Machine Learning (cs.LG)

Abstract: Implicit graph neural networks (GNNs) have emerged as a potential approach to enable GNNs to capture long-range dependencies effectively. However, poorly designed implicit GNN layers can experience over-smoothing or may have limited adaptability to learn data geometry, potentially hindering their performance in graph learning problems. To address these issues, we introduce a geometric framework to design implicit graph diffusion layers based on a parameterized graph Laplacian operator. Our framework allows learning the geometry of vertex and edge spaces, as well as the graph gradient operator from data. We further show how implicit GNN layers can be viewed as the fixed-point solution of a Dirichlet energy minimization problem and give conditions under which it may suffer from over-smoothing. To overcome the over-smoothing problem, we design our implicit graph diffusion layer as the solution of a Dirichlet energy minimization problem with constraints on vertex features, enabling it to trade off smoothing with the preservation of node feature information. With an appropriate hyperparameter set to be larger than the largest eigenvalue of the parameterized graph Laplacian, our framework guarantees a unique equilibrium and quick convergence. Our models demonstrate better performance than leading implicit and explicit GNNs on benchmark datasets for node and graph classification tasks, with substantial accuracy improvements observed for some datasets.

Abstract: Large Language Models (LLMs) have shown promise in automated program reasoning, a crucial aspect of many security tasks. However, existing LLM architectures for code are often borrowed from other domains like natural language processing, raising concerns about their generalization and robustness to unseen code. A key generalization challenge is to incorporate the knowledge of code semantics, including control and data flow, into the LLM architectures. Drawing inspiration from examples of convolution layers exploiting translation symmetry, we explore how code symmetries can enhance LLM architectures for program analysis and modeling. We present a rigorous group-theoretic framework that formally defines code symmetries as semantics-preserving transformations and provides techniques for precisely reasoning about symmetry preservation within LLM architectures. Using this framework, we introduce a novel variant of self-attention that preserves program symmetries, demonstrating its effectiveness in generalization and robustness through detailed experimental evaluations across different binary and source code analysis tasks. Overall, our code symmetry framework offers rigorous and powerful reasoning techniques that can guide the future development of specialized LLMs for code and advance LLM-guided program reasoning tasks.

Abstract: Reinforcement learning is a powerful approach for training an optimal policy to solve complex problems in a given system. This project aims to demonstrate the application of reinforcement learning in stochastic process environments with missing information, using Flappy Bird and a newly developed stock trading environment as case studies. We evaluate various structures of Deep Q-learning networks and identify the most suitable variant for the stochastic process environment. Additionally, we discuss the current challenges and propose potential improvements for further work in environment-building and reinforcement learning techniques.

Abstract: Machine learning has achieved remarkable success over the past couple of decades, often attributed to a combination of algorithmic innovations and the availability of high-quality data available at scale. However, a third critical component is the fine-tuning of hyperparameters, which plays a pivotal role in achieving optimal model performance. Despite its significance, hyperparameter optimization (HPO) remains a challenging task for several reasons. Many HPO techniques rely on naive search methods or assume that the loss function is smooth and continuous, which may not always be the case. Traditional methods, like grid search and Bayesian optimization, often struggle to quickly adapt and efficiently search the loss landscape. Grid search is computationally expensive, while Bayesian optimization can be slow to prime. Since the search space for HPO is frequently high-dimensional and non-convex, it is often challenging to efficiently find a global minimum. Moreover, optimal hyperparameters can be sensitive to the specific dataset or task, further complicating the search process. To address these issues, we propose a new hyperparameter optimization method, HomOpt, using a data-driven approach based on a generalized additive model (GAM) surrogate combined with homotopy optimization. This strategy augments established optimization methodologies to boost the performance and effectiveness of any given method with faster convergence to the optimum on continuous, discrete, and categorical domain spaces. We compare the effectiveness of HomOpt applied to multiple optimization techniques (e.g., Random Search, TPE, Bayes, and SMAC) showing improved objective performance on many standardized machine learning benchmarks and challenging open-set recognition tasks.

Abstract: Federated learning (FL) is a privacy-preserving collaborative learning framework, and differential privacy can be applied to further enhance its privacy protection. Existing FL systems typically adopt Federated Average (FedAvg) as the training algorithm and implement differential privacy with a Gaussian mechanism. However, the inherent privacy-utility trade-off in these systems severely degrades the training performance if a tight privacy budget is enforced. Besides, the Gaussian mechanism requires model weights to be of high-precision. To improve communication efficiency and achieve a better privacy-utility trade-off, we propose a communication-efficient FL training algorithm with differential privacy guarantee. Specifically, we propose to adopt binary neural networks (BNNs) and introduce discrete noise in the FL setting. Binary model parameters are uploaded for higher communication efficiency and discrete noise is added to achieve the client-level differential privacy protection. The achieved performance guarantee is rigorously proved, and it is shown to depend on the level of discrete noise. Experimental results based on MNIST and Fashion-MNIST datasets will demonstrate that the proposed training algorithm achieves client-level privacy protection with performance gain while enjoying the benefits of low communication overhead from binary model updates.

