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This work overviews a new, recent success of phase-field modelling: its application to predicting the evolution of the corrosion front and the associated structural integrity challenges. Despite its important implications for society, predicting corrosion damage has been an elusive goal for scientists and engineers. The application of phase-field modelling to corrosion not only enables tracking the electrolyte-metal interface but also provides an avenue to explicitly simulate the underlying mesoscale physical processes. This lays the grounds for developing the first generation of mechanistic corrosion models, which can capture key phenomena such as film rupture and repassivation, the transition from activation- to diffusion-controlled corrosion, interactions with mechanical fields, microstructural and electrochemical effects, intergranular corrosion, material biodegradation, and the interplay with other environmentally-assisted damage phenomena such as hydrogen embrittlement.

Stress and material deformation field predictions are among the most important tasks in computational mechanics. These predictions are typically made by solving the governing equations of continuum mechanics using finite element analysis, which can become computationally prohibitive considering complex microstructures and material behaviors. Machine learning (ML) methods offer potentially cost effective surrogates for these applications. However, existing ML surrogates are either limited to low-dimensional problems and/or do not provide uncertainty estimates in the predictions. This work proposes an ML surrogate framework for stress field prediction and uncertainty quantification for diverse materials microstructures. A modified Bayesian U-net architecture is employed to provide a data-driven image-to-image mapping from initial microstructure to stress field with prediction (epistemic) uncertainty estimates. The Bayesian posterior distributions for the U-net parameters are estimated using three state-of-the-art inference algorithms: the posterior sampling-based Hamiltonian Monte Carlo method and two variational approaches, the Monte-Carlo Dropout method and the Bayes by Backprop algorithm. A systematic comparison of the predictive accuracy and uncertainty estimates for these methods is performed for a fiber reinforced composite material and polycrystalline microstructure application. It is shown that the proposed methods yield predictions of high accuracy compared to the FEA solution, while uncertainty estimates depend on the inference approach. Generally, the Hamiltonian Monte Carlo and Bayes by Backprop methods provide consistent uncertainty estimates. Uncertainty estimates from Monte Carlo Dropout, on the other hand, are more difficult to interpret and depend strongly on the method's design.

Tracking the solution of time-varying variational inequalities is an important problem with applications in game theory, optimization, and machine learning. Existing work considers time-varying games or time-varying optimization problems. For strongly convex optimization problems or strongly monotone games, these results provide tracking guarantees under the assumption that the variation of the time-varying problem is restrained, that is, problems with a sublinear solution path. In this work we extend existing results in two ways: In our first result, we provide tracking bounds for (1) variational inequalities with a sublinear solution path but not necessarily monotone functions, and (2) for periodic time-varying variational inequalities that do not necessarily have a sublinear solution path-length. Our second main contribution is an extensive study of the convergence behavior and trajectory of discrete dynamical systems of periodic time-varying VI. We show that these systems can exhibit provably chaotic behavior or can converge to the solution. Finally, we illustrate our theoretical results with experiments.

We study the numerical approximation of a coupled hyperbolic-parabolic system by a family of discontinuous Galerkin space-time finite element methods. The model is rewritten as a first-order evolutionary problem that is treated by the unified abstract solution theory of R. Picard. For the discretization in space, generalizations of the distribution gradient and divergence operators on broken polynomial spaces are defined. Since their skew-selfadjointness is perturbed by boundary surface integrals, adjustments are introduced such that the skew-selfadjointness of the first-order differential operator in space is recovered. Well-posedness of the fully discrete problem and error estimates for the discontinuous Galerkin approximation in space and time are proved.

Geometric motivations warranted the study of hypergraphs on ordered vertices that have no pair of hyperedges that induce an alternation of some given length. Such hypergraphs are called ABA-free, ABAB-free and so on. Since then various coloring and other combinatorial results were proved about these families of hypergraphs. We prove a characterization in terms of their incidence matrices which avoids using the ordering of the vertices. Using this characterization, we prove new results about the dual hypergraphs of ABAB-free hypergraphs. In particular, we show that dual-ABAB-free hypergraphs are not always proper $2$-colorable even if we restrict ourselves to hyperedges that are larger than some parameter $m$.

