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For safety and robustness of AI systems, we introduce topological parallax as a theoretical and computational tool that compares a trained model to a reference dataset to determine whether they have similar multiscale geometric structure. Our proofs and examples show that this geometric similarity between dataset and model is essential to trustworthy interpolation and perturbation, and we conjecture that this new concept will add value to the current debate regarding the unclear relationship between overfitting and generalization in applications of deep-learning. In typical DNN applications, an explicit geometric description of the model is impossible, but parallax can estimate topological features (components, cycles, voids, etc.) in the model by examining the effect on the Rips complex of geodesic distortions using the reference dataset. Thus, parallax indicates whether the model shares similar multiscale geometric features with the dataset. Parallax presents theoretically via topological data analysis [TDA] as a bi-filtered persistence module, and the key properties of this module are stable under perturbation of the reference dataset.

Deep learning (DL) is characterised by its dynamic nature, with new deep neural network (DNN) architectures and approaches emerging every few years, driving the field's advancement. At the same time, the ever-increasing use of mobile devices (MDs) has resulted in a surge of DNN-based mobile applications. Although traditional architectures, like CNNs and RNNs, have been successfully integrated into MDs, this is not the case for Transformers, a relatively new model family that has achieved new levels of accuracy across AI tasks, but poses significant computational challenges. In this work, we aim to make steps towards bridging this gap by examining the current state of Transformers' on-device execution. To this end, we construct a benchmark of representative models and thoroughly evaluate their performance across MDs with different computational capabilities. Our experimental results show that Transformers are not accelerator-friendly and indicate the need for software and hardware optimisations to achieve efficient deployment.

First Order Bayesian Optimization (FOBO) is a sample efficient sequential approach to find the global maxima of an expensive-to-evaluate black-box objective function by suitably querying for the function and its gradient evaluations. Such methods assume Gaussian process (GP) models for both, the function and its gradient, and use them to construct an acquisition function that identifies the next query point. In this paper, we propose a class of practical FOBO algorithms that efficiently utilizes the information from the gradient GP to identify potential query points with zero gradients. We construct a multi-level acquisition function where in the first step, we optimize a lower level acquisition function with multiple restarts to identify potential query points with zero gradient value. We then use the upper level acquisition function to rank these query points based on their function values to potentially identify the global maxima. As a final step, the potential point of maxima is chosen as the actual query point. We validate the performance of our proposed algorithms on several test functions and show that our algorithms outperform state-of-the-art FOBO algorithms. We also illustrate the application of our algorithms in finding optimal set of hyper-parameters in machine learning and in learning the optimal policy in reinforcement learning tasks.

Collective Adaptive Systems often consist of many heterogeneous components typically organised in groups. These entities interact with each other by adapting their behaviour to pursue individual or collective goals. In these systems, the distribution of these entities determines a space that can be either physical or logical. The former is defined in terms of a physical relation among components. The latter depends on logical relations, such as being part of the same group. In this context, specification and verification of spatial properties play a fundamental role in supporting the design of systems and predicting their behaviour. For this reason, different tools and techniques have been proposed to specify and verify the properties of space, mainly described as graphs. Therefore, the approaches generally use model spatial relations to describe a form of proximity among pairs of entities. Unfortunately, these graph-based models do not permit considering relations among more than two entities that may arise when one is interested in describing aspects of space by involving interactions among groups of entities. In this work, we propose a spatial logic interpreted on simplicial complexes. These are topological objects, able to represent surfaces and volumes efficiently that generalise graphs with higher-order edges. We discuss how the satisfaction of logical formulas can be verified by a correct and complete model checking algorithm, which is linear to the dimension of the simplicial complex and logical formula. The expressiveness of the proposed logic is studied in terms of the spatial variants of classical bisimulation and branching bisimulation relations defined over simplicial complexes.

We examine the problem of variance components testing in general mixed effects models using the likelihood ratio test. We account for the presence of nuisance parameters, i.e. the fact that some untested variances might also be equal to zero. Two main issues arise in this context leading to a non regular setting. First, under the null hypothesis the true parameter value lies on the boundary of the parameter space. Moreover, due to the presence of nuisance parameters the exact location of these boundary points is not known, which prevents from using classical asymptotic theory of maximum likelihood estimation. Then, in the specific context of nonlinear mixed-effects models, the Fisher information matrix is singular at the true parameter value. We address these two points by proposing a shrinked parametric bootstrap procedure, which is straightforward to apply even for nonlinear models. We show that the procedure is consistent, solving both the boundary and the singularity issues, and we provide a verifiable criterion for the applicability of our theoretical results. We show through a simulation study that, compared to the asymptotic approach, our procedure has a better small sample performance and is more robust to the presence of nuisance parameters. A real data application is also provided.