Abstract: The success of deep learning is inseparable from normalization layers. Researchers have proposed various normalization functions, and each of them has both advantages and disadvantages. In response, efforts have been made to design a unified normalization function that combines all normalization procedures and mitigates their weaknesses. We also proposed a new normalization function called Adaptive Fusion Normalization. Through experiments, we demonstrate AFN outperforms the previous normalization techniques in domain generalization and image classification tasks.

Abstract: In this paper, a new deep-learning architecture for solving the non-linear Falkner-Skan equation is proposed. Using Legendre and Chebyshev neural blocks, this approach shows how orthogonal polynomials can be used in neural networks to increase the approximation capability of artificial neural networks. In addition, utilizing the mathematical properties of these functions, we overcome the computational complexity of the backpropagation algorithm by using the operational matrices of the derivative. The efficiency of the proposed method is carried out by simulating various configurations of the Falkner-Skan equation.

Abstract: Deep Learning has empowered us to train neural networks for complex data with high performance. However, with the growing research, several vulnerabilities in neural networks have been exposed. A particular branch of research, Adversarial Machine Learning, exploits and understands some of the vulnerabilities that cause the neural networks to misclassify for near original input. A class of algorithms called adversarial attacks is proposed to make the neural networks misclassify for various tasks in different domains. With the extensive and growing research in adversarial attacks, it is crucial to understand the classification of adversarial attacks. This will help us understand the vulnerabilities in a systematic order and help us to mitigate the effects of adversarial attacks. This article provides a survey of existing adversarial attacks and their understanding based on different perspectives. We also provide a brief overview of existing adversarial defences and their limitations in mitigating the effect of adversarial attacks. Further, we conclude with a discussion on the future research directions in the field of adversarial machine learning.

Abstract: The accurate assessment of fish stocks is crucial for sustainable fisheries management. However, existing statistical stock assessment models can have low forecast performance of relevant stock parameters like recruitment or spawning stock biomass, especially in ecosystems that are changing due to global warming and other anthropogenic stressors. In this paper, we investigate the use of machine learning models to improve the estimation and forecast of such stock parameters. We propose a hybrid model that combines classical statistical stock assessment models with supervised ML, specifically gradient boosted trees. Our hybrid model leverages the initial estimate provided by the classical model and uses the ML model to make a post-hoc correction to improve accuracy. We experiment with five different stocks and find that the forecast accuracy of recruitment and spawning stock biomass improves considerably in most cases.

Abstract: The use of Air traffic management (ATM) simulators for planing and operations can be challenging due to their modelling complexity. This paper presents XALM (eXplainable Active Learning Metamodel), a three-step framework integrating active learning and SHAP (SHapley Additive exPlanations) values into simulation metamodels for supporting ATM decision-making. XALM efficiently uncovers hidden relationships among input and output variables in ATM simulators, those usually of interest in policy analysis. Our experiments show XALM's predictive performance comparable to the XGBoost metamodel with fewer simulations. Additionally, XALM exhibits superior explanatory capabilities compared to non-active learning metamodels. Using the `Mercury' (flight and passenger) ATM simulator, XALM is applied to a real-world scenario in Paris Charles de Gaulle airport, extending an arrival manager's range and scope by analysing six variables. This case study illustrates XALM's effectiveness in enhancing simulation interpretability and understanding variable interactions. By addressing computational challenges and improving explainability, XALM complements traditional simulation-based analyses. Lastly, we discuss two practical approaches for reducing the computational burden of the metamodelling further: we introduce a stopping criterion for active learning based on the inherent uncertainty of the metamodel, and we show how the simulations used for the metamodel can be reused across key performance indicators, thus decreasing the overall number of simulations needed.

Abstract: The universal approximation theorem is generalised to uniform convergence on the (noncompact) input space $\mathbb R^n$. All continuous functions that vanish at infinity can be uniformly approximated by neural networks with one hidden layer, for all continuous activation functions $\varphi\neq0$ with asymptotically linear behaviour at $\pm\infty$. When $\varphi$ is moreover bounded, we exactly determine which functions can be uniformly approximated by neural networks, with the following unexpected results. Let $\overline{\mathcal{N}_\varphi^l(\mathbb R^n)}$ denote the vector space of functions that are uniformly approximable by neural networks with $l$ hidden layers and $n$ inputs. For all $n$ and all $l\geq2$, $\overline{\mathcal{N}_\varphi^l(\mathbb R^n)}$ turns out to be an algebra under the pointwise product. If the left limit of $\varphi$ differs from its right limit (for instance, when $\varphi$ is sigmoidal) the algebra $\overline{\mathcal{N}_\varphi^l(\mathbb R^n)}$ ($l\geq2$) is independent of $\varphi$ and $l$, and equals the closed span of products of sigmoids composed with one-dimensional projections. If the left limit of $\varphi$ equals its right limit, $\overline{\mathcal{N}_\varphi^l(\mathbb R^n)}$ ($l\geq1$) equals the (real part of the) commutative resolvent algebra, a C*-algebra which is used in mathematical approaches to quantum theory. In the latter case, the algebra is independent of $l\geq1$, whereas in the former case $\overline{\mathcal{N}_\varphi^2(\mathbb R^n)}$ is strictly bigger than $\overline{\mathcal{N}_\varphi^1(\mathbb R^n)}$.

