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Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional theory, 50 thermodynamically stable or metastable Fe-N compounds with various stoichiometric ratios were identified, exhibiting also dynamic and mechanical stability. The mechanical properties of these structures were systemati-cally studied, including the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Pugh's ratio, Cauchy pressure, Klemen parameters, universal elastic anisotropy, Debye tempera-ture, and Vickers hardness. All identified stable and metastable Fe-N compounds were found in the ductile region, with most exhibiting homogeneous elastic properties and isotropic metallic bonding. As the nitrogen concentration increases, their bulk moduli generally increase as well. The Vickers hardness values of Fe-N compounds range from 3.5 to 10.5 GPa, which are signifi-cantly higher than that of pure Fe (2.0 GPa), due to the stronger Fe-N bonds strength. This study provides insights into optimizing and designing Fe-N alloys with tailored mechanical properties., Comment: 19 pages, 19 figures

Large Language Models (LLMs) have shown impressive capabilities in many scenarios, but their performance depends, in part, on the choice of prompt. Past research has focused on optimizing prompts specific to a task. However, much less attention has been given to optimizing the general instructions included in a prompt, known as a system prompt. To address this gap, we propose SPRIG, an edit-based genetic algorithm that iteratively constructs prompts from prespecified components to maximize the model's performance in general scenarios. We evaluate the performance of system prompts on a collection of 47 different types of tasks to ensure generalizability. Our study finds that a single optimized system prompt performs on par with task prompts optimized for each individual task. Moreover, combining system and task-level optimizations leads to further improvement, which showcases their complementary nature. Experiments also reveal that the optimized system prompts generalize effectively across model families, parameter sizes, and languages. This study provides insights into the role of system-level instructions in maximizing LLM potential.

We construct a simple model of a closed FLRW spacetime by starting from a flat five dimensional scalar field space with a quartic potential. The action contains no curvature terms. The spacetime metric is uniquely determined from the dynamical equations of the metric tensor. An SO(4) invariant ansatz for the scalar fields is shown to lead to a linearly expanding universe provided that the cosmological constant is negative.

Effective diabetes management relies heavily on the continuous monitoring of blood glucose levels, traditionally achieved through invasive and uncomfortable methods. While various non-invasive techniques have been explored, such as optical, microwave, and electrochemical approaches, none have effectively supplanted these invasive technologies due to issues related to complexity, accuracy, and cost. In this study, we present a transformative and straightforward method that utilizes voice analysis to predict blood glucose levels. Our research investigates the relationship between fluctuations in blood glucose and vocal characteristics, highlighting the influence of blood vessel dynamics during voice production. By applying advanced machine learning algorithms, we analyzed vocal signal variations and established a significant correlation with blood glucose levels. We developed a predictive model using artificial intelligence, based on voice recordings and corresponding glucose measurements from participants, utilizing logistic regression and Ridge regularization. Our findings indicate that voice analysis may serve as a viable non-invasive alternative for glucose monitoring. This innovative approach not only has the potential to streamline and reduce the costs associated with diabetes management but also aims to enhance the quality of life for individuals living with diabetes by providing a painless and user-friendly method for monitoring blood sugar levels., Comment: 5 figure and 5 tables. This manuscript is a pre-print to be submitted to a journal or/and a conference. arXiv admin note: substantial text overlap with arXiv:2402.13812

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at \url{https://github.com/xingjian-zhang/massw}., Comment: arXiv admin note: text overlap with arXiv:1706.03762 by other authors

We prove that training neural networks on 1-D data is equivalent to solving convex Lasso problems with discrete, explicitly defined dictionary matrices. We consider neural networks with piecewise linear activations and depths ranging from 2 to an arbitrary but finite number of layers. We first show that two-layer networks with piecewise linear activations are equivalent to Lasso models using a discrete dictionary of ramp functions, with breakpoints corresponding to the training data points. In certain general architectures with absolute value or ReLU activations, a third layer surprisingly creates features that reflect the training data about themselves. Additional layers progressively generate reflections of these reflections. The Lasso representation provides valuable insights into the analysis of globally optimal networks, elucidating their solution landscapes and enabling closed-form solutions in certain special cases. Numerical results show that reflections also occur when optimizing standard deep networks using standard non-convex optimizers. Additionally, we demonstrate our theory with autoregressive time series models.

