Accurate calibration of finite element (FE) models of human intervertebral discs (IVDs) is essential for their reliability and application in diagnosing and planning treatments for spinal conditions. Traditional calibration methods are computationally intensive, requiring iterative, derivative-free optimization algorithms that often take hours or days to converge. This study addresses these challenges by introducing a novel, efficient, and effective calibration method for an L4-L5 IVD FE model using a neural network (NN) surrogate. The NN surrogate predicts simulation outcomes with high accuracy, outperforming other machine learning models, and significantly reduces the computational cost associated with traditional FE simulations. Next, a Projected Gradient Descent (PGD) approach guided by gradients of the NN surrogate is proposed to efficiently calibrate FE models. Our method explicitly enforces feasibility with a projection step, thus maintaining material bounds throughout the optimization process. The proposed method is evaluated against state-of-the-art Genetic Algorithm (GA) and inverse model baselines on synthetic and in vitro experimental datasets. Our approach demonstrates superior performance on synthetic data, achieving a Mean Absolute Error (MAE) of 0.06 compared to the baselines' MAE of 0.18 and 0.54, respectively. On experimental specimens, our method outperforms the baseline in 5 out of 6 cases. Most importantly, our approach reduces calibration time to under three seconds, compared to up to 8 days per sample required by traditional calibration. Such efficiency paves the way for applying more complex FE models, enabling accurate patient-specific simulations and advancing spinal treatment planning.

Ensemble learning is a method that leverages weak learners to produce a strong learner. However, obtaining a large number of base learners requires substantial time and computational resources. Therefore, it is meaningful to study how to achieve the performance typically obtained with many base learners using only a few. We argue that to achieve this, it is essential to enhance both classification performance and generalization ability during the ensemble process. To increase model accuracy, each weak base learner needs to be more efficiently integrated. It is observed that different base learners exhibit varying levels of accuracy in predicting different classes. To capitalize on this, we introduce confidence tensors $\tilde{\mathbf{\Theta}}$ and $\tilde{\mathbf{\Theta}}_{rst}$ signifies the degree of confidence that the $t$-th base classifier assigns the sample to class $r$ while it actually belongs to class $s$. To the best of our knowledge, this is the first time an evaluation of the performance of base classifiers across different classes has been proposed. The proposed confidence tensor compensates for the strengths and weaknesses of each base classifier in different classes, enabling the method to achieve superior results with a smaller number of base learners. To enhance generalization performance, we design a smooth and convex objective function that leverages the concept of margin, making the strong learner more discriminative. Furthermore, it is proved that in gradient matrix of the loss function, the sum of each column's elements is zero, allowing us to solve a constrained optimization problem using gradient-based methods. We then compare our algorithm with random forests of ten times the size and other classical methods across numerous datasets, demonstrating the superiority of our approach.

We study the dynamics of two local optimization algorithms, online stochastic gradient descent (SGD) and gradient flow, within the framework of the multi-spiked tensor model in the high-dimensional regime. This multi-index model arises from the tensor principal component analysis (PCA) problem, which aims to infer $r$ unknown, orthogonal signal vectors within the $N$-dimensional unit sphere through maximum likelihood estimation from noisy observations of an order-$p$ tensor. We determine the number of samples and the conditions on the signal-to-noise ratios (SNRs) required to efficiently recover the unknown spikes from natural initializations. Specifically, we distinguish between three types of recovery: exact recovery of each spike, recovery of a permutation of all spikes, and recovery of the correct subspace spanned by the signal vectors. We show that with online SGD, it is possible to recover all spikes provided a number of sample scaling as $N^{p-2}$, aligning with the computational threshold identified in the rank-one tensor PCA problem [Ben Arous, Gheissari, Jagannath 2020, 2021]. For gradient flow, we show that the algorithmic threshold to efficiently recover the first spike is also of order $N^{p-2}$. However, recovering the subsequent directions requires the number of samples to scale as $N^{p-1}$. Our results are obtained through a detailed analysis of a low-dimensional system that describes the evolution of the correlations between the estimators and the spikes. In particular, the hidden vectors are recovered one by one according to a sequential elimination phenomenon: as one correlation exceeds a critical threshold, all correlations sharing a row or column index decrease and become negligible, allowing the subsequent correlation to grow and become macroscopic. The sequence in which correlations become macroscopic depends on their initial values and on the associated SNRs.