Abstract: Federated Learning aims to learn a global model on the server side that generalizes to all clients in a privacy-preserving manner, by leveraging the local models from different clients. Existing solutions focus on either regularizing the objective functions among clients or improving the aggregation mechanism for the improved model generalization capability. However, their performance is typically limited by the dataset biases, such as the heterogeneous data distributions and the missing classes. To address this issue, this paper presents a cross-silo prototypical calibration method (FedCSPC), which takes additional prototype information from the clients to learn a unified feature space on the server side. Specifically, FedCSPC first employs the Data Prototypical Modeling (DPM) module to learn data patterns via clustering to aid calibration. Subsequently, the cross-silo prototypical calibration (CSPC) module develops an augmented contrastive learning method to improve the robustness of the calibration, which can effectively project cross-source features into a consistent space while maintaining clear decision boundaries. Moreover, the CSPC module's ease of implementation and plug-and-play characteristics make it even more remarkable. Experiments were conducted on four datasets in terms of performance comparison, ablation study, in-depth analysis and case study, and the results verified that FedCSPC is capable of learning the consistent features across different data sources of the same class under the guidance of calibrated model, which leads to better performance than the state-of-the-art methods. The source codes have been released at https://github.com/qizhuang-qz/FedCSPC.

Abstract: The widely applied k-means algorithm produces clusterings that violate our expectations with respect to high/low similarity/density and is in conflict with Kleinberg's axiomatic system for distance based clustering algorithms that formalizes those expectations in a natural way. k-means violates in particular the consistency axiom. We hypothesise that this clash is due to the not explicated expectation that the data themselves should have the property of being clusterable in order to expect the algorithm clustering hem to fit a clustering axiomatic system. To demonstrate this, we introduce two new clusterability properties, variational k-separability and residual k-separability and show that then the Kleinberg's consistency axiom holds for k-means operating in the Euclidean or non-Euclidean space. Furthermore, we propose extensions of k-means algorithm that fit approximately the Kleinberg's richness axiom that does not hold for k-means. In this way, we reconcile k-means with Kleinberg's axiomatic framework in Euclidean and non-Euclidean settings. Besides contribution to the theory of axiomatic frameworks of clustering and for clusterability theory, practical contribution is the possibility to construct {datasets for testing purposes of algorithms optimizing k-means cost function. This includes a method of construction of {clusterable data with known in advance global optimum.

Abstract: Forecasting of renewable energy generation provides key insights which may help with decision-making towards global decarbonisation. Renewable energy generation can often be represented through cross-sectional hierarchies, whereby a single farm may have multiple individual generators. Hierarchical forecasting through reconciliation has demonstrated a significant increase in the quality of forecasts both theoretically and empirically. However, it is not evident whether forecasts generated by individual temporal and cross-sectional aggregation can be superior to integrated cross-temporal forecasts and to individual forecasts on more granular data. In this study, we investigate the accuracies of different cross-sectional and cross-temporal reconciliation methods using both linear regression and gradient boosting machine learning for forecasting wind farm power generation. We found that cross-temporal reconciliation is superior to individual cross-sectional reconciliation at multiple temporal aggregations. Cross-temporally reconciled machine learning base forecasts also demonstrated a high accuracy at coarser temporal granularities, which may encourage adoption for short-term wind forecasts. We also show that linear regression can outperform machine learning models across most levels in cross-sectional wind time series.

Abstract: Understanding pedestrian route choice behavior in complex buildings is important to ensure pedestrian safety. Previous studies have mostly used traditional data collection methods and discrete choice modeling to understand the influence of different factors on pedestrian route and exit choice, particularly in simple indoor environments. However, research on pedestrian route choice in complex buildings is still limited. This paper presents a data-driven approach for understanding and predicting the pedestrian decision point choice during normal and emergency wayfinding in a multi-story building. For this, we first built an indoor network representation and proposed a data mapping technique to map VR coordinates to the indoor representation. We then used a well-established machine learning algorithm, namely the random forest (RF) model to predict pedestrian decision point choice along a route during four wayfinding tasks in a multi-story building. Pedestrian behavioral data in a multi-story building was collected by a Virtual Reality experiment. The results show a much higher prediction accuracy of decision points using the RF model (i.e., 93% on average) compared to the logistic regression model. The highest prediction accuracy was 96% for task 3. Additionally, we tested the model performance combining personal characteristics and we found that personal characteristics did not affect decision point choice. This paper demonstrates the potential of applying a machine learning algorithm to study pedestrian route choice behavior in complex indoor buildings.

