Predictive simulations of the shock-to-detonation transition (SDT) in heterogeneous energetic materials (EM) are vital to the design and control of their energy release and sensitivity. Due to the complexity of the thermo-mechanics of EM during the SDT, both macro-scale response and sub-grid mesoscale energy localization must be captured accurately. This work proposes an efficient and accurate multiscale framework for SDT simulations of EM. We employ deep learning to model the mesoscale energy localization of shock-initiated EM microstructures upon which prediction results are used to supply reaction progress rate information to the macroscale SDT simulation. The proposed multiscale modeling framework is divided into two stages. First, a physics-aware recurrent convolutional neural network (PARC) is used to model the mesoscale energy localization of shock-initiated heterogeneous EM microstructures. PARC is trained using direct numerical simulations (DNS) of hotspot ignition and growth within microstructures of pressed HMX material subjected to different input shock strengths. After training, PARC is employed to supply hotspot ignition and growth rates for macroscale SDT simulations. We show that PARC can play the role of a surrogate model in a multiscale simulation framework, while drastically reducing the computation cost and providing improved representations of the sub-grid physics. The proposed multiscale modeling approach will provide a new tool for material scientists in designing high-performance and safer energetic materials.

Three main points: 1. Data Science (DS) will be increasingly important to heliophysics; 2. Methods of heliophysics science discovery will continually evolve, requiring the use of learning technologies [e.g., machine learning (ML)] that are applied rigorously and that are capable of supporting discovery; and 3. To grow with the pace of data, technology, and workforce changes, heliophysics requires a new approach to the representation of knowledge.

We describe a Physics-Informed Neural Network (PINN) that simulates the flow induced by the astronomical tide in a synthetic port channel, with dimensions based on the Santos - S\~ao Vicente - Bertioga Estuarine System. PINN models aim to combine the knowledge of physical systems and data-driven machine learning models. This is done by training a neural network to minimize the residuals of the governing equations in sample points. In this work, our flow is governed by the Navier-Stokes equations with some approximations. There are two main novelties in this paper. First, we design our model to assume that the flow is periodic in time, which is not feasible in conventional simulation methods. Second, we evaluate the benefit of resampling the function evaluation points during training, which has a near zero computational cost and has been verified to improve the final model, especially for small batch sizes. Finally, we discuss some limitations of the approximations used in the Navier-Stokes equations regarding the modeling of turbulence and how it interacts with PINNs.

Model counting is a fundamental problem which has been influential in many applications, from artificial intelligence to formal verification. Due to the intrinsic hardness of model counting, approximate techniques have been developed to solve real-world instances of model counting. This paper designs a new anytime approach called PartialKC for approximate model counting. The idea is a form of partial knowledge compilation to provide an unbiased estimate of the model count which can converge to the exact count. Our empirical analysis demonstrates that PartialKC achieves significant scalability and accuracy over prior state-of-the-art approximate counters, including satss and STS. Interestingly, the empirical results show that PartialKC reaches convergence for many instances and therefore provides exact model counting performance comparable to state-of-the-art exact counters.

The findable, accessible, interoperable, and reusable (FAIR) data principles have provided a framework for examining, evaluating, and improving how we share data with the aim of facilitating scientific discovery. Efforts have been made to generalize these principles to research software and other digital products. Artificial intelligence (AI) models -- algorithms that have been trained on data rather than explicitly programmed -- are an important target for this because of the ever-increasing pace with which AI is transforming scientific and engineering domains. In this paper, we propose a practical definition of FAIR principles for AI models and create a FAIR AI project template that promotes adherence to these principles. We demonstrate how to implement these principles using a concrete example from experimental high energy physics: a graph neural network for identifying Higgs bosons decaying to bottom quarks. We study the robustness of these FAIR AI models and their portability across hardware architectures and software frameworks, and report new insights on the interpretability of AI predictions by studying the interplay between FAIR datasets and AI models. Enabled by publishing FAIR AI models, these studies pave the way toward reliable and automated AI-driven scientific discovery.