This paper examines the application of the Kernel Sum of Squares (KSOS) method for enhancing kernel learning from data, particularly in the context of dynamical systems. Traditional kernel-based methods, despite their theoretical soundness and numerical efficiency, frequently struggle with selecting optimal base kernels and parameter tuning, especially with gradient-based methods prone to local optima. KSOS mitigates these issues by leveraging a global optimization framework with kernel-based surrogate functions, thereby achieving more reliable and precise learning of dynamical systems. Through comprehensive numerical experiments on the Logistic Map, Henon Map, and Lorentz System, KSOS is shown to consistently outperform gradient descent in minimizing the relative-$\rho$ metric and improving kernel accuracy. These results highlight KSOS's effectiveness in predicting the behavior of chaotic dynamical systems, demonstrating its capability to adapt kernels to underlying dynamics and enhance the robustness and predictive power of kernel-based approaches, making it a valuable asset for time series analysis in various scientific fields.

Stochastic Gradient Descent (SGD) is a popular technique used to solve problems arising in machine learning. While very effective, SGD also has some weaknesses and various modifications of the basic algorithm have been proposed in order to at least partially tackle them, mostly yielding accelerated versions of SGD. Filling a gap in the literature, we present a modification of the SGD algorithm exploiting approximate second-order information based on the Gauss-Newton approach. The new method, which we call Incremental Gauss-Newton Descent (IGND), has essentially the same computational burden as standard SGD, appears to converge faster on certain classes of problems, and can also be accelerated. The key intuition making it possible to implement IGND efficiently is that, in the incremental case, approximate second-order information can be condensed into a scalar value that acts as a scaling constant of the update. We derive IGND starting from the theory supporting Gauss-Newton methods in a general setting and then explain how IGND can also be interpreted as a well-scaled version of SGD, which makes tuning the algorithm simpler, and provides increased robustness. Finally, we show how IGND can be used in practice by solving supervised learning tasks as well as reinforcement learning problems. The simulations show that IGND can significantly outperform SGD while performing at least as well as SGD in the worst case.

This paper addresses the challenge of out-of-distribution (OOD) generalization in graph machine learning, a field rapidly advancing yet grappling with the discrepancy between source and target data distributions. Traditional graph learning algorithms, based on the assumption of uniform distribution between training and test data, falter in real-world scenarios where this assumption fails, resulting in suboptimal performance. A principal factor contributing to this suboptimal performance is the inherent simplicity bias of neural networks trained through Stochastic Gradient Descent (SGD), which prefer simpler features over more complex yet equally or more predictive ones. This bias leads to a reliance on spurious correlations, adversely affecting OOD performance in various tasks such as image recognition, natural language understanding, and graph classification. Current methodologies, including subgraph-mixup and information bottleneck approaches, have achieved partial success but struggle to overcome simplicity bias, often reinforcing spurious correlations. To tackle this, we propose DIVE, training a collection of models to focus on all label-predictive subgraphs by encouraging the models to foster divergence on the subgraph mask, which circumvents the limitation of a model solely focusing on the subgraph corresponding to simple structural patterns. Specifically, we employs a regularizer to punish overlap in extracted subgraphs across models, thereby encouraging different models to concentrate on distinct structural patterns. Model selection for robust OOD performance is achieved through validation accuracy. Tested across four datasets from GOOD benchmark and one dataset from DrugOOD benchmark, our approach demonstrates significant improvement over existing methods, effectively addressing the simplicity bias and enhancing generalization in graph machine learning.