Abstract: Manufacturing industries strive to improve production efficiency and product quality by deploying advanced sensing and control systems. Wearable sensors are emerging as a promising solution for achieving this goal, as they can provide continuous and unobtrusive monitoring of workers' activities in the manufacturing line. This paper presents a novel wearable sensing prototype that combines IMU and body capacitance sensing modules to recognize worker activities in the manufacturing line. To handle these multimodal sensor data, we propose and compare early, and late sensor data fusion approaches for multi-channel time-series convolutional neural networks and deep convolutional LSTM. We evaluate the proposed hardware and neural network model by collecting and annotating sensor data using the proposed sensing prototype and Apple Watches in the testbed of the manufacturing line. Experimental results demonstrate that our proposed methods achieve superior performance compared to the baseline methods, indicating the potential of the proposed approach for real-world applications in manufacturing industries. Furthermore, the proposed sensing prototype with a body capacitive sensor and feature fusion method improves by 6.35%, yielding a 9.38% higher macro F1 score than the proposed sensing prototype without a body capacitive sensor and Apple Watch data, respectively.

Abstract: StarCraft II is one of the most challenging simulated reinforcement learning environments; it is partially observable, stochastic, multi-agent, and mastering StarCraft II requires strategic planning over long time horizons with real-time low-level execution. It also has an active professional competitive scene. StarCraft II is uniquely suited for advancing offline RL algorithms, both because of its challenging nature and because Blizzard has released a massive dataset of millions of StarCraft II games played by human players. This paper leverages that and establishes a benchmark, called AlphaStar Unplugged, introducing unprecedented challenges for offline reinforcement learning. We define a dataset (a subset of Blizzard's release), tools standardizing an API for machine learning methods, and an evaluation protocol. We also present baseline agents, including behavior cloning, offline variants of actor-critic and MuZero. We improve the state of the art of agents using only offline data, and we achieve 90% win rate against previously published AlphaStar behavior cloning agent.

Abstract: To develop the most appropriate control strategy and monitor, maintain, and evaluate the traffic performance of the freeway weaving areas, state and local Departments of Transportation need to have access to traffic flows at each pair of on-ramp and off-ramp. However, ramp flows are not always readily available to transportation agencies and little effort has been made to estimate these missing flows in locations where no physical sensors are installed. To bridge this research gap, a data-driven framework is proposed that can accurately estimate the missing ramp flows by solely using data collected from loop detectors on freeway mainlines. The proposed framework employs a transfer learning model. The transfer learning model relaxes the assumption that the underlying data distributions of the source and target domains must be the same. Therefore, the proposed framework can guarantee high-accuracy estimation of on-ramp and off-ramp flows on freeways with different traffic patterns, distributions, and characteristics. Based on the experimental results, the flow estimation mean absolute errors range between 23.90 veh/h to 40.85 veh/h for on-ramps, and 31.58 veh/h to 45.31 veh/h for off-ramps; the flow estimation root mean square errors range between 34.55 veh/h to 57.77 veh/h for on-ramps, and 41.75 veh/h to 58.80 veh/h for off-ramps. Further, the comparison analysis shows that the proposed framework outperforms other conventional machine learning models. The estimated ramp flows based on the proposed method can help transportation agencies to enhance the operations of their ramp control strategies for locations where physical sensors are not installed.

Abstract: Transportation agencies need to assess ramp metering performance when deploying or expanding a ramp metering system. The evaluation of a ramp metering strategy is primarily centered around examining its impact on freeway traffic mobility. One way these effects can be explored is by comparing traffic states, such as the speed before and after the ramp metering strategy has been altered. Predicting freeway traffic states for the after scenarios following the implementation of a new ramp metering control strategy could offer valuable insights into the potential effectiveness of the target strategy. However, the use of machine learning methods in predicting the freeway traffic state for the after scenarios and evaluating the effectiveness of transportation policies or traffic control strategies such as ramp metering is somewhat limited in the current literature. To bridge the research gap, this study presents a framework for predicting freeway traffic parameters (speed, occupancy, and flow rate) for the after situations when a new ramp metering control strategy is implemented. By learning the association between the spatial-temporal features of traffic states in before and after situations for known freeway segments, the proposed framework can transfer this learning to predict the traffic parameters for new freeway segments. The proposed framework is built upon a transfer learning model. Experimental results show that the proposed framework is feasible for use as an alternative for predicting freeway traffic parameters to proactively evaluate ramp metering performance.

Abstract: In this paper, we investigate transfer learning in partially observable contextual bandits, where agents have limited knowledge from other agents and partial information about hidden confounders. We first convert the problem to identifying or partially identifying causal effects between actions and rewards through optimization problems. To solve these optimization problems, we discretize the original functional constraints of unknown distributions into linear constraints, and sample compatible causal models via sequentially solving linear programmings to obtain causal bounds with the consideration of estimation error. Our sampling algorithms provide desirable convergence results for suitable sampling distributions. We then show how causal bounds can be applied to improving classical bandit algorithms and affect the regrets with respect to the size of action sets and function spaces. Notably, in the task with function approximation which allows us to handle general context distributions, our method improves the order dependence on function space size compared with previous literatures. We formally prove that our causally enhanced algorithms outperform classical bandit algorithms and achieve orders of magnitude faster convergence rates. Finally, we perform simulations that demonstrate the efficiency of our strategy compared to the current state-of-the-art methods. This research has the potential to enhance the performance of contextual bandit agents in real-world applications where data is scarce and costly to obtain.

