Scientific Machine Learning (SciML) is a burgeoning field that synergistically combines domain-aware and interpretable models with agnostic machine learning techniques. In this work, we introduce GOKU-UI, an evolution of the SciML generative model GOKU-nets. GOKU-UI not only broadens the original model's spectrum to incorporate other classes of differential equations, such as Stochastic Differential Equations (SDEs), but also integrates attention mechanisms and a novel multiple shooting training strategy in the latent space. These enhancements have led to a significant increase in its performance in both reconstruction and forecast tasks, as demonstrated by our evaluation of simulated and empirical data. Specifically, GOKU-UI outperformed all baseline models on synthetic datasets even with a training set 16-fold smaller, underscoring its remarkable data efficiency. Furthermore, when applied to empirical human brain data, while incorporating stochastic Stuart-Landau oscillators into its dynamical core, it not only surpassed all baseline methods in the reconstruction task, but also demonstrated better prediction of future brain activity up to 15 seconds ahead. By training GOKU-UI on resting state fMRI data, we encoded whole-brain dynamics into a latent representation, learning an effective low-dimensional dynamical system model that could offer insights into brain functionality and open avenues for practical applications such as the classification of mental states or psychiatric conditions. Ultimately, our research provides further impetus for the field of Scientific Machine Learning, showcasing the potential for advancements when established scientific insights are interwoven with modern machine learning.
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As machine learning models become more capable, they have exhibited increased potential in solving complex tasks. One of the most promising directions uses deep reinforcement learning to train autonomous agents in computer network defense tasks. This work studies the impact of the reward signal that is provided to the agents when training for this task. Due to the nature of cybersecurity tasks, the reward signal is typically 1) in the form of penalties (e.g., when a compromise occurs), and 2) distributed sparsely across each defense episode. Such reward characteristics are atypical of classic reinforcement learning tasks where the agent is regularly rewarded for progress (cf. to getting occasionally penalized for failures). We investigate reward shaping techniques that could bridge this gap so as to enable agents to train more sample-efficiently and potentially converge to a better performance. We first show that deep reinforcement learning algorithms are sensitive to the magnitude of the penalties and their relative size. Then, we combine penalties with positive external rewards and study their effect compared to penalty-only training. Finally, we evaluate intrinsic curiosity as an internal positive reward mechanism and discuss why it might not be as advantageous for high-level network monitoring tasks.
Imitation Learning (IL) is a powerful technique for intuitive robotic programming. However, ensuring the reliability of learned behaviors remains a challenge. In the context of reaching motions, a robot should consistently reach its goal, regardless of its initial conditions. To meet this requirement, IL methods often employ specialized function approximators that guarantee this property by construction. Although effective, these approaches come with a set of limitations: 1) they are unable to fully exploit the capabilities of modern Deep Neural Network (DNN) architectures, 2) some are restricted in the family of motions they can model, resulting in suboptimal IL capabilities, and 3) they require explicit extensions to account for the geometry of motions that consider orientations. To address these challenges, we introduce a novel stability loss function, drawing inspiration from the triplet loss used in the deep metric learning literature. This loss does not constrain the DNN's architecture and enables learning policies that yield accurate results. Furthermore, it is easily adaptable to the geometry of the robot's state space. We provide a proof of the stability properties induced by this loss and empirically validate our method in various settings. These settings include Euclidean and non-Euclidean state spaces, as well as first-order and second-order motions, both in simulation and with real robots. More details about the experimental results can be found at: //youtu.be/ZWKLGntCI6w.
Sequential transfer optimization (STO), which aims to improve the optimization performance on a task of interest by exploiting the knowledge captured from several previously-solved optimization tasks stored in a database, has been gaining increasing research attention over the years. However, despite the remarkable advances in algorithm design, the development of a systematic benchmark suite for comprehensive comparisons of STO algorithms received far less attention. Existing test problems are either simply generated by assembling other benchmark functions or extended from specific practical problems with limited scalability. The relationships between the optimal solutions of the source and target tasks in these problems are also often manually configured, limiting their ability to model different similarity relationships presented in real-world problems. Consequently, the good performance achieved by an algorithm on these problems might be biased and hard to be generalized to other problems. In light of the above, in this study, we first introduce four concepts for characterizing STO problems and present an important problem feature, namely similarity distribution, which quantitatively delineates the relationship between the optima of the source and target tasks. Then, we present the general design guidelines of STO problems and a particular STO problem generator with good scalability. Specifically, the similarity distribution of a problem can be easily customized, enabling a continuous spectrum of representation of the diverse similarity relationships of real-world problems. Lastly, a benchmark suite with 12 STO problems featured by a variety of customized similarity relationships is developed using the proposed generator. The source code of the problem generator is available at //github.com/XmingHsueh/STOP-G.
This study presents a generalised least squares based method for fitting polygons and ellipses to data points. The method is based on a trigonometric fitness function that approximates a unit shape accurately, making it applicable to various geometric shapes with minimal fitting parameters. Furthermore, the proposed method does not require any constraints and can handle incomplete data. The method is validated on synthetic and real-world data sets and compared with the existing methods in the literature for polygon and ellipse fitting. The test results show that the method achieves high accuracy and outperforms the referenced methods in terms of root-mean-square error, especially for noise-free data. The proposed method is a powerful tool for shape fitting in computer vision and geometry processing applications.