Supervised machine learning (ML) and deep learning (DL) algorithms excel at predictive tasks, but it is commonly assumed that they often do so by exploiting non-causal correlations, which may limit both interpretability and generalizability. Here, we show that this trade-off between explanation and prediction is not as deep and fundamental as expected. Whereas ML and DL algorithms will indeed tend to use non-causal features for prediction when fed indiscriminately with all data, it is possible to constrain the learning process of any ML and DL algorithm by selecting features according to Pearl's backdoor adjustment criterion. In such a situation, some algorithms, in particular deep neural networks, can provide near unbiased effect estimates under feature collinearity. Remaining biases are explained by the specific algorithmic structures as well as hyperparameter choice. Consequently, optimal hyperparameter settings are different when tuned for prediction or inference, confirming the general expectation of a trade-off between prediction and explanation. However, the effect of this trade-off is small compared to the effect of a causally constrained feature selection. Thus, once the causal relationship between the features is accounted for, the difference between prediction and explanation may be much smaller than commonly assumed. We also show that such causally constrained models generalize better to new data with altered collinearity structures, suggesting generalization failure may often be due to a lack of causal learning. Our results not only provide a perspective for using ML for inference of (causal) effects but also help to improve the generalizability of fitted ML and DL models to new data.

How can we tell whether two neural networks are utilizing the same internal processes for a particular computation? This question is pertinent for multiple subfields of both neuroscience and machine learning, including neuroAI, mechanistic interpretability, and brain-machine interfaces. Standard approaches for comparing neural networks focus on the spatial geometry of latent states. Yet in recurrent networks, computations are implemented at the level of neural dynamics, which do not have a simple one-to-one mapping with geometry. To bridge this gap, we introduce a novel similarity metric that compares two systems at the level of their dynamics. Our method incorporates two components: Using recent advances in data-driven dynamical systems theory, we learn a high-dimensional linear system that accurately captures core features of the original nonlinear dynamics. Next, we compare these linear approximations via a novel extension of Procrustes Analysis that accounts for how vector fields change under orthogonal transformation. Via four case studies, we demonstrate that our method effectively identifies and distinguishes dynamic structure in recurrent neural networks (RNNs), whereas geometric methods fall short. We additionally show that our method can distinguish learning rules in an unsupervised manner. Our method therefore opens the door to novel data-driven analyses of the temporal structure of neural computation, and to more rigorous testing of RNNs as models of the brain.

The generalization mystery in deep learning is the following: Why do over-parameterized neural networks trained with gradient descent (GD) generalize well on real datasets even though they are capable of fitting random datasets of comparable size? Furthermore, from among all solutions that fit the training data, how does GD find one that generalizes well (when such a well-generalizing solution exists)? We argue that the answer to both questions lies in the interaction of the gradients of different examples during training. Intuitively, if the per-example gradients are well-aligned, that is, if they are coherent, then one may expect GD to be (algorithmically) stable, and hence generalize well. We formalize this argument with an easy to compute and interpretable metric for coherence, and show that the metric takes on very different values on real and random datasets for several common vision networks. The theory also explains a number of other phenomena in deep learning, such as why some examples are reliably learned earlier than others, why early stopping works, and why it is possible to learn from noisy labels. Moreover, since the theory provides a causal explanation of how GD finds a well-generalizing solution when one exists, it motivates a class of simple modifications to GD that attenuate memorization and improve generalization. Generalization in deep learning is an extremely broad phenomenon, and therefore, it requires an equally general explanation. We conclude with a survey of alternative lines of attack on this problem, and argue that the proposed approach is the most viable one on this basis.

Graph neural networks (GNNs) have been proven to be effective in various network-related tasks. Most existing GNNs usually exploit the low-frequency signals of node features, which gives rise to one fundamental question: is the low-frequency information all we need in the real world applications? In this paper, we first present an experimental investigation assessing the roles of low-frequency and high-frequency signals, where the results clearly show that exploring low-frequency signal only is distant from learning an effective node representation in different scenarios. How can we adaptively learn more information beyond low-frequency information in GNNs? A well-informed answer can help GNNs enhance the adaptability. We tackle this challenge and propose a novel Frequency Adaptation Graph Convolutional Networks (FAGCN) with a self-gating mechanism, which can adaptively integrate different signals in the process of message passing. For a deeper understanding, we theoretically analyze the roles of low-frequency signals and high-frequency signals on learning node representations, which further explains why FAGCN can perform well on different types of networks. Extensive experiments on six real-world networks validate that FAGCN not only alleviates the over-smoothing problem, but also has advantages over the state-of-the-arts.