Abstract: Tabular data represents one of the most prevalent form of data. When it comes to data generation, many approaches would learn a density for the data generation process, but would not necessarily end up with a sampler, even less so being exact with respect to the underlying density. A second issue is on models: while complex modeling based on neural nets thrives in image or text generation (etc.), less is known for powerful generative models on tabular data. A third problem is the visible chasm on tabular data between training algorithms for supervised learning with remarkable properties (e.g. boosting), and a comparative lack of guarantees when it comes to data generation. In this paper, we tackle the three problems, introducing new tree-based generative models convenient for density modeling and tabular data generation that improve on modeling capabilities of recent proposals, and a training algorithm which simplifies the training setting of previous approaches and displays boosting-compliant convergence. This algorithm has the convenient property to rely on a supervised training scheme that can be implemented by a few tweaks to the most popular induction scheme for decision tree induction with two classes. Experiments are provided on missing data imputation and comparing generated data to real data, displaying the quality of the results obtained by our approach, in particular against state of the art.

Abstract: We give a new framework for solving the fundamental problem of low-rank matrix completion, i.e., approximating a rank-$r$ matrix $\mathbf{M} \in \mathbb{R}^{m \times n}$ (where $m \ge n$) from random observations. First, we provide an algorithm which completes $\mathbf{M}$ on $99\%$ of rows and columns under no further assumptions on $\mathbf{M}$ from $\approx mr$ samples and using $\approx mr^2$ time. Then, assuming the row and column spans of $\mathbf{M}$ satisfy additional regularity properties, we show how to boost this partial completion guarantee to a full matrix completion algorithm by aggregating solutions to regression problems involving the observations. In the well-studied setting where $\mathbf{M}$ has incoherent row and column spans, our algorithms complete $\mathbf{M}$ to high precision from $mr^{2+o(1)}$ observations in $mr^{3 + o(1)}$ time (omitting logarithmic factors in problem parameters), improving upon the prior state-of-the-art [JN15] which used $\approx mr^5$ samples and $\approx mr^7$ time. Under an assumption on the row and column spans of $\mathbf{M}$ we introduce (which is satisfied by random subspaces with high probability), our sample complexity improves to an almost information-theoretically optimal $mr^{1 + o(1)}$, and our runtime improves to $mr^{2 + o(1)}$. Our runtimes have the appealing property of matching the best known runtime to verify that a rank-$r$ decomposition $\mathbf{U}\mathbf{V}^\top$ agrees with the sampled observations. We also provide robust variants of our algorithms that, given random observations from $\mathbf{M} + \mathbf{N}$ with $\|\mathbf{N}\|_{F} \le \Delta$, complete $\mathbf{M}$ to Frobenius norm distance $\approx r^{1.5}\Delta$ in the same runtimes as the noiseless setting. Prior noisy matrix completion algorithms [CP10] only guaranteed a distance of $\approx \sqrt{n}\Delta$.

Abstract: Early prediction of remaining useful life (RUL) is crucial for effective battery management across various industries, ranging from household appliances to large-scale applications. Accurate RUL prediction improves the reliability and maintainability of battery technology. However, existing methods have limitations, including assumptions of data from the same sensors or distribution, foreknowledge of the end of life (EOL), and neglect to determine the first prediction cycle (FPC) to identify the start of the unhealthy stage. This paper proposes a novel method for RUL prediction of Lithium-ion batteries. The proposed framework comprises two stages: determining the FPC using a neural network-based model to divide the degradation data into distinct health states and predicting the degradation pattern after the FPC to estimate the remaining useful life as a percentage. Experimental results demonstrate that the proposed method outperforms conventional approaches in terms of RUL prediction. Furthermore, the proposed method shows promise for real-world scenarios, providing improved accuracy and applicability for battery management.

Abstract: We study how to extend the use of the diffusion model to answer the causal question from the observational data under the existence of unmeasured confounders. In Pearl's framework of using a Directed Acyclic Graph (DAG) to capture the causal intervention, a Diffusion-based Causal Model (DCM) was proposed incorporating the diffusion model to answer the causal questions more accurately, assuming that all of the confounders are observed. However, unmeasured confounders in practice exist, which hinders DCM from being applicable. To alleviate this limitation of DCM, we propose an extended model called Backdoor Criterion based DCM (BDCM), whose idea is rooted in the Backdoor criterion to find the variables in DAG to be included in the decoding process of the diffusion model so that we can extend DCM to the case with unmeasured confounders. Synthetic data experiment demonstrates that our proposed model captures the counterfactual distribution more precisely than DCM under the unmeasured confounders.

Abstract: Despite the tremendous advances achieved over the past years by deep learning techniques, the latest risk prediction models for industrial applications still rely on highly handtuned stage-wised statistical learning tools, such as gradient boosting and random forest methods. Different from images or languages, real-world financial data are high-dimensional, sparse, noisy and extremely imbalanced, which makes deep neural network models particularly challenging to train and fragile in practice. In this work, we propose DeRisk, an effective deep learning risk prediction framework for credit risk prediction on real-world financial data. DeRisk is the first deep risk prediction model that outperforms statistical learning approaches deployed in our company's production system. We also perform extensive ablation studies on our method to present the most critical factors for the empirical success of DeRisk.

