Motion prediction is a challenging problem in autonomous driving as it demands the system to comprehend stochastic dynamics and the multi-modal nature of real-world agent interactions. Diffusion models have recently risen to prominence, and have proven particularly effective in pedestrian motion prediction tasks. However, the significant time consumption and sensitivity to noise have limited the real-time predictive capability of diffusion models. In response to these impediments, we propose a novel diffusion-based, acceleratable framework that adeptly predicts future trajectories of agents with enhanced resistance to noise. The core idea of our model is to learn a coarse-grained prior distribution of trajectory, which can skip a large number of denoise steps. This advancement not only boosts sampling efficiency but also maintains the fidelity of prediction accuracy. Our method meets the rigorous real-time operational standards essential for autonomous vehicles, enabling prompt trajectory generation that is vital for secure and efficient navigation. Through extensive experiments, our method speeds up the inference time to 136ms compared to standard diffusion model, and achieves significant improvement in multi-agent motion prediction on the Argoverse 1 motion forecasting dataset.

Quantum machine learning is a new research field combining quantum information science and machine learning. Quantum computing technologies seem to be particularly well suited to solving problems in the health sector in an efficient way, because they may deal with large datasets more efficiently than classical AI. Alzheimer's disease is a neurodegenerative brain disorder that mostly affects elderly people, causing important cognitive impairments. It is the most common cause of dementia and it has an effect on memory, thought, learning abilities and movement control. This type of disease has no cure, consequently an early diagnosis is fundamental for reducing its impact. The analysis of handwriting can be effective for diagnosing, as many researches have conjectured. The DARWIN (Diagnosis AlzheimeR WIth haNdwriting) dataset contains handwriting samples from people affected by Alzheimer's disease and a group of healthy people. Here we apply quantum AI to this use-case. In particular, we use this dataset to test kernel methods for classification task and compare their performances with the ones obtained via quantum machine learning methods. We find that quantum and classical algorithms achieve similar performances and in some cases quantum methods perform even better. Our results pave the way for future new quantum machine learning applications in early-screening diagnostics in the healthcare domain.

Quantum computing (QC) seems to show potential for application in machine learning (ML). In particular quantum kernel methods (QKM) exhibit promising properties for use in supervised ML tasks. However, a major disadvantage of kernel methods is their unfavorable quadratic scaling with the number of training samples. Together with the limits imposed by currently available quantum hardware (NISQ devices) with their low qubit coherence times, small number of qubits, and high error rates, the use of QC in ML at an industrially relevant scale is currently impossible. As a small step in improving the potential applications of QKMs, we introduce QUACK, a quantum kernel algorithm whose time complexity scales linear with the number of samples during training, and independent of the number of training samples in the inference stage. In the training process, only the kernel entries for the samples and the centers of the classes are calculated, i.e. the maximum shape of the kernel for n samples and c classes is (n, c). During training, the parameters of the quantum kernel and the positions of the centroids are optimized iteratively. In the inference stage, for every new sample the circuit is only evaluated for every centroid, i.e. c times. We show that the QUACK algorithm nevertheless provides satisfactory results and can perform at a similar level as classical kernel methods with quadratic scaling during training. In addition, our (simulated) algorithm is able to handle high-dimensional datasets such as MNIST with 784 features without any dimensionality reduction.

Research data sets are growing to unprecedented sizes and network modeling is commonly used to extract complex relationships in diverse domains, such as genetic interactions involved in disease, logistics, and social communities. As the number of nodes increases in a network, an increasing sparsity of edges is a practical limitation due to memory restrictions. Moreover, many of these sparse networks exhibit very large numbers of nodes with no adjacent edges, as well as disjoint components of nodes with no edges connecting them. A prevalent aim in network modeling is the identification of clusters, or communities, of nodes that are highly interrelated. Several definitions of strong community structure have been introduced to facilitate this task, each with inherent assumptions and biases. We introduce an intuitive objective function for quantifying the quality of clustering results in large sparse networks. We utilize a two-step method for identifying communities which is especially well-suited for this domain as the first step efficiently divides the network into the disjoint components, while the second step optimizes clustering of the produced components based on the new objective. Using simulated networks, optimization based on the new objective function consistently yields significantly higher accuracy than those based on the modularity function, with the widest gaps appearing for the noisiest networks. Additionally, applications to benchmark problems illustrate the intuitive correctness of our approach. Finally, the practicality of our approach is demonstrated in real-world data in which we identify complex genetic interactions in large-scale networks comprised of tens of thousands of nodes. Based on these three different types of trials, our results clearly demonstrate the usefulness of our two-step procedure and the accuracy of our simple objective.

This study investigates the robustness of graph embedding methods for community detection in the face of network perturbations, specifically edge deletions. Graph embedding techniques, which represent nodes as low-dimensional vectors, are widely used for various graph machine learning tasks due to their ability to capture structural properties of networks effectively. However, the impact of perturbations on the performance of these methods remains relatively understudied. The research considers state-of-the-art graph embedding methods from two families: matrix factorization (e.g., LE, LLE, HOPE, M-NMF) and random walk-based (e.g., DeepWalk, LINE, node2vec). Through experiments conducted on both synthetic and real-world networks, the study reveals varying degrees of robustness within each family of graph embedding methods. The robustness is found to be influenced by factors such as network size, initial community partition strength, and the type of perturbation. Notably, node2vec and LLE consistently demonstrate higher robustness for community detection across different scenarios, including networks with degree and community size heterogeneity. These findings highlight the importance of selecting an appropriate graph embedding method based on the specific characteristics of the network and the task at hand, particularly in scenarios where robustness to perturbations is crucial.