Scheduling jobs with given processing times on identical parallel machines so as to minimize their total completion time is one of the most basic scheduling problems. We study interesting generalizations of this classical problem involving scenarios. In our model, a scenario is defined as a subset of a predefined and fully specified set of jobs. The aim is to find an assignment of the whole set of jobs to identical parallel machines such that the schedule, obtained for the given scenarios by simply skipping the jobs not in the scenario, optimizes a function of the total completion times over all scenarios. While the underlying scheduling problem without scenarios can be solved efficiently by a simple greedy procedure (SPT rule), scenarios, in general, make the problem NP-hard. We paint an almost complete picture of the evolving complexity landscape, drawing the line between easy and hard. One of our main algorithmic contributions relies on a deep structural result on the maximum imbalance of an optimal schedule, based on a subtle connection to Hilbert bases of a related convex cone.

Addressing heart failure (HF) as a prevalent global health concern poses difficulties in implementing innovative approaches for enhanced patient care. Predicting mortality rates in HF patients, in particular, is difficult yet critical, necessitating individualized care, proactive management, and enabling educated decision-making to enhance outcomes. Recently, the significance of voice biomarkers coupled with Machine Learning (ML) has surged, demonstrating remarkable efficacy, particularly in predicting heart failure. The synergy of voice analysis and ML algorithms provides a non-invasive and easily accessible means to evaluate patients' health. However, there is a lack of voice biomarkers for predicting mortality rates among heart failure patients with standardized speech protocols. Here, we demonstrate a powerful and effective ML model for predicting mortality rates in hospitalized HF patients through the utilization of voice biomarkers. By seamlessly integrating voice biomarkers into routine patient monitoring, this strategy has the potential to improve patient outcomes, optimize resource allocation, and advance patient-centered HF management. In this study, a Machine Learning system, specifically a logistic regression model, is trained to predict patients' 5-year mortality rates using their speech as input. The model performs admirably and consistently, as demonstrated by cross-validation and statistical approaches (p-value < 0.001). Furthermore, integrating NT-proBNP, a diagnostic biomarker in HF, improves the model's predictive accuracy substantially., Comment: 11 pages, 6 figures, 5 tables. The first 2 authors have contributed equally

Due to the non-convex nature of training Deep Neural Network (DNN) models, their effectiveness relies on the use of non-convex optimization heuristics. Traditional methods for training DNNs often require costly empirical methods to produce successful models and do not have a clear theoretical foundation. In this study, we examine the use of convex optimization theory and sparse recovery models to refine the training process of neural networks and provide a better interpretation of their optimal weights. We focus on training two-layer neural networks with piecewise linear activations and demonstrate that they can be formulated as a finite-dimensional convex program. These programs include a regularization term that promotes sparsity, which constitutes a variant of group Lasso. We first utilize semi-infinite programming theory to prove strong duality for finite width neural networks and then we express these architectures equivalently as high dimensional convex sparse recovery models. Remarkably, the worst-case complexity to solve the convex program is polynomial in the number of samples and number of neurons when the rank of the data matrix is bounded, which is the case in convolutional networks. To extend our method to training data of arbitrary rank, we develop a novel polynomial-time approximation scheme based on zonotope subsampling that comes with a guaranteed approximation ratio. We also show that all the stationary of the nonconvex training objective can be characterized as the global optimum of a subsampled convex program. Our convex models can be trained using standard convex solvers without resorting to heuristics or extensive hyper-parameter tuning unlike non-convex methods. Through extensive numerical experiments, we show that convex models can outperform traditional non-convex methods and are not sensitive to optimizer hyperparameters., Comment: A preliminary version of part of this work was published at ICML 2020 with the title "Neural Networks are Convex Regularizers: Exact Polynomial-time Convex Optimization Formulations for Two-layer Networks"