Abstract: Multi-node communication, which refers to the interaction among multiple devices, has attracted lots of attention in many Internet-of-Things (IoT) scenarios. However, its huge amounts of data flows and inflexibility for task extension have triggered the urgent requirement of communication-efficient distributed data transmission frameworks. In this paper, inspired by the great superiorities on bandwidth reduction and task adaptation of semantic communications, we propose a federated learning-based semantic communication (FLSC) framework for multi-task distributed image transmission with IoT devices. Federated learning enables the design of independent semantic communication link of each user while further improves the semantic extraction and task performance through global aggregation. Each link in FLSC is composed of a hierarchical vision transformer (HVT)-based extractor and a task-adaptive translator for coarse-to-fine semantic extraction and meaning translation according to specific tasks. In order to extend the FLSC into more realistic conditions, we design a channel state information-based multiple-input multiple-output transmission module to combat channel fading and noise. Simulation results show that the coarse semantic information can deal with a range of image-level tasks. Moreover, especially in low signal-to-noise ratio and channel bandwidth ratio regimes, FLSC evidently outperforms the traditional scheme, e.g. about 10 peak signal-to-noise ratio gain in the 3 dB channel condition.

Abstract: Clinically deployed segmentation models are known to fail on data outside of their training distribution. As these models perform well on most cases, it is imperative to detect out-of-distribution (OOD) images at inference to protect against automation bias. This work applies the Mahalanobis distance post hoc to the bottleneck features of a Swin UNETR model that segments the liver on T1-weighted magnetic resonance imaging. By reducing the dimensions of the bottleneck features with principal component analysis, OOD images were detected with high performance and minimal computational load.

Abstract: An explanation method called SurvBeX is proposed to interpret predictions of the machine learning survival black-box models. The main idea behind the method is to use the modified Beran estimator as the surrogate explanation model. Coefficients, incorporated into Beran estimator, can be regarded as values of the feature impacts on the black-box model prediction. Following the well-known LIME method, many points are generated in a local area around an example of interest. For every generated example, the survival function of the black-box model is computed, and the survival function of the surrogate model (the Beran estimator) is constructed as a function of the explanation coefficients. In order to find the explanation coefficients, it is proposed to minimize the mean distance between the survival functions of the black-box model and the Beran estimator produced by the generated examples. Many numerical experiments with synthetic and real survival data demonstrate the SurvBeX efficiency and compare the method with the well-known method SurvLIME. The method is also compared with the method SurvSHAP. The code implementing SurvBeX is available at: https://github.com/DanilaEremenko/SurvBeX

Abstract: One of the most intriguing debates regarding a novel task is the development of search engines and recommendation-based systems in the music industry. Studies have shown a drastic depression in the search engine fields, due to concerning factors such as speed, accuracy and the format of data given for querying. Often people face difficulty in searching for a song solely based on the title, hence a solution is proposed to complete a search analysis through a single query input and is matched with the lyrics of the songs present in the database. Hence it is essential to incorporate cutting-edge technology tools for developing a user-friendly search engine. Jina AI is an MLOps framework for building neural search engines that are utilized, in order for the user to obtain accurate results. Jina AI effectively helps to maintain and enhance the quality of performance for the search engine for the query given. An effective search engine and a recommendation system for the music industry, built with JinaAI.

Abstract: Offline reinforcement learning (RL) methods strike a balance between exploration and exploitation by conservative value estimation -- penalizing values of unseen states and actions. Model-free methods penalize values at all unseen actions, while model-based methods are able to further exploit unseen states via model rollouts. However, such methods are handicapped in their ability to find unseen states far away from the available offline data due to two factors -- (a) very short rollout horizons in models due to cascading model errors, and (b) model rollouts originating solely from states observed in offline data. We relax the second assumption and present a novel unseen state augmentation strategy to allow exploitation of unseen states where the learned model and value estimates generalize. Our strategy finds unseen states by value-informed perturbations of seen states followed by filtering out states with epistemic uncertainty estimates too high (high error) or too low (too similar to seen data). We observe improved performance in several offline RL tasks and find that our augmentation strategy consistently leads to overall lower average dataset Q-value estimates i.e. more conservative Q-value estimates than a baseline.

Abstract: Understanding a student's problem-solving strategy can have a significant impact on effective math learning using Intelligent Tutoring Systems (ITSs) and Adaptive Instructional Systems (AISs). For instance, the ITS/AIS can better personalize itself to correct specific misconceptions that are indicated by incorrect strategies, specific problems can be designed to improve strategies and frustration can be minimized by adapting to a student's natural way of thinking rather than trying to fit a standard strategy for all. While it may be possible for human experts to identify strategies manually in classroom settings with sufficient student interaction, it is not possible to scale this up to big data. Therefore, we leverage advances in Machine Learning and AI methods to perform scalable strategy prediction that is also fair to students at all skill levels. Specifically, we develop an embedding called MVec where we learn a representation based on the mastery of students. We then cluster these embeddings with a non-parametric clustering method where we progressively learn clusters such that we group together instances that have approximately symmetrical strategies. The strategy prediction model is trained on instances sampled from these clusters. This ensures that we train the model over diverse strategies and also that strategies from a particular group do not bias the DNN model, thus allowing it to optimize its parameters over all groups. Using real world large-scale student interaction datasets from MATHia, we implement our approach using transformers and Node2Vec for learning the mastery embeddings and LSTMs for predicting strategies. We show that our approach can scale up to achieve high accuracy by training on a small sample of a large dataset and also has predictive equality, i.e., it can predict strategies equally well for learners at diverse skill levels.

