Floating point algorithms are studied for computational problems arising in Density Functional Theory (DFT), a powerful technique to determine the electronic structure of solids, e.g., metals, oxides, or semiconductors. Specifically, we seek algorithms with provable properties for the density matrix and the corresponding electron density in atomic systems described by the Kohn-Sham equations expressed in a localized basis set. The underlying problem is a Hermitian generalized eigenvalue problem of the form $HC=SCE$, where $H$ is Hermitian and $S$ is Hermitian positive-definite (HPD). Different methods are developed and combined to solve this problem. We first describe a Hermitian pseudospectral shattering method in finite precision, and use it to obtain a new gap-independent floating point algorithm to compute all eigenvalues of a Hermitian matrix within an additive error $\delta$ in $O(T_{MM}(n)\log^2(\tfrac{n}{\delta}))$. Here $T_{MM}(n) = O(n^{\omega+\eta})$, for any $\eta>0$, and $\omega\leq 2.371552$ is the matrix multiplication exponent. To the best of our knowledge, this is the first algorithm to achieve nearly $O(n^\omega)$ bit complexity for all Hermitian eigenvalues. As by-products, we also demonstrate additive error approximations for all singular values of rectangular matrices, and, for full-rank matrices, relative error approximations for all eigenvalues, all singular values, the spectral norm, and the condition number. We finally provide a novel analysis of a logarithmically-stable Cholesky factorization algorithm, and show that it can be used to accurately transform the HPD generalized eigenproblem to a Hermitian eigenproblem in $O(T_{MM}(n))$. All these tools are combined to obtain the first provably accurate floating point algorithms with nearly $O(T_{MM}(n))$ bit complexity for the density matrix and the electron density of atomic systems.
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This paper introduces the Quantified Boolean Bayesian Network (QBBN), which provides a unified view of logical and probabilistic reasoning. The QBBN is meant to address a central problem with the Large Language Model (LLM), which has become extremely popular in Information Retrieval, which is that the LLM hallucinates. A Bayesian Network, by construction, cannot hallucinate, because it can only return answers that it can explain. We show how a Bayesian Network over an unbounded number of boolean variables can be configured to represent the logical reasoning underlying human language. We do this by creating a key-value version of the First-Order Calculus, for which we can prove consistency and completeness. We show that the model is trivially trained over fully observed data, but that inference is non-trivial. Exact inference in a Bayesian Network is intractable (i.e. $\Omega(2^N)$ for $N$ variables). For inference, we investigate the use of Loopy Belief Propagation (LBP), which is not guaranteed to converge, but which has been shown to often converge in practice. Our experiments show that LBP indeed does converge very reliably, and our analysis shows that a round of LBP takes time $O(N2^n)$, where $N$ bounds the number of variables considered, and $n$ bounds the number of incoming connections to any factor, and further improvements may be possible. Our network is specifically designed to alternate between AND and OR gates in a Boolean Algebra, which connects more closely to logical reasoning, allowing a completeness proof for an expanded version of our network, and also allows inference to follow specific but adequate pathways, that turn out to be fast.
Evolutionary algorithms (EAs) have been widely and successfully applied to solve multi-objective optimization problems, due to their nature of population-based search. Population update, a key component in multi-objective EAs (MOEAs), is usually performed in a greedy, deterministic manner. That is, the next-generation population is formed by selecting the best solutions from the current population and newly-generated solutions (irrespective of the selection criteria used such as Pareto dominance, crowdedness and indicators). In this paper, we question this practice. We analytically present that stochastic population update can be beneficial for the search of MOEAs. Specifically, we prove that the expected running time of two well-established MOEAs, SMS-EMOA and NSGA-II, for solving two bi-objective problems, OneJumpZeroJump and bi-objective RealRoyalRoad, can be exponentially decreased if replacing its deterministic population update mechanism by a stochastic one. Empirical studies also verify the effectiveness of the proposed population update method. This work is an attempt to challenge a common practice in the design of existing MOEAs. Its positive results, which might hold more generally, should encourage the exploration of developing new MOEAs in the area.
Over the past few years, deep learning methods have been applied for a wide range of Software Engineering (SE) tasks, including in particular for the important task of automatically predicting and localizing faults in software. With the rapid adoption of increasingly complex machine learning models, it however becomes more and more difficult for scholars to reproduce the results that are reported in the literature. This is in particular the case when the applied deep learning models and the evaluation methodology are not properly documented and when code and data are not shared. Given some recent -- and very worrying -- findings regarding reproducibility and progress in other areas of applied machine learning, the goal of this work is to analyze to what extent the field of software engineering, in particular in the area of software fault prediction, is plagued by similar problems. We have therefore conducted a systematic review of the current literature and examined the level of reproducibility of 56 research articles that were published between 2019 and 2022 in top-tier software engineering conferences. Our analysis revealed that scholars are apparently largely aware of the reproducibility problem, and about two thirds of the papers provide code for their proposed deep learning models. However, it turned out that in the vast majority of cases, crucial elements for reproducibility are missing, such as the code of the compared baselines, code for data pre-processing or code for hyperparameter tuning. In these cases, it therefore remains challenging to exactly reproduce the results in the current research literature. Overall, our meta-analysis therefore calls for improved research practices to ensure the reproducibility of machine-learning based research.
