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This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP equations poses numerical challenges due to the emergence of sharp boundary layers caused by small Debye lengths, particularly when local ionic concentrations reach saturation. To address this, we first reformulate the steady-state problem as a constraint optimization, where the ionic concentrations on unstructured Delaunay nodes are treated as fractional particles moving along edges between nodes. The electric fields are then updated to minimize the objective free energy while satisfying the discrete Gauss's law. We develop a local relaxation method on unstructured meshes that inherently respects the discrete Gauss's law, ensuring curl-free electric fields. Numerical analysis demonstrates that the optimal mass of the moving fractional particles guarantees the positivity of both ionic and solvent concentrations. Additionally, the free energy of the charged system consistently decreases during successive updates of ionic concentrations and electric fields. We conduct numerical tests to validate the expected numerical accuracy, positivity, free-energy dissipation, and robustness of our method in simulating charged systems with sharp boundary layers.

A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that the global minimizers of the WTPM objective function are the desired eigenvectors, rather than the eigenspace. Analyzing the condition number of the Hessian operator in detail contributes to the determination of a near-optimal weight matrix. With the sparse feature of FCI matrices in mind, the coordinate descent (CD) method is adapted to WTPM and results in WTPM-CD method. The reduction of computational and storage costs in each iteration shows the efficiency of the proposed algorithm. Finally, the numerical experiments demonstrate the capability to address large-scale FCI matrices.

Designing efficient and accurate numerical solvers for high-dimensional partial differential equations (PDEs) remains a challenging and important topic in computational science and engineering, mainly due to the "curse of dimensionality" in designing numerical schemes that scale in dimension. This paper introduces a new methodology that seeks an approximate PDE solution in the space of functions with finitely many analytic expressions and, hence, this methodology is named the finite expression method (FEX). It is proved in approximation theory that FEX can avoid the curse of dimensionality. As a proof of concept, a deep reinforcement learning method is proposed to implement FEX for various high-dimensional PDEs in different dimensions, achieving high and even machine accuracy with a memory complexity polynomial in dimension and an amenable time complexity. An approximate solution with finite analytic expressions also provides interpretable insights into the ground truth PDE solution, which can further help to advance the understanding of physical systems and design postprocessing techniques for a refined solution.

We propose a federated averaging Langevin algorithm (FA-LD) for uncertainty quantification and mean predictions with distributed clients. In particular, we generalize beyond normal posterior distributions and consider a general class of models. We develop theoretical guarantees for FA-LD for strongly log-concave distributions with non-i.i.d data and study how the injected noise and the stochastic-gradient noise, the heterogeneity of data, and the varying learning rates affect the convergence. Such an analysis sheds light on the optimal choice of local updates to minimize communication costs. Important to our approach is that the communication efficiency does not deteriorate with the injected noise in the Langevin algorithms. In addition, we examine in our FA-LD algorithm both independent and correlated noise used over different clients. We observe there is a trade-off between the pairs among communication, accuracy, and data privacy. As local devices may become inactive in federated networks, we also show convergence results based on different averaging schemes where only partial device updates are available. In such a case, we discover an additional bias that does not decay to zero.

The symmetry and geometry of input data are considered to be encoded in the internal data representation inside the neural network, but the specific encoding rule has been less investigated. By focusing on a joint group invariant function on the data-parameter domain, we present a systematic rule to find a dual group action on the parameter domain from a group action on the data domain. Further, we introduce generalized neural networks induced from the joint invariant functions, and present a new group theoretic proof of their universality theorems by using Schur's lemma. Since traditional universality theorems were demonstrated based on functional analytical methods, this study sheds light on the group theoretic aspect of the approximation theory, connecting geometric deep learning to abstract harmonic analysis.

Anomaly detection has recently gained increasing attention in the field of computer vision, likely due to its broad set of applications ranging from product fault detection on industrial production lines and impending event detection in video surveillance to finding lesions in medical scans. Regardless of the domain, anomaly detection is typically framed as a one-class classification task, where the learning is conducted on normal examples only. An entire family of successful anomaly detection methods is based on learning to reconstruct masked normal inputs (e.g. patches, future frames, etc.) and exerting the magnitude of the reconstruction error as an indicator for the abnormality level. Unlike other reconstruction-based methods, we present a novel self-supervised masked convolutional transformer block (SSMCTB) that comprises the reconstruction-based functionality at a core architectural level. The proposed self-supervised block is extremely flexible, enabling information masking at any layer of a neural network and being compatible with a wide range of neural architectures. In this work, we extend our previous self-supervised predictive convolutional attentive block (SSPCAB) with a 3D masked convolutional layer, a transformer for channel-wise attention, as well as a novel self-supervised objective based on Huber loss. Furthermore, we show that our block is applicable to a wider variety of tasks, adding anomaly detection in medical images and thermal videos to the previously considered tasks based on RGB images and surveillance videos. We exhibit the generality and flexibility of SSMCTB by integrating it into multiple state-of-the-art neural models for anomaly detection, bringing forth empirical results that confirm considerable performance improvements on five benchmarks. We release our code and data as open source at: //github.com/ristea/ssmctb.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

Cold-start problems are long-standing challenges for practical recommendations. Most existing recommendation algorithms rely on extensive observed data and are brittle to recommendation scenarios with few interactions. This paper addresses such problems using few-shot learning and meta learning. Our approach is based on the insight that having a good generalization from a few examples relies on both a generic model initialization and an effective strategy for adapting this model to newly arising tasks. To accomplish this, we combine the scenario-specific learning with a model-agnostic sequential meta-learning and unify them into an integrated end-to-end framework, namely Scenario-specific Sequential Meta learner (or s^2 meta). By doing so, our meta-learner produces a generic initial model through aggregating contextual information from a variety of prediction tasks while effectively adapting to specific tasks by leveraging learning-to-learn knowledge. Extensive experiments on various real-world datasets demonstrate that our proposed model can achieve significant gains over the state-of-the-arts for cold-start problems in online recommendation. Deployment is at the Guess You Like session, the front page of the Mobile Taobao.

Named entity recognition (NER) is the task to identify text spans that mention named entities, and to classify them into predefined categories such as person, location, organization etc. NER serves as the basis for a variety of natural language applications such as question answering, text summarization, and machine translation. Although early NER systems are successful in producing decent recognition accuracy, they often require much human effort in carefully designing rules or features. In recent years, deep learning, empowered by continuous real-valued vector representations and semantic composition through nonlinear processing, has been employed in NER systems, yielding stat-of-the-art performance. In this paper, we provide a comprehensive review on existing deep learning techniques for NER. We first introduce NER resources, including tagged NER corpora and off-the-shelf NER tools. Then, we systematically categorize existing works based on a taxonomy along three axes: distributed representations for input, context encoder, and tag decoder. Next, we survey the most representative methods for recent applied techniques of deep learning in new NER problem settings and applications. Finally, we present readers with the challenges faced by NER systems and outline future directions in this area.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.