Abstract: This paper presents the design and implementation of FLIPS, a middleware system to manage data and participant heterogeneity in federated learning (FL) training workloads. In particular, we examine the benefits of label distribution clustering on participant selection in federated learning. FLIPS clusters parties involved in an FL training job based on the label distribution of their data apriori, and during FL training, ensures that each cluster is equitably represented in the participants selected. FLIPS can support the most common FL algorithms, including FedAvg, FedProx, FedDyn, FedOpt and FedYogi. To manage platform heterogeneity and dynamic resource availability, FLIPS incorporates a straggler management mechanism to handle changing capacities in distributed, smart community applications. Privacy of label distributions, clustering and participant selection is ensured through a trusted execution environment (TEE). Our comprehensive empirical evaluation compares FLIPS with random participant selection, as well as two other "smart" selection mechanisms - Oort and gradient clustering using two real-world datasets, two different non-IID distributions and three common FL algorithms (FedYogi, FedProx and FedAvg). We demonstrate that FLIPS significantly improves convergence, achieving higher accuracy by 17 - 20 % with 20 - 60 % lower communication costs, and these benefits endure in the presence of straggler participants.

Abstract: In this paper, we investigate properties and limitations of invariance learned by neural networks from the data compared to the genuine invariance achieved through invariant weight-tying. To do so, we adopt a group theoretical perspective and analyze invariance learning in neural networks without weight-tying constraints. We demonstrate that even when a network learns to correctly classify samples on a group orbit, the underlying decision-making in such a model does not attain genuine invariance. Instead, learned invariance is strongly conditioned on the input data, rendering it unreliable if the input distribution shifts. We next demonstrate how to guide invariance learning toward genuine invariance by regularizing the invariance of a model at the training. To this end, we propose several metrics to quantify learned invariance: (i) predictive distribution invariance, (ii) logit invariance, and (iii) saliency invariance similarity. We show that the invariance learned with the invariance error regularization closely reassembles the genuine invariance of weight-tying models and reliably holds even under a severe input distribution shift. Closer analysis of the learned invariance also reveals the spectral decay phenomenon, when a network chooses to achieve the invariance to a specific transformation group by reducing the sensitivity to any input perturbation.

Abstract: Nonlinear materials are often difficult to model with classical state model theory because they have a complex and sometimes inaccurate physical and mathematical description or we simply do not know how to describe such materials in terms of relations between external and internal variables. In many disciplines, Neural Network methods have arisen as powerful tools to identify very complex and non-linear correlations. In this work, we use the very recently developed concept of Physically Guided Neural Networks with Internal Variables (PGNNIV) to discover constitutive laws using a model-free approach and training solely with measured force-displacement data. PGNNIVs make a particular use of the physics of the problem to enforce constraints on specific hidden layers and are able to make predictions without internal variable data. We demonstrate that PGNNIVs are capable of predicting both internal and external variables under unseen load scenarios, regardless of the nature of the material considered (linear, with hardening or softening behavior and hyperelastic), unravelling the constitutive law of the material hence explaining its nature altogether, placing the method in what is known as eXplainable Artificial Intelligence (XAI).

Abstract: Monoclonal antibodies (mAbs) have emerged as indispensable assets in medicine, and are currently at the forefront of biopharmaceutical product development. However, the growing market demand and the substantial doses required for mAb clinical treatments necessitate significant progress in its large-scale production. Most of the processes for industrial mAb production rely on batch operations, which result in significant downtime. The shift towards a fully continuous and integrated manufacturing process holds the potential to boost product yield and quality, while eliminating the extra expenses associated with storing intermediate products. The integrated continuous mAb production process can be divided into the upstream and downstream processes. One crucial aspect that ensures the continuity of the integrated process is the switching of the capture columns, which are typically chromatography columns operated in a fed-batch manner downstream. Due to the discrete nature of the switching operation, advanced process control algorithms such as economic MPC (EMPC) are computationally difficult to implement. This is because an integer nonlinear program (INLP) needs to be solved online at each sampling time. This paper introduces two computationally-efficient approaches for EMPC implementation, namely, a sigmoid function approximation approach and a rectified linear unit (ReLU) approximation approach. It also explores the application of deep reinforcement learning (DRL). These three methods are compared to the traditional switching approach which is based on a 1% product breakthrough rule and which involves no optimization.

