The applicability domain refers to the range of data for which the prediction of the predictive model is expected to be reliable and accurate and using a model outside its applicability domain can lead to incorrect results. The ability to define the regions in data space where a predictive model can be safely used is a necessary condition for having safer and more reliable predictions to assure the reliability of new predictions. However, defining the applicability domain of a model is a challenging problem, as there is no clear and universal definition or metric for it. This work aims to make the applicability domain more quantifiable and pragmatic. Eight applicability domain detection techniques were applied to seven regression models, trained on five different datasets, and their performance was benchmarked using a validation framework. We also propose a novel approach based on non-deterministic Bayesian neural networks to define the applicability domain of the model. Our method exhibited superior accuracy in defining the Applicability Domain compared to previous methods, highlighting its potential in this regard.

This paper introduces an extendable modular system that compiles a range of music feature extraction models to aid music information retrieval research. The features include musical elements like key, downbeats, and genre, as well as audio characteristics like instrument recognition, vocals/instrumental classification, and vocals gender detection. The integrated models are state-of-the-art or latest open-source. The features can be extracted as latent or post-processed labels, enabling integration into music applications such as generative music, recommendation, and playlist generation. The modular design allows easy integration of newly developed systems, making it a good benchmarking and comparison tool. This versatile toolkit supports the research community in developing innovative solutions by providing concrete musical features.

Otto's (2001) Wasserstein gradient flow of the exclusive KL divergence functional provides a powerful and mathematically principled perspective for analyzing learning and inference algorithms. In contrast, algorithms for the inclusive KL inference, i.e., minimizing $ \mathrm{KL}(\pi \| \mu) $ with respect to $ \mu $ for some target $ \pi $, are rarely analyzed using tools from mathematical analysis. This paper shows that a general-purpose approximate inclusive KL inference paradigm can be constructed using the theory of gradient flows derived from PDE analysis. We uncover that several existing learning algorithms can be viewed as particular realizations of the inclusive KL inference paradigm. For example, existing sampling algorithms such as Arbel et al. (2019) and Korba et al. (2021) can be viewed in a unified manner as inclusive-KL inference with approximate gradient estimators. Finally, we provide the theoretical foundation for the Wasserstein-Fisher-Rao gradient flows for minimizing the inclusive KL divergence.

The integration of AI into modern critical infrastructure systems, such as healthcare, has introduced new vulnerabilities that can significantly impact workflow, efficiency, and safety. Additionally, the increased connectivity has made traditional human-driven penetration testing insufficient for assessing risks and developing remediation strategies. Consequently, there is a pressing need for a distributed, adaptive, and efficient automated penetration testing framework that not only identifies vulnerabilities but also provides countermeasures to enhance security posture. This work presents ADAPT, a game-theoretic and neuro-symbolic framework for automated distributed adaptive penetration testing, specifically designed to address the unique cybersecurity challenges of AI-enabled healthcare infrastructure networks. We use a healthcare system case study to illustrate the methodologies within ADAPT. The proposed solution enables a learning-based risk assessment. Numerical experiments are used to demonstrate effective countermeasures against various tactical techniques employed by adversarial AI.

Musical instrument classification, a key area in Music Information Retrieval, has gained considerable interest due to its applications in education, digital music production, and consumer media. Recent advances in machine learning, specifically deep learning, have enhanced the capability to identify and classify musical instruments from audio signals. This study applies various machine learning methods, including Naive Bayes, Support Vector Machines, Random Forests, Boosting techniques like AdaBoost and XGBoost, as well as deep learning models such as Convolutional Neural Networks and Artificial Neural Networks. The effectiveness of these methods is evaluated on the NSynth dataset, a large repository of annotated musical sounds. By comparing these approaches, the analysis aims to showcase the advantages and limitations of each method, providing guidance for developing more accurate and efficient classification systems. Additionally, hybrid model testing and discussion are included. This research aims to support further studies in instrument classification by proposing new approaches and future research directions.

The ability to conduct interventions plays a pivotal role in learning causal relationships among variables, thus facilitating applications across diverse scientific disciplines such as genomics, economics, and machine learning. However, in many instances within these applications, the process of generating interventional data is subject to noise: rather than data being sampled directly from the intended interventional distribution, interventions often yield data sampled from a blend of both intended and unintended interventional distributions. We consider the fundamental challenge of disentangling mixed interventional and observational data within linear Structural Equation Models (SEMs) with Gaussian additive noise without the knowledge of the true causal graph. We demonstrate that conducting interventions, whether do or soft, yields distributions with sufficient diversity and properties conducive to efficiently recovering each component within the mixture. Furthermore, we establish that the sample complexity required to disentangle mixed data inversely correlates with the extent of change induced by an intervention in the equations governing the affected variable values. As a result, the causal graph can be identified up to its interventional Markov Equivalence Class, similar to scenarios where no noise influences the generation of interventional data. We further support our theoretical findings by conducting simulations wherein we perform causal discovery from such mixed data.