Graph neural networks (GNN) have emerged as a popular tool for modelling functional magnetic resonance imaging (fMRI) datasets. Many recent studies have reported significant improvements in disorder classification performance via more sophisticated GNN designs and highlighted salient features that could be potential biomarkers of the disorder. In this review, we provide an overview of how GNN and model explainability techniques have been applied on fMRI datasets for disorder prediction tasks, with a particular emphasis on the robustness of biomarkers produced for neurodegenerative diseases and neuropsychiatric disorders. We found that while most studies have performant models, salient features highlighted in these studies vary greatly across studies on the same disorder and little has been done to evaluate their robustness. To address these issues, we suggest establishing new standards that are based on objective evaluation metrics to determine the robustness of these potential biomarkers. We further highlight gaps in the existing literature and put together a prediction-attribution-evaluation framework that could set the foundations for future research on improving the robustness of potential biomarkers discovered via GNNs.

Antimicrobial peptides (AMPs) have exhibited unprecedented potential as biomaterials in combating multidrug-resistant bacteria. Despite the increasing adoption of artificial intelligence for novel AMP design, challenges pertaining to conflicting attributes such as activity, hemolysis, and toxicity have significantly impeded the progress of researchers. This paper introduces a paradigm shift by considering multiple attributes in AMP design. Presented herein is a novel approach termed Hypervolume-driven Multi-objective Antimicrobial Peptide Design (HMAMP), which prioritizes the simultaneous optimization of multiple attributes of AMPs. By synergizing reinforcement learning and a gradient descent algorithm rooted in the hypervolume maximization concept, HMAMP effectively expands exploration space and mitigates the issue of pattern collapse. This method generates a wide array of prospective AMP candidates that strike a balance among diverse attributes. Furthermore, we pinpoint knee points along the Pareto front of these candidate AMPs. Empirical results across five benchmark models substantiate that HMAMP-designed AMPs exhibit competitive performance and heightened diversity. A detailed analysis of the helical structures and molecular dynamics simulations for ten potential candidate AMPs validates the superiority of HMAMP in the realm of multi-objective AMP design. The ability of HMAMP to systematically craft AMPs considering multiple attributes marks a pioneering milestone, establishing a universal computational framework for the multi-objective design of AMPs.

We study $L_2$ mean estimation under central differential privacy and communication constraints, and address two key challenges: firstly, existing mean estimation schemes that simultaneously handle both constraints are usually optimized for $L_\infty$ geometry and rely on random rotation or Kashin's representation to adapt to $L_2$ geometry, resulting in suboptimal leading constants in mean square errors (MSEs); secondly, schemes achieving order-optimal communication-privacy trade-offs do not extend seamlessly to streaming differential privacy (DP) settings (e.g., tree aggregation or matrix factorization), rendering them incompatible with DP-FTRL type optimizers. In this work, we tackle these issues by introducing a novel privacy accounting method for the sparsified Gaussian mechanism that incorporates the randomness inherent in sparsification into the DP noise. Unlike previous approaches, our accounting algorithm directly operates in $L_2$ geometry, yielding MSEs that fast converge to those of the uncompressed Gaussian mechanism. Additionally, we extend the sparsification scheme to the matrix factorization framework under streaming DP and provide a precise accountant tailored for DP-FTRL type optimizers. Empirically, our method demonstrates at least a 100x improvement of compression for DP-SGD across various FL tasks.

Traffic congestion has significant economic, environmental, and social ramifications. Intersection traffic flow dynamics are influenced by numerous factors. While microscopic traffic simulators are valuable tools, they are computationally intensive and challenging to calibrate. Moreover, existing machine-learning approaches struggle to provide lane-specific waveforms or adapt to intersection topology and traffic patterns. In this study, we propose two efficient and accurate "Digital Twin" models for intersections, leveraging Graph Attention Neural Networks (GAT). These attentional graph auto-encoder digital twins capture temporal, spatial, and contextual aspects of traffic within intersections, incorporating various influential factors such as high-resolution loop detector waveforms, signal state records, driving behaviors, and turning-movement counts. Trained on diverse counterfactual scenarios across multiple intersections, our models generalize well, enabling the estimation of detailed traffic waveforms for any intersection approach and exit lanes. Multi-scale error metrics demonstrate that our models perform comparably to microsimulations. The primary application of our study lies in traffic signal optimization, a pivotal area in transportation systems research. These lightweight digital twins can seamlessly integrate into corridor and network signal timing optimization frameworks. Furthermore, our study's applications extend to lane reconfiguration, driving behavior analysis, and facilitating informed decisions regarding intersection safety and efficiency enhancements. A promising avenue for future research involves extending this approach to urban freeway corridors and integrating it with measures of effectiveness metrics.

In the era of noisy intermediate-scale quantum (NISQ), variational quantum circuits (VQCs) have been widely applied in various domains, advancing the superiority of quantum circuits against classic models. Similar to classic models, regular VQCs can be optimized by various gradient-based methods. However, the optimization may be initially trapped in barren plateaus or eventually entangled in saddle points during training. These gradient issues can significantly undermine the trainability of VQC. In this work, we propose a strategy that regularizes model parameters with prior knowledge of the train data and Gaussian noise diffusion. We conduct ablation studies to verify the effectiveness of our strategy across four public datasets and demonstrate that our method can improve the trainability of VQCs against the above-mentioned gradient issues.