In this article we prove that estimator stability is enough to show that leave-one-out cross validation is a sound procedure, by providing concentration bounds in a general framework. In particular, we provide concentration bounds beyond Lipschitz continuity assumptions on the loss or on the estimator. We obtain our results by relying on random variables with distribution satisfying the logarithmic Sobolev inequality, providing us a relatively rich class of distributions. We illustrate our method by considering several interesting examples, including linear regression, kernel density estimation, and stabilized/truncated estimators such as stabilized kernel regression. Mathematics Subject Classifications (2020): 62R07, 62G05, 60F15 Keywords: Leave-one-out cross validation, concentration inequalities, logarithmic Sobolev inequality, sub-Gaussian random variables 1. Introduction It is customary in many statistical and machine learning methods to use train-validation, where the data is split into a training set and a validation set. Then the training set is used for estimating (training) the model, while the validation set is used to measure the performance of the fitted model.

Software has eaten the world with many of the necessities and quality of life services people use requiring software. Therefore, tools that improve the software development experience can have a significant impact on the world such as generating code and test cases, detecting bugs, question and answering, etc. The success of Deep Learning (DL) over the past decade has shown huge advancements in automation across many domains, including Software Development processes. One of the main reasons behind this success is the availability of large datasets such as open-source code available through GitHub or image datasets of mobile Graphical User Interfaces (GUIs) with RICO [112] and ReDRAW [267] to be trained on. Therefore, the central research question my dissertation explores is: In what ways can the software development process be improved through leveraging DL techniques on the vast amounts of unstructured software engineering artifacts? We coin the approaches that leverage DL to automate or augment various software development task as Intelligent Software Tools.

Automated event detection has emerged as one of the fundamental practices to monitor the behavior of technical systems by means of sensor data. In the automotive industry, these methods are in high demand for tracing events in time series data. For assessing the active vehicle safety systems, a diverse range of driving scenarios is conducted. These scenarios involve the recording of the vehicle's behavior using external sensors, enabling the evaluation of operational performance. In such setting, automated detection methods not only accelerate but also standardize and objectify the evaluation by avoiding subjective, human-based appraisals in the data inspection. This work proposes a novel event detection method that allows to identify frequency-based events in time series data. To this aim, the time series data is mapped to representations in the time-frequency domain, known as scalograms. After filtering scalograms to enhance relevant parts of the signal, an object detection model is trained to detect the desired event objects in the scalograms. For the analysis of unseen time series data, events can be detected in their scalograms with the trained object detection model and are thereafter mapped back to the time series data to mark the corresponding time interval. The algorithm, evaluated on unseen datasets, achieves a precision rate of 0.97 in event detection, providing sharp time interval boundaries whose accurate indication by human visual inspection is challenging. Incorporating this method into the vehicle development process enhances the accuracy and reliability of event detection, which holds major importance for rapid testing analysis.

The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal off-target interactions, and suitable pharmacokinetic properties. Inspired by prior work that uses active learning to accelerate the identification of strong binders, we implement multi-objective Bayesian optimization to reduce the computational cost of multi-property virtual screening and apply it to the identification of ligands predicted to be selective based on docking scores to on- and off-targets. We demonstrate the superiority of Pareto optimization over scalarization across three case studies. Further, we use the developed optimization tool to search a virtual library of over 4M molecules for those predicted to be selective dual inhibitors of EGFR and IGF1R, acquiring 100% of the molecules that form the library's Pareto front after exploring only 8% of the library. This workflow and associated open source software can reduce the screening burden of molecular design projects and is complementary to research aiming to improve the accuracy of binding predictions and other molecular properties.

Abstractive text summarization has garnered increased interest as of late, in part due to the proliferation of large language models (LLMs). One of the most pressing problems related to generation of abstractive summaries is the need to reduce "hallucinations," information that was not included in the document being summarized, and which may be wholly incorrect. Due to this need, a wide array of metrics estimating consistency with the text being summarized have been proposed. We examine in particular a suite of unsupervised metrics for summary consistency, and measure their correlations with each other and with human evaluation scores in the wiki_bio_gpt3_hallucination dataset. We then compare these evaluations to models made from a simple linear ensemble of these metrics. We find that LLM-based methods outperform other unsupervised metrics for hallucination detection. We also find that ensemble methods can improve these scores even further, provided that the metrics in the ensemble have sufficiently similar and uncorrelated error rates. Finally, we present an ensemble method for LLM-based evaluations that we show improves over this previous SOTA.