This paper presents the real-world smart-meter dataset and offers an analysis of solutions derived from the Energy Prediction Technical Challenges, focusing primarily on two key competitions: the IEEE Computational Intelligence Society (IEEE-CIS) Technical Challenge on Energy Prediction from Smart Meter data in 2020 (named EP) and its follow-up challenge at the IEEE International Conference on Fuzzy Systems (FUZZ-IEEE) in 2021 (named as XEP). These competitions focus on accurate energy consumption forecasting and the importance of interpretability in understanding the underlying factors. The challenge aims to predict monthly and yearly estimated consumption for households, addressing the accurate billing problem with limited historical smart meter data. The dataset comprises 3,248 smart meters, with varying data availability ranging from a minimum of one month to a year. This paper delves into the challenges, solutions and analysing issues related to the provided real-world smart meter data, developing accurate predictions at the household level, and introducing evaluation criteria for assessing interpretability. Additionally, this paper discusses aspects beyond the competitions: opportunities for energy disaggregation and pattern detection applications at the household level, significance of communicating energy-driven factors for optimised billing, and emphasising the importance of responsible AI and data privacy considerations. These aspects provide insights into the broader implications and potential advancements in energy consumption prediction. Overall, these competitions provide a dataset for residential energy research and serve as a catalyst for exploring accurate forecasting, enhancing interpretability, and driving progress towards the discussion of various aspects such as energy disaggregation, demand response programs or behavioural interventions.

We study the expressivity of ReLU neural networks in the setting of a binary classification problem from a topological perspective. Recently, empirical studies showed that neural networks operate by changing topology, transforming a topologically complicated data set into a topologically simpler one as it passes through the layers. This topological simplification has been measured by Betti numbers, which are algebraic invariants of a topological space. We use the same measure to establish lower and upper bounds on the topological simplification a ReLU neural network can achieve with a given architecture. We therefore contribute to a better understanding of the expressivity of ReLU neural networks in the context of binary classification problems by shedding light on their ability to capture the underlying topological structure of the data. In particular the results show that deep ReLU neural networks are exponentially more powerful than shallow ones in terms of topological simplification. This provides a mathematically rigorous explanation why deeper networks are better equipped to handle complex and topologically rich data sets., Comment: 44 pages, to appear in COLT 2024

Recently, theoretical analyses of deep neural networks have broadly focused on two directions: 1) Providing insight into neural network training by SGD in the limit of infinite hidden-layer width and infinitesimally small learning rate (also known as gradient flow) via the Neural Tangent Kernel (NTK), and 2) Globally optimizing the regularized training objective via cone-constrained convex reformulations of ReLU networks. The latter research direction also yielded an alternative formulation of the ReLU network, called a gated ReLU network, that is globally optimizable via efficient unconstrained convex programs. In this work, we interpret the convex program for this gated ReLU network as a Multiple Kernel Learning (MKL) model with a weighted data masking feature map and establish a connection to the NTK. Specifically, we show that for a particular choice of mask weights that do not depend on the learning targets, this kernel is equivalent to the NTK of the gated ReLU network on the training data. A consequence of this lack of dependence on the targets is that the NTK cannot perform better than the optimal MKL kernel on the training set. By using iterative reweighting, we improve the weights induced by the NTK to obtain the optimal MKL kernel which is equivalent to the solution of the exact convex reformulation of the gated ReLU network. We also provide several numerical simulations corroborating our theory. Additionally, we provide an analysis of the prediction error of the resulting optimal kernel via consistency results for the group lasso., Comment: Accepted to Neurips 2023

Compressive focal plane arrays (FPA) enable cost-effective high-resolution (HR) imaging by acquisition of several multiplexed measurements on a low-resolution (LR) sensor. Multiplexed encoding of the visual scene is typically performed via electronically controllable spatial light modulators (SLM). An HR image is then reconstructed from the encoded measurements by solving an inverse problem that involves the forward model of the imaging system. To capture system non-idealities such as optical aberrations, a mainstream approach is to conduct an offline calibration scan to measure the system response for a point source at each spatial location on the imaging grid. However, it is challenging to run calibration scans when using structured SLMs as they cannot encode individual grid locations. In this study, we propose a novel compressive FPA system based on online deep-learning calibration of multiplexed LR measurements (CalibFPA). We introduce a piezo-stage that locomotes a pre-printed fixed coded aperture. A deep neural network is then leveraged to correct for the influences of system non-idealities in multiplexed measurements without the need for offline calibration scans. Finally, a deep plug-and-play algorithm is used to reconstruct images from corrected measurements. On simulated and experimental datasets, we demonstrate that CalibFPA outperforms state-of-the-art compressive FPA methods. We also report analyses to validate the design elements in CalibFPA and assess computational complexity.