When neural networks are trained from data to simulate the dynamics of physical systems, they encounter a persistent challenge: the long-time dynamics they produce are often unphysical or unstable. We analyze the origin of such instabilities when learning linear dynamical systems, focusing on the training dynamics. We make several analytical findings which empirical observations suggest extend to nonlinear dynamical systems. First, the rate of convergence of the training dynamics is uneven and depends on the distribution of energy in the data. As a special case, the dynamics in directions where the data have no energy cannot be learned. Second, in the unlearnable directions, the dynamics produced by the neural network depend on the weight initialization, and common weight initialization schemes can produce unstable dynamics. Third, injecting synthetic noise into the data during training adds damping to the training dynamics and can stabilize the learned simulator, though doing so undesirably biases the learned dynamics. For each contributor to instability, we suggest mitigative strategies. We also highlight important differences between learning discrete-time and continuous-time dynamics, and discuss extensions to nonlinear systems.

Low-Rank Tensor Completion, a method which exploits the inherent structure of tensors, has been studied extensively as an effective approach to tensor completion. Whilst such methods attained great success, none have systematically considered exploiting the numerical priors of tensor elements. Ignoring numerical priors causes loss of important information regarding the data, and therefore prevents the algorithms from reaching optimal accuracy. Despite the existence of some individual works which consider ad hoc numerical priors for specific tasks, no generalizable frameworks for incorporating numerical priors have appeared. We present the Generalized CP Decomposition Tensor Completion (GCDTC) framework, the first generalizable framework for low-rank tensor completion that takes numerical priors of the data into account. We test GCDTC by further proposing the Smooth Poisson Tensor Completion (SPTC) algorithm, an instantiation of the GCDTC framework, whose performance exceeds current state-of-the-arts by considerable margins in the task of non-negative tensor completion, exemplifying GCDTC's effectiveness. Our code is open-source.

This study tackles key obstacles in adopting surgical navigation in orthopedic surgeries, including time, cost, radiation, and workflow integration challenges. Recently, our work X23D showed an approach for generating 3D anatomical models of the spine from only a few intraoperative fluoroscopic images. This negates the need for conventional registration-based surgical navigation by creating a direct intraoperative 3D reconstruction of the anatomy. Despite these strides, the practical application of X23D has been limited by a domain gap between synthetic training data and real intraoperative images. In response, we devised a novel data collection protocol for a paired dataset consisting of synthetic and real fluoroscopic images from the same perspectives. Utilizing this dataset, we refined our deep learning model via transfer learning, effectively bridging the domain gap between synthetic and real X-ray data. A novel style transfer mechanism also allows us to convert real X-rays to mirror the synthetic domain, enabling our in-silico-trained X23D model to achieve high accuracy in real-world settings. Our results demonstrated that the refined model can rapidly generate accurate 3D reconstructions of the entire lumbar spine from as few as three intraoperative fluoroscopic shots. It achieved an 84% F1 score, matching the accuracy of our previous synthetic data-based research. Additionally, with a computational time of only 81.1 ms, our approach provides real-time capabilities essential for surgery integration. Through examining ideal imaging setups and view angle dependencies, we've further confirmed our system's practicality and dependability in clinical settings. Our research marks a significant step forward in intraoperative 3D reconstruction, offering enhancements to surgical planning, navigation, and robotics.

Assessing the capabilities of large multimodal models (LMMs) often requires the creation of ad-hoc evaluations. Currently, building new benchmarks requires tremendous amounts of manual work for each specific analysis. This makes the evaluation process tedious and costly. In this paper, we present APEx, Automatic Programming of Experiments, the first framework for automatic benchmarking of LMMs. Given a research question expressed in natural language, APEx leverages a large language model (LLM) and a library of pre-specified tools to generate a set of experiments for the model at hand, and progressively compile a scientific report. The report drives the testing procedure: based on the current status of the investigation, APEx chooses which experiments to perform and whether the results are sufficient to draw conclusions. Finally, the LLM refines the report, presenting the results to the user in natural language. Thanks to its modularity, our framework is flexible and extensible as new tools become available. Empirically, APEx reproduces the findings of existing studies while allowing for arbitrary analyses and hypothesis testing.

Inner products of neural network feature maps arise in a wide variety of machine learning frameworks as a method of modeling relations between inputs. This work studies the approximation properties of inner products of neural networks. It is shown that the inner product of a multi-layer perceptron with itself is a universal approximator for symmetric positive-definite relation functions. In the case of asymmetric relation functions, it is shown that the inner product of two different multi-layer perceptrons is a universal approximator. In both cases, a bound is obtained on the number of neurons required to achieve a given accuracy of approximation. In the symmetric case, the function class can be identified with kernels of reproducing kernel Hilbert spaces, whereas in the asymmetric case the function class can be identified with kernels of reproducing kernel Banach spaces. Finally, these approximation results are applied to analyzing the attention mechanism underlying Transformers, showing that any retrieval mechanism defined by an abstract preorder can be approximated by attention through its inner product relations. This result uses the Debreu representation theorem in economics to represent preference relations in terms of utility functions.