We introduce Patch Aligned Contrastive Learning (PACL), a modified compatibility function for CLIP's contrastive loss, intending to train an alignment between the patch tokens of the vision encoder and the CLS token of the text encoder. With such an alignment, a model can identify regions of an image corresponding to a given text input, and therefore transfer seamlessly to the task of open vocabulary semantic segmentation without requiring any segmentation annotations during training. Using pre-trained CLIP encoders with PACL, we are able to set the state-of-the-art on the task of open vocabulary zero-shot segmentation on 4 different segmentation benchmarks: Pascal VOC, Pascal Context, COCO Stuff and ADE20K. Furthermore, we show that PACL is also applicable to image-level predictions and when used with a CLIP backbone, provides a general improvement in zero-shot classification accuracy compared to CLIP, across a suite of 12 image classification datasets.

In this paper the implementation of piezoelectrics to a state-of-the-art wafer gripper is investigated. The objective is to propose and validate a solution method, which includes a mechanical design and control system, to achieve at least 5% damping for two eigenmodes of a wafer gripper. This objective serves as a 'proof of concept' to show the possibilities of implementing a state-of-the-art damping method to an industrial application, which in turn can be used to dampen different thin structures. The coupling relation between the piezoelectrics and their host structure were used to design the placement of the piezoelectric patches, together with modal analysis data of the a state-of-the-art wafer gripper. This data had been measured through an experimental setup. Active damping has been succesfully implemented onto the wafer gripper where positive position feedback (PPF) is used as a control algorithm to dampen two eigenmodes.

Skull Stripping is a requisite preliminary step in most diagnostic neuroimaging applications. Manual Skull Stripping methods define the gold standard for the domain but are time-consuming and challenging to integrate into pro-cessing pipelines with a high number of data samples. Automated methods are an active area of research for head MRI segmentation, especially deep learning methods such as U-Net architecture implementations. This study compares Vanilla, Residual, and Dense 2D U-Net architectures for Skull Stripping. The Dense 2D U-Net architecture outperforms the Vanilla and Residual counterparts by achieving an accuracy of 99.75% on a test dataset. It is observed that dense interconnections in a U-Net encourage feature reuse across layers of the architecture and allow for shallower models with the strengths of a deeper network.

Classifiers and generators have long been separated. We break down this separation and showcase that conventional neural network classifiers can generate high-quality images of a large number of categories, being comparable to the state-of-the-art generative models (e.g., DDPMs and GANs). We achieve this by computing the partial derivative of the classification loss function with respect to the input to optimize the input to produce an image. Since it is widely known that directly optimizing the inputs is similar to targeted adversarial attacks incapable of generating human-meaningful images, we propose a mask-based stochastic reconstruction module to make the gradients semantic-aware to synthesize plausible images. We further propose a progressive-resolution technique to guarantee fidelity, which produces photorealistic images. Furthermore, we introduce a distance metric loss and a non-trivial distribution loss to ensure classification neural networks can synthesize diverse and high-fidelity images. Using traditional neural network classifiers, we can generate good-quality images of 256$\times$256 resolution on ImageNet. Intriguingly, our method is also applicable to text-to-image generation by regarding image-text foundation models as generalized classifiers. Proving that classifiers have learned the data distribution and are ready for image generation has far-reaching implications, for classifiers are much easier to train than generative models like DDPMs and GANs. We don't even need to train classification models because tons of public ones are available for download. Also, this holds great potential for the interpretability and robustness of classifiers. Project page is at \url{https://classifier-as-generator.github.io/}.

Out-of-distribution detection is crucial to the safe deployment of machine learning systems. Currently, the state-of-the-art in unsupervised out-of-distribution detection is dominated by generative-based approaches that make use of estimates of the likelihood or other measurements from a generative model. Reconstruction-based methods offer an alternative approach, in which a measure of reconstruction error is used to determine if a sample is out-of-distribution. However, reconstruction-based approaches are less favoured, as they require careful tuning of the model's information bottleneck - such as the size of the latent dimension - to produce good results. In this work, we exploit the view of denoising diffusion probabilistic models (DDPM) as denoising autoencoders where the bottleneck is controlled externally, by means of the amount of noise applied. We propose to use DDPMs to reconstruct an input that has been noised to a range of noise levels, and use the resulting multi-dimensional reconstruction error to classify out-of-distribution inputs. Our approach outperforms not only reconstruction-based methods, but also state-of-the-art generative-based approaches.