Threshold activation functions are highly preferable in neural networks due to their efficiency in hardware implementations. Moreover, their mode of operation is more interpretable and resembles that of biological neurons. However, traditional gradient based algorithms such as Gradient Descent cannot be used to train the parameters of neural networks with threshold activations since the activation function has zero gradient except at a single non-differentiable point. To this end, we study weight decay regularized training problems of deep neural networks with threshold activations. We first show that regularized deep threshold network training problems can be equivalently formulated as a standard convex optimization problem, which parallels the LASSO method, provided that the last hidden layer width exceeds a certain threshold. We also derive a simplified convex optimization formulation when the dataset can be shattered at a certain layer of the network. We corroborate our theoretical results with various numerical experiments., Comment: Accepted to ICLR 2023

Understanding the fundamental mechanism behind the success of transformer networks is still an open problem in the deep learning literature. Although their remarkable performance has been mostly attributed to the self-attention mechanism, the literature still lacks a solid analysis of these networks and interpretation of the functions learned by them. To this end, we study the training problem of attention/transformer networks and introduce a novel convex analytic approach to improve the understanding and optimization of these networks. Particularly, we first introduce a convex alternative to the self-attention mechanism and reformulate the regularized training problem of transformer networks with our alternative convex attention. Then, we cast the reformulation as a convex optimization problem that is interpretable and easier to optimize. Moreover, as a byproduct of our convex analysis, we reveal an implicit regularization mechanism, which promotes sparsity across tokens. Therefore, we not only improve the optimization of attention/transformer networks but also provide a solid theoretical understanding of the functions learned by them. We also demonstrate the effectiveness of our theory through several numerical experiments.

Unrolled neural networks have recently achieved state-of-the-art accelerated MRI reconstruction. These networks unroll iterative optimization algorithms by alternating between physics-based consistency and neural-network based regularization. However, they require several iterations of a large neural network to handle high-dimensional imaging tasks such as 3D MRI. This limits traditional training algorithms based on backpropagation due to prohibitively large memory and compute requirements for calculating gradients and storing intermediate activations. To address this challenge, we propose Greedy LEarning for Accelerated MRI (GLEAM) reconstruction, an efficient training strategy for high-dimensional imaging settings. GLEAM splits the end-to-end network into decoupled network modules. Each module is optimized in a greedy manner with decoupled gradient updates, reducing the memory footprint during training. We show that the decoupled gradient updates can be performed in parallel on multiple graphical processing units (GPUs) to further reduce training time. We present experiments with 2D and 3D datasets including multi-coil knee, brain, and dynamic cardiac cine MRI. We observe that: i) GLEAM generalizes as well as state-of-the-art memory-efficient baselines such as gradient checkpointing and invertible networks with the same memory footprint, but with 1.3x faster training; ii) for the same memory footprint, GLEAM yields 1.1dB PSNR gain in 2D and 1.8 dB in 3D over end-to-end baselines.

Vision transformers using self-attention or its proposed alternatives have demonstrated promising results in many image related tasks. However, the underpinning inductive bias of attention is not well understood. To address this issue, this paper analyzes attention through the lens of convex duality. For the non-linear dot-product self-attention, and alternative mechanisms such as MLP-mixer and Fourier Neural Operator (FNO), we derive equivalent finite-dimensional convex problems that are interpretable and solvable to global optimality. The convex programs lead to {\it block nuclear-norm regularization} that promotes low rank in the latent feature and token dimensions. In particular, we show how self-attention networks implicitly clusters the tokens, based on their latent similarity. We conduct experiments for transferring a pre-trained transformer backbone for CIFAR-100 classification by fine-tuning a variety of convex attention heads. The results indicate the merits of the bias induced by attention compared with the existing MLP or linear heads., Comment: 38 pages, 2 figures. To appear in ICML 2022