Applications in the Internet of Things (IoT) utilize machine learning to analyze sensor-generated data. However, a major challenge lies in the lack of targeted intelligence in current sensing systems, leading to vast data generation and increased computational and communication costs. To address this challenge, we propose a novel sensing module to equip sensing frameworks with intelligent data transmission capabilities by integrating a highly efficient machine learning model placed near the sensor. This model provides prompt feedback for the sensing system to transmit only valuable data while discarding irrelevant information by regulating the frequency of data transmission. The near-sensor model is quantized and optimized for real-time sensor control. To enhance the framework's performance, the training process is customized and a "lazy" sensor deactivation strategy utilizing temporal information is introduced. The suggested method is orthogonal to other IoT frameworks and can be considered as a plugin for selective data transmission. The framework is implemented, encompassing both software and hardware components. The experiments demonstrate that the framework utilizing the suggested module achieves over 85% system efficiency in terms of energy consumption and storage, with negligible impact on performance. This methodology has the potential to significantly reduce data output from sensors, benefiting a wide range of IoT applications.
Graph Neural Networks (GNNs) have gained significant attention owing to their ability to handle graph-structured data and the improvement in practical applications. However, many of these models prioritize high utility performance, such as accuracy, with a lack of privacy consideration, which is a major concern in modern society where privacy attacks are rampant. To address this issue, researchers have started to develop privacy-preserving GNNs. Despite this progress, there is a lack of a comprehensive overview of the attacks and the techniques for preserving privacy in the graph domain. In this survey, we aim to address this gap by summarizing the attacks on graph data according to the targeted information, categorizing the privacy preservation techniques in GNNs, and reviewing the datasets and applications that could be used for analyzing/solving privacy issues in GNNs. We also outline potential directions for future research in order to build better privacy-preserving GNNs.
Multimodality Representation Learning, as a technique of learning to embed information from different modalities and their correlations, has achieved remarkable success on a variety of applications, such as Visual Question Answering (VQA), Natural Language for Visual Reasoning (NLVR), and Vision Language Retrieval (VLR). Among these applications, cross-modal interaction and complementary information from different modalities are crucial for advanced models to perform any multimodal task, e.g., understand, recognize, retrieve, or generate optimally. Researchers have proposed diverse methods to address these tasks. The different variants of transformer-based architectures performed extraordinarily on multiple modalities. This survey presents the comprehensive literature on the evolution and enhancement of deep learning multimodal architectures to deal with textual, visual and audio features for diverse cross-modal and modern multimodal tasks. This study summarizes the (i) recent task-specific deep learning methodologies, (ii) the pretraining types and multimodal pretraining objectives, (iii) from state-of-the-art pretrained multimodal approaches to unifying architectures, and (iv) multimodal task categories and possible future improvements that can be devised for better multimodal learning. Moreover, we prepare a dataset section for new researchers that covers most of the benchmarks for pretraining and finetuning. Finally, major challenges, gaps, and potential research topics are explored. A constantly-updated paperlist related to our survey is maintained at //github.com/marslanm/multimodality-representation-learning.
Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision (\emph{e.g.,} object detection and point cloud learning), and natural language processing (\emph{e.g.,} relation extraction and sequence learning), to name a few. With the emergence of Transformers in natural language processing and computer vision, graph Transformers embed a graph structure into the Transformer architecture to overcome the limitations of local neighborhood aggregation while avoiding strict structural inductive biases. In this paper, we present a comprehensive review of GNNs and graph Transformers in computer vision from a task-oriented perspective. Specifically, we divide their applications in computer vision into five categories according to the modality of input data, \emph{i.e.,} 2D natural images, videos, 3D data, vision + language, and medical images. In each category, we further divide the applications according to a set of vision tasks. Such a task-oriented taxonomy allows us to examine how each task is tackled by different GNN-based approaches and how well these approaches perform. Based on the necessary preliminaries, we provide the definitions and challenges of the tasks, in-depth coverage of the representative approaches, as well as discussions regarding insights, limitations, and future directions.
Knowledge base question answering (KBQA) aims to answer a question over a knowledge base (KB). Recently, a large number of studies focus on semantically or syntactically complicated questions. In this paper, we elaborately summarize the typical challenges and solutions for complex KBQA. We begin with introducing the background about the KBQA task. Next, we present the two mainstream categories of methods for complex KBQA, namely semantic parsing-based (SP-based) methods and information retrieval-based (IR-based) methods. We then review the advanced methods comprehensively from the perspective of the two categories. Specifically, we explicate their solutions to the typical challenges. Finally, we conclude and discuss some promising directions for future research.
How can we estimate the importance of nodes in a knowledge graph (KG)? A KG is a multi-relational graph that has proven valuable for many tasks including question answering and semantic search. In this paper, we present GENI, a method for tackling the problem of estimating node importance in KGs, which enables several downstream applications such as item recommendation and resource allocation. While a number of approaches have been developed to address this problem for general graphs, they do not fully utilize information available in KGs, or lack flexibility needed to model complex relationship between entities and their importance. To address these limitations, we explore supervised machine learning algorithms. In particular, building upon recent advancement of graph neural networks (GNNs), we develop GENI, a GNN-based method designed to deal with distinctive challenges involved with predicting node importance in KGs. Our method performs an aggregation of importance scores instead of aggregating node embeddings via predicate-aware attention mechanism and flexible centrality adjustment. In our evaluation of GENI and existing methods on predicting node importance in real-world KGs with different characteristics, GENI achieves 5-17% higher NDCG@100 than the state of the art.
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, thereby allowing manual manipulation in predicting the final answer.
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