applicability conditions of upscaled models break down. Here, we present a non-intrusive two-way (iterative bottom-up top-down) coupled hybrid model, applied to thermal runaway in battery packs, that combines fine-scale and upscaled equations in the same numerical simulation to achieve predictive accuracy while limiting computational costs. First, we develop two methods with different orders of accuracy to enforce continuity at the coupling boundary. Then, we derive weak (i.e., variational) formulations of the fine-scale and upscaled governing equations for finite element (FE) discretization and numerical implementation in FEniCS. We demonstrate that hybrid simulations can accurately predict the average temperature fields within error bounds determined a priori by homogenization theory. Finally, we demonstrate the computational efficiency of the hybrid algorithm against fine-scale simulations.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.

Influenced by the stunning success of deep learning in computer vision and language understanding, research in recommendation has shifted to inventing new recommender models based on neural networks. In recent years, we have witnessed significant progress in developing neural recommender models, which generalize and surpass traditional recommender models owing to the strong representation power of neural networks. In this survey paper, we conduct a systematic review on neural recommender models, aiming to summarize the field to facilitate future progress. Distinct from existing surveys that categorize existing methods based on the taxonomy of deep learning techniques, we instead summarize the field from the perspective of recommendation modeling, which could be more instructive to researchers and practitioners working on recommender systems. Specifically, we divide the work into three types based on the data they used for recommendation modeling: 1) collaborative filtering models, which leverage the key source of user-item interaction data; 2) content enriched models, which additionally utilize the side information associated with users and items, like user profile and item knowledge graph; and 3) context enriched models, which account for the contextual information associated with an interaction, such as time, location, and the past interactions. After reviewing representative works for each type, we finally discuss some promising directions in this field, including benchmarking recommender systems, graph reasoning based recommendation models, and explainable and fair recommendations for social good.

Deep neural models in recent years have been successful in almost every field, including extremely complex problem statements. However, these models are huge in size, with millions (and even billions) of parameters, thus demanding more heavy computation power and failing to be deployed on edge devices. Besides, the performance boost is highly dependent on redundant labeled data. To achieve faster speeds and to handle the problems caused by the lack of data, knowledge distillation (KD) has been proposed to transfer information learned from one model to another. KD is often characterized by the so-called `Student-Teacher' (S-T) learning framework and has been broadly applied in model compression and knowledge transfer. This paper is about KD and S-T learning, which are being actively studied in recent years. First, we aim to provide explanations of what KD is and how/why it works. Then, we provide a comprehensive survey on the recent progress of KD methods together with S-T frameworks typically for vision tasks. In general, we consider some fundamental questions that have been driving this research area and thoroughly generalize the research progress and technical details. Additionally, we systematically analyze the research status of KD in vision applications. Finally, we discuss the potentials and open challenges of existing methods and prospect the future directions of KD and S-T learning.