Stochastic processes defined on integer valued state spaces are popular within the physical and biological sciences. These models are necessary for capturing the dynamics of small systems where the individual nature of the populations cannot be ignored and stochastic effects are important. The inference of the parameters of such models, from time series data, is difficult due to intractability of the likelihood; current methods, based on simulations of the underlying model, can be so computationally expensive as to be prohibitive. In this paper we construct a neural likelihood approximation for integer valued time series data using causal convolutions, which allows us to evaluate the likelihood of the whole time series in parallel. We demonstrate our method by performing inference on a number of ecological and epidemiological models, showing that we can accurately approximate the true posterior while achieving significant computational speed ups in situations where current methods struggle.
Making models algorithmically fairer in tabular data has been long studied, with techniques typically oriented towards fixes which usually take a neural model with an undesirable outcome and make changes to how the data are ingested, what the model weights are, or how outputs are processed. We employ an emergent and different strategy where we consider updating the model's architecture and training hyperparameters to find an entirely new model with better outcomes from the beginning of the debiasing procedure. In this work, we propose using multi-objective Neural Architecture Search (NAS) and Hyperparameter Optimization (HPO) in the first application to the very challenging domain of tabular data. We conduct extensive exploration of architectural and hyperparameter spaces (MLP, ResNet, and FT-Transformer) across diverse datasets, demonstrating the dependence of accuracy and fairness metrics of model predictions on hyperparameter combinations. We show that models optimized solely for accuracy with NAS often fail to inherently address fairness concerns. We propose a novel approach that jointly optimizes architectural and training hyperparameters in a multi-objective constraint of both accuracy and fairness. We produce architectures that consistently Pareto dominate state-of-the-art bias mitigation methods either in fairness, accuracy or both, all of this while being Pareto-optimal over hyperparameters achieved through single-objective (accuracy) optimization runs. This research underscores the promise of automating fairness and accuracy optimization in deep learning models.
Software engineering is a domain characterized by intricate decision-making processes, often relying on nuanced intuition and consultation. Recent advancements in deep learning have started to revolutionize software engineering practices through elaborate designs implemented at various stages of software development. In this paper, we present an innovative paradigm that leverages large language models (LLMs) throughout the entire software development process, streamlining and unifying key processes through natural language communication, thereby eliminating the need for specialized models at each phase. At the core of this paradigm lies ChatDev, a virtual chat-powered software development company that mirrors the established waterfall model, meticulously dividing the development process into four distinct chronological stages: designing, coding, testing, and documenting. Each stage engages a team of agents, such as programmers, code reviewers, and test engineers, fostering collaborative dialogue and facilitating a seamless workflow. The chat chain acts as a facilitator, breaking down each stage into atomic subtasks. This enables dual roles, allowing for proposing and validating solutions through context-aware communication, leading to efficient resolution of specific subtasks. The instrumental analysis of ChatDev highlights its remarkable efficacy in software generation, enabling the completion of the entire software development process in under seven minutes at a cost of less than one dollar. It not only identifies and alleviates potential vulnerabilities but also rectifies potential hallucinations while maintaining commendable efficiency and cost-effectiveness. The potential of ChatDev unveils fresh possibilities for integrating LLMs into the realm of software development.
Federated Learning (FL) is a decentralized machine-learning paradigm, in which a global server iteratively averages the model parameters of local users without accessing their data. User heterogeneity has imposed significant challenges to FL, which can incur drifted global models that are slow to converge. Knowledge Distillation has recently emerged to tackle this issue, by refining the server model using aggregated knowledge from heterogeneous users, other than directly averaging their model parameters. This approach, however, depends on a proxy dataset, making it impractical unless such a prerequisite is satisfied. Moreover, the ensemble knowledge is not fully utilized to guide local model learning, which may in turn affect the quality of the aggregated model. Inspired by the prior art, we propose a data-free knowledge distillation} approach to address heterogeneous FL, where the server learns a lightweight generator to ensemble user information in a data-free manner, which is then broadcasted to users, regulating local training using the learned knowledge as an inductive bias. Empirical studies powered by theoretical implications show that, our approach facilitates FL with better generalization performance using fewer communication rounds, compared with the state-of-the-art.
Data augmentation has been widely used to improve generalizability of machine learning models. However, comparatively little work studies data augmentation for graphs. This is largely due to the complex, non-Euclidean structure of graphs, which limits possible manipulation operations. Augmentation operations commonly used in vision and language have no analogs for graphs. Our work studies graph data augmentation for graph neural networks (GNNs) in the context of improving semi-supervised node-classification. We discuss practical and theoretical motivations, considerations and strategies for graph data augmentation. Our work shows that neural edge predictors can effectively encode class-homophilic structure to promote intra-class edges and demote inter-class edges in given graph structure, and our main contribution introduces the GAug graph data augmentation framework, which leverages these insights to improve performance in GNN-based node classification via edge prediction. Extensive experiments on multiple benchmarks show that augmentation via GAug improves performance across GNN architectures and datasets.
Dynamic programming (DP) solves a variety of structured combinatorial problems by iteratively breaking them down into smaller subproblems. In spite of their versatility, DP algorithms are usually non-differentiable, which hampers their use as a layer in neural networks trained by backpropagation. To address this issue, we propose to smooth the max operator in the dynamic programming recursion, using a strongly convex regularizer. This allows to relax both the optimal value and solution of the original combinatorial problem, and turns a broad class of DP algorithms into differentiable operators. Theoretically, we provide a new probabilistic perspective on backpropagating through these DP operators, and relate them to inference in graphical models. We derive two particular instantiations of our framework, a smoothed Viterbi algorithm for sequence prediction and a smoothed DTW algorithm for time-series alignment. We showcase these instantiations on two structured prediction tasks and on structured and sparse attention for neural machine translation.
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