Transfer learning, or domain adaptation, is concerned with machine learning problems in which training and testing data come from possibly different probability distributions. In this work, we give an information-theoretic analysis of the generalization error and excess risk of transfer learning algorithms. Our results suggest, perhaps as expected, that the Kullback-Leibler (KL) divergence $D(\mu\|\mu')$ plays an important role in the characterizations where $\mu$ and $\mu'$ denote the distribution of the training data and the testing data, respectively. Specifically, we provide generalization error and excess risk upper bounds for learning algorithms where data from both distributions are available in the training phase. Recognizing that the bounds could be sub-optimal in general, we provide improved excess risk upper bounds for a certain class of algorithms, including the empirical risk minimization (ERM) algorithm, by making stronger assumptions through the \textit{central condition}. To demonstrate the usefulness of the bounds, we further extend the analysis to the Gibbs algorithm and the noisy stochastic gradient descent method. We then generalize the mutual information bound with other divergences such as $\phi$-divergence and Wasserstein distance, which may lead to tighter bounds and can handle the case when $\mu$ is not absolutely continuous with respect to $\mu'$. Several numerical results are provided to demonstrate our theoretical findings. Lastly, to address the problem that the bounds are often not directly applicable in practice due to the absence of the distributional knowledge of the data, we develop an algorithm (called InfoBoost) that dynamically adjusts the importance weights for both source and target data based on certain information measures. The empirical results show the effectiveness of the proposed algorithm.

LLMs are statistical models of language learning through stochastic gradient descent with a next token prediction objective. Prompting a popular view among AI modelers: LLMs are just next token predictors. While LLMs are engineered using next token prediction, and trained based on their success at this task, our view is that a reduction to just next token predictor sells LLMs short. Moreover, there are important explanations of LLM behavior and capabilities that are lost when we engage in this kind of reduction. In order to draw this out, we will make an analogy with a once prominent research program in biology explaining evolution and development from the genes eye view. LLMs are statistical models of language learning through stochastic gradient descent with a next token prediction objective. So, LLMs are'just next token predictors', a popular view among AI modelers, explicitly laid out by Shanahan (2024): "A great many tasks that demand intelligence in humans can be reduced to next-token prediction with a sufficiently performant model" (2024, 68), and "surely what they are doing is more than'just' next-token prediction? Well, it is an engineering fact that this is what an LLM does. The noteworthy thing is that next-token prediction is sufficient for solving previously unseen reasoning problems" (2024, 77).

First-order methods, such as gradient descent (GD) and stochastic gradient descent (SGD), have been proven effective in training neural networks. In the context of over-parameterization, there is a line of work demonstrating that randomly initialized (stochastic) gradient descent converges to a globally optimal solution at a linear convergence rate for the quadratic loss function. However, the learning rate of GD for training two-layer neural networks exhibits poor dependence on the sample size and the Gram matrix, leading to a slow training process. In this paper, we show that for the $L^2$ regression problems, the learning rate can be improved from $\mathcal{O}(\lambda_0/n^2)$ to $\mathcal{O}(1/\|\bm{H}^{\infty}\|_2)$, which implies that GD actually enjoys a faster convergence rate. Furthermore, we generalize the method to GD in training two-layer Physics-Informed Neural Networks (PINNs), showing a similar improvement for the learning rate. Although the improved learning rate has a mild dependence on the Gram matrix, we still need to set it small enough in practice due to the unknown eigenvalues of the Gram matrix. More importantly, the convergence rate is tied to the least eigenvalue of the Gram matrix, which can lead to slow convergence. In this work, we provide the convergence analysis of natural gradient descent (NGD) in training two-layer PINNs, demonstrating that the learning rate can be $\mathcal{O}(1)$, and at this rate, the convergence rate is independent of the Gram matrix.

In this article, we describe an algorithm for solving Quadratic Unconstrained Binary Optimization problems on the Intel Loihi 2 neuromorphic processor. The solver is based on a hardware-aware fine-grained parallel simulated annealing algorithm developed for Intel's neuromorphic research chip Loihi 2. Preliminary results show that our approach can generate feasible solutions in as little as 1 ms and up to 37x more energy efficient compared to two baseline solvers running on a CPU. These advantages could be especially relevant for size-, weight-, and power-constrained edge computing applications.