Our proposed framework attempts to break the trade-off between performance and explainability by introducing an explainable-by-design convolutional neural network (CNN) based on the lateral inhibition mechanism. The ExplaiNet model consists of the predictor, that is a high-accuracy CNN with residual or dense skip connections, and the explainer probabilistic graph that expresses the spatial interactions of the network neurons. The value on each graph node is a local discrete feature (LDF) vector, a patch descriptor that represents the indices of antagonistic neurons ordered by the strength of their activations, which are learned with gradient descent. Using LDFs as sequences we can increase the conciseness of explanations by repurposing EXTREME, an EM-based sequence motif discovery method that is typically used in molecular biology. Having a discrete feature motif matrix for each one of intermediate image representations, instead of a continuous activation tensor, allows us to leverage the inherent explainability of Bayesian networks. By collecting observations and directly calculating probabilities, we can explain causal relationships between motifs of adjacent levels and attribute the model's output to global motifs. Moreover, experiments on various tiny image benchmark datasets confirm that our predictor ensures the same level of performance as the baseline architecture for a given count of parameters and/or layers. Our novel method shows promise to exceed this performance while providing an additional stream of explanations. In the solved MNIST classification task, it reaches a comparable to the state-of-the-art performance for single models, using standard training setup and 0.75 million parameters.

Motivated by the surge of interest in Koopman operator theory, we propose a machine-learning alternative based on a functional Bayesian perspective for operator-theoretic modeling of unknown, data-driven, nonlinear dynamical systems. This formulation is directly done in an infinite-dimensional space of linear operators or Hilbert space with universal approximation property. The theory of reproducing kernel Hilbert space (RKHS) allows the lifting of nonlinear dynamics to a potentially infinite-dimensional space via linear embeddings, where a general nonlinear function is represented as a set of linear functions or operators in the functional space. This allows us to apply classical linear Bayesian methods such as the Kalman filter directly in the Hilbert space, yielding nonlinear solutions in the original input space. This kernel perspective on the Koopman operator offers two compelling advantages. First, the Hilbert space can be constructed deterministically, agnostic to the nonlinear dynamics. The Gaussian kernel is universal, approximating uniformly an arbitrary continuous target function over any compact domain. Second, Bayesian filter is an adaptive, linear minimum-variance algorithm, allowing the system to update the Koopman operator and continuously track the changes across an extended period of time, ideally suited for modern data-driven applications such as real-time machine learning using streaming data. In this paper, we present several practical implementations to obtain a finite-dimensional approximation of the functional Bayesian filter (FBF). Due to the rapid decay of the Gaussian kernel, excellent approximation is obtained with a small dimension. We demonstrate that this practical approach can obtain accurate results and outperform finite-dimensional Koopman decomposition.

In real-world applications, the distribution of the data, and our goals, evolve over time. The prevailing theoretical framework for studying machine learning, namely probably approximately correct (PAC) learning, largely ignores time. As a consequence, existing strategies to address the dynamic nature of data and goals exhibit poor real-world performance. This paper develops a theoretical framework called "Prospective Learning" that is tailored for situations when the optimal hypothesis changes over time. In PAC learning, empirical risk minimization (ERM) is known to be consistent. We develop a learner called Prospective ERM, which returns a sequence of predictors that make predictions on future data. We prove that the risk of prospective ERM converges to the Bayes risk under certain assumptions on the stochastic process generating the data. Prospective ERM, roughly speaking, incorporates time as an input in addition to the data. We show that standard ERM as done in PAC learning, without incorporating time, can result in failure to learn when distributions are dynamic. Numerical experiments illustrate that prospective ERM can learn synthetic and visual recognition problems constructed from MNIST and CIFAR-10.

Model Compression has drawn much attention within the deep learning community recently. Compressing a dense neural network offers many advantages including lower computation cost, deployability to devices of limited storage and memories, and resistance to adversarial attacks. This may be achieved via weight pruning or fully discarding certain input features. Here we demonstrate a novel strategy to emulate principles of Bayesian model selection in a deep learning setup. Given a fully connected Bayesian neural network with spike-and-slab priors trained via a variational algorithm, we obtain the posterior inclusion probability for every node that typically gets lost. We employ these probabilities for pruning and feature selection on a host of simulated and real-world benchmark data and find evidence of better generalizability of the pruned model in all our experiments.