Abstract: Recently, multiple data-driven models based on machine learning for weather forecasting have emerged. These models are highly competitive in terms of accuracy compared to traditional numerical weather prediction (NWP) systems. In particular, the Pangu-Weather model, which is open source for non-commercial use, has been validated for its forecasting performance by the European Centre for Medium-Range Weather Forecasts (ECMWF) and has recently been published in the journal "Nature". In this paper, we evaluate the compatibility of the Pangu-Weather model with several commonly used NWP operational analyses through case studies. The results indicate that the Pangu-Weather model is compatible with different operational analyses from various NWP systems as the model initial conditions, and it exhibits a relatively stable forecasting capability. Furthermore, we have verified that improving the quality of global or local initial conditions significantly contributes to enhancing the forecasting performance of the Pangu-Weather model.

Abstract: In this work, we introduce GraPhSyM, a Graph Attention Network (GATv2) model for fast and accurate estimation of post-physical synthesis circuit delay and area metrics from pre-physical synthesis circuit netlists. Once trained, GraPhSyM provides accurate visibility of final design metrics to early EDA stages, such as logic synthesis, without running the slow physical synthesis flow, enabling global co-optimization across stages. Additionally, the swift and precise feedback provided by GraPhSym is instrumental for machine-learning-based EDA optimization frameworks. Given a gate-level netlist of a circuit represented as a graph, GraPhSyM utilizes graph structure, connectivity, and electrical property features to predict the impact of physical synthesis transformations such as buffer insertion and gate sizing. When trained on a dataset of 6000 prefix adder designs synthesized at an aggressive delay target, GraPhSyM can accurately predict the post-synthesis delay (98.3%) and area (96.1%) metrics of unseen adders with a fast 0.22s inference time. Furthermore, we illustrate the compositionality of GraPhSyM by employing the model trained on a fixed delay target to accurately anticipate post-synthesis metrics at a variety of unseen delay targets. Lastly, we report promising generalization capabilities of the GraPhSyM model when it is evaluated on circuits different from the adders it was exclusively trained on. The results show the potential for GraPhSyM to serve as a powerful tool for advanced optimization techniques and as an oracle for EDA machine learning frameworks.

Abstract: Federated learning (FL) addresses data privacy concerns by enabling collaborative training of AI models across distributed data owners. Wide adoption of FL faces the fundamental challenges of data heterogeneity and the large scale of data owners involved. In this paper, we investigate the prospect of Transformer-based FL models for achieving generalization and personalization in this setting. We conduct extensive comparative experiments involving FL with Transformers, ResNet, and personalized ResNet-based FL approaches under various scenarios. These experiments consider varying numbers of data owners to demonstrate Transformers' advantages over deep neural networks in large-scale heterogeneous FL tasks. In addition, we analyze the superior performance of Transformers by comparing the Centered Kernel Alignment (CKA) representation similarity across different layers and FL models to gain insight into the reasons behind their promising capabilities.

Abstract: Deep learning has emerged as an effective solution for addressing the challenges of short-term voltage stability assessment (STVSA) in power systems. However, existing deep learning-based STVSA approaches face limitations in adapting to topological changes, sample labeling, and handling small datasets. To overcome these challenges, this paper proposes a novel phasor measurement unit (PMU) measurements-based STVSA method by using deep transfer learning. The method leverages the real-time dynamic information captured by PMUs to create an initial dataset. It employs temporal ensembling for sample labeling and utilizes least squares generative adversarial networks (LSGAN) for data augmentation, enabling effective deep learning on small-scale datasets. Additionally, the method enhances adaptability to topological changes by exploring connections between different faults. Experimental results on the IEEE 39-bus test system demonstrate that the proposed method improves model evaluation accuracy by approximately 20% through transfer learning, exhibiting strong adaptability to topological changes. Leveraging the self-attention mechanism of the Transformer model, this approach offers significant advantages over shallow learning methods and other deep learning-based approaches.

Abstract: The vulnerability to adversarial perturbations is a major flaw of Deep Neural Networks (DNNs) that raises question about their reliability when in real-world scenarios. On the other hand, human perception, which DNNs are supposed to emulate, is highly robust to such perturbations, indicating that there may be certain features of the human perception that make it robust but are not represented in the current class of DNNs. One such feature is that the activity of biological neurons is correlated and the structure of this correlation tends to be rather rigid over long spans of times, even if it hampers performance and learning. We hypothesize that integrating such constraints on the activations of a DNN would improve its adversarial robustness, and, to test this hypothesis, we have developed the Self-Consistent Activation (SCA) layer, which comprises of neurons whose activations are consistent with each other, as they conform to a fixed, but learned, covariability pattern. When evaluated on image and sound recognition tasks, the models with a SCA layer achieved high accuracy, and exhibited significantly greater robustness than multi-layer perceptron models to state-of-the-art Auto-PGD adversarial attacks \textit{without being trained on adversarially perturbed data

Abstract: Preliminary trajectory design is a global search problem that seeks multiple qualitatively different solutions to a trajectory optimization problem. Due to its high dimensionality and non-convexity, and the frequent adjustment of problem parameters, the global search becomes computationally demanding. In this paper, we exploit the clustering structure in the solutions and propose an amortized global search (AmorGS) framework. We use deep generative models to predict trajectory solutions that share similar structures with previously solved problems, which accelerates the global search for unseen parameter values. Our method is evaluated using De Jong's 5th function and a low-thrust circular restricted three-body problem.