Both accuracy and timeliness are key factors in detecting fake news on social media. However, most existing methods encounter an accuracy-timeliness dilemma: Content-only methods guarantee timeliness but perform moderately because of limited available information, while social context-based ones generally perform better but inevitably lead to latency because of social context accumulation needs. To break such a dilemma, a feasible but not well-studied solution is to leverage social contexts (e.g., comments) from historical news for training a detection model and apply it to newly emerging news without social contexts. This requires the model to (1) sufficiently learn helpful knowledge from social contexts, and (2) be well compatible with situations that social contexts are available or not. To achieve this goal, we propose to absorb and parameterize useful knowledge from comments in historical news and then inject it into a content-only detection model. Specifically, we design the Comments Assisted Fake News Detection method (CAS-FEND), which transfers useful knowledge from a comments-aware teacher model to a content-only student model during training. The student model is further used to detect newly emerging fake news. Experiments show that the CAS-FEND student model outperforms all content-only methods and even those with 1/4 comments as inputs, demonstrating its superiority for early detection.

This review provides a brief overview of machine learning in physics, covering the main concepts of supervised, unsupervised, and reinforcement learning, as well as more specialized topics such as causal inference, symbolic regression, and deep learning. We present some of the principal applications of machine learning in physics and discuss the associated challenges and perspectives. Ernest Rutherford once declared: "if your experiment Also, generative modelling offers a way to discern the needs statistics, you ought to have done a better experiment" most credible theory from various explanations for observational [1]. His remark reflects his belief in the significance data. This is achieved solely through the data, of well-controlled experiments and the need for experimental without any predetermined understanding of the potential designs that minimize uncertainties and sources of physical mechanisms operating within the studied system errors. However, while Rutherford's statement may have [18]. Therefore, the possibilities for using ML algorithms merit in his time, it no longer applies in the modern scientific in physics range from experiments to theoretical landscape.

Graph-level representation learning is important in a wide range of applications. However, existing graph-level models are generally built on i.i.d. assumption for both training and testing graphs, which is not realistic in an open world, where models can encounter out-of-distribution (OOD) testing graphs that are from different distributions unknown during training. A trustworthy model should not only produce accurate predictions for in-distribution (ID) data, but also detect OOD graphs to avoid unreliable prediction. In this paper, we present SGOOD, a novel graph-level OOD detection framework. We find that substructure differences commonly exist between ID and OOD graphs. Hence, SGOOD explicitly utilizes substructures to learn powerful representations to achieve superior performance. Specifically, we build a super graph of substructures for every graph, and design a two-level graph encoding pipeline that works on both original graphs and super graphs to obtain substructure-enhanced graph representations. To further distinguish ID and OOD graphs, we develop three graph augmentation techniques that preserve substructures and increase expressiveness. Extensive experiments against 10 competitors on numerous graph datasets demonstrate the superiority of SGOOD, often surpassing existing methods by a significant margin. The code is available at https://anonymous.4open.science/r/SGOOD-0958.

Training a machine learning model with data following a meaningful order, i.e., from easy to hard, has been proven to be effective in accelerating the training process and achieving better model performance. The key enabling technique is curriculum learning (CL), which has seen great success and has been deployed in areas like image and text classification. Yet, how CL affects the privacy of machine learning is unclear. Given that CL changes the way a model memorizes the training data, its influence on data privacy needs to be thoroughly evaluated. To fill this knowledge gap, we perform the first study and leverage membership inference attack (MIA) and attribute inference attack (AIA) as two vectors to quantify the privacy leakage caused by CL. Our evaluation of nine real-world datasets with attack methods (NN-based, metric-based, label-only MIA, and NN-based AIA) revealed new insights about CL. First, MIA becomes slightly more effective when CL is applied, but the impact is much more prominent to a subset of training samples ranked as difficult. Second, a model trained under CL is less vulnerable under AIA, compared to MIA. Third, the existing defense techniques like DP-SGD, MemGuard, and MixupMMD are still effective under CL, though DP-SGD has a significant impact on target model accuracy. Finally, based on our insights into CL, we propose a new MIA, termed Diff-Cali, which exploits the difficulty scores for result calibration and is demonstrated to be effective against all CL methods and the normal training method. With this study, we hope to draw the community's attention to the unintended privacy risks of emerging machine-learning techniques and develop new attack benchmarks and defense solutions.

Recently, SyncMap pioneered an approach to learn complex structures from sequences as well as adapt to any changes in underlying structures. This is achieved by using only nonlinear dynamical equations inspired by neuron group behaviors, i.e., without loss functions. Here we propose Symmetrical SyncMap that goes beyond the original work to show how to create dynamical equations and attractor-repeller points which are stable over the long run, even dealing with imbalanced continual general chunking problems (CGCPs). The main idea is to apply equal updates from negative and positive feedback loops by symmetrical activation. We then introduce the concept of memory window to allow for more positive updates. Our algorithm surpasses or ties other unsupervised state-of-the-art baselines in all 12 imbalanced CGCPs with various difficulties, including dynamically changing ones. To verify its performance in real-world scenarios, we conduct experiments on several well-studied structure learning problems. The proposed method surpasses substantially other methods in 3 out of 4 scenarios, suggesting that symmetrical activation plays a critical role in uncovering topological structures and even hierarchies encoded in temporal data.