Synthetic tabular data generation has emerged as a promising method to address limited data availability and privacy concerns. With the sharp increase in the performance of large language models in recent years, researchers have been interested in applying these models to the generation of tabular data. However, little is known about the quality of the generated tabular data from large language models. The predominant method for assessing the quality of synthetic tabular data is the train-synthetic-test-real approach, where the artificial examples are compared to the original by how well machine learning models, trained separately on the real and synthetic sets, perform in some downstream tasks. This method does not directly measure how closely the distribution of generated data approximates that of the original. This paper introduces rigorous methods for directly assessing synthetic tabular data against real data by looking at inter-column dependencies within the data. We find that large language models (GPT-2), both when queried via few-shot prompting and when fine-tuned, and GAN (CTGAN) models do not produce data with dependencies that mirror the original real data. Results from this study can inform future practice in synthetic data generation to improve data quality.

Training a deep neural network often involves stochastic optimization, meaning each run will produce a different model. The seed used to initialize random elements of the optimization procedure heavily influences the quality of a trained model, which may be obscure from many commonly reported summary statistics, like accuracy. However, random seed is often not included in hyper-parameter optimization, perhaps because the relationship between seed and model quality is hard to describe. This work attempts to describe the relationship between deep net models trained with different random seeds and the behavior of the expected model. We adopt robust hypothesis testing to propose a novel summary statistic for network similarity, referred to as the $\alpha$-trimming level. We use the $\alpha$-trimming level to show that the empirical cumulative distribution function of an ensemble model created from a collection of trained models with different random seeds approximates the average of these functions as the number of models in the collection grows large. This insight provides guidance for how many random seeds should be sampled to ensure that an ensemble of these trained models is a reliable representative. We also show that the $\alpha$-trimming level is more expressive than different performance metrics like validation accuracy, churn, or expected calibration error when taken alone and may help with random seed selection in a more principled fashion. We demonstrate the value of the proposed statistic in real experiments and illustrate the advantage of fine-tuning over random seed with an experiment in transfer learning.

Sampling biases can cause distribution shifts between train and test datasets for supervised learning tasks, obscuring our ability to understand the generalization capacity of a model. This is especially important considering the wide adoption of pre-trained foundational neural networks -- whose behavior remains poorly understood -- for transfer learning (TL) tasks. We present a case study for TL on the Sentiment140 dataset and show that many pre-trained foundation models encode different representations of Sentiment140's manually curated test set M from the automatically labeled training set P, confirming that a distribution shift has occurred. We argue training on P and measuring performance on M is a biased measure of generalization. Experiments on pre-trained GPT-2 show that the features learnable from P do not improve (and in fact hamper) performance on M. Linear probes on pre-trained GPT-2's representations are robust and may even outperform overall fine-tuning, implying a fundamental importance for discerning distribution shift in train/test splits for model interpretation. Foundation models Brown et al. (2020); Touvron et al. (2023); Liu et al. (2023); Rombach et al. (2021) have quickly integrated themselves into the standard machine learning development stack, in particular for their adaptability to specialized tasks Zhai et al. (2023); Wang et al. (2020).

Despite their immense promise in performing a variety of learning tasks, a theoretical understanding of the limitations of Deep Neural Networks (DNNs) has so far eluded practitioners. This is partly due to the inability to determine the closed forms of the learned functions, making it harder to study their generalization properties on unseen datasets. Recent work has shown that randomly initialized DNNs in the infinite width limit converge to kernel machines relying on a Neural Tangent Kernel (NTK) with known closed form. These results suggest, and experimental evidence corroborates, that empirical kernel machines can also act as surrogates for finite width DNNs. The high computational cost of assembling the full NTK, however, makes this approach infeasible in practice, motivating the need for low-cost approximations. In the current work, we study the performance of the Conjugate Kernel (CK), an efficient approximation to the NTK that has been observed to yield fairly similar results. For the regression problem of smooth functions and logistic regression classification, we show that the CK performance is only marginally worse than that of the NTK and, in certain cases, is shown to be superior. In particular, we establish bounds for the relative test losses, verify them with numerical tests, and identify the regularity of the kernel as the key determinant of performance. In addition to providing a theoretical grounding for using CKs instead of NTKs, our framework suggests a recipe for improving DNN accuracy inexpensively. We present a demonstration of this on the foundation model GPT-2 by comparing its performance on a classification task using a conventional approach and our prescription. We also show how our approach can be used to improve physics-informed operator network training for regression tasks as well as convolutional neural network training for vision classification tasks.

We investigate the spectral properties of linear-width feed-forward neural networks, where the sample size is asymptotically proportional to network width. Empirically, we show that the spectra of weight in this high dimensional regime are invariant when trained by gradient descent for small constant learning rates; we provide a theoretical justification for this observation and prove the invariance of the bulk spectra for both conjugate and neural tangent kernels. We demonstrate similar characteristics when training with stochastic gradient descent with small learning rates. When the learning rate is large, we exhibit the emergence of an outlier whose corresponding eigenvector is aligned with the training data structure. We also show that after adaptive gradient training, where a lower test error and feature learning emerge, both weight and kernel matrices exhibit heavy tail behavior. Simple examples are provided to explain when heavy tails can have better generalizations. We exhibit different spectral properties such as invariant bulk, spike, and heavy-tailed distribution from a two-layer neural network using different training strategies, and then correlate them to the feature learning. Analogous phenomena also appear when we train conventional neural networks with real-world data. We conclude that monitoring the evolution of the spectra during training is an essential step toward understanding the training dynamics and feature learning.

A recent trend in explainable AI research has focused on surrogate modeling, where neural networks are approximated as simpler ML algorithms such as kernel machines. A second trend has been to utilize kernel functions in various explain-by-example or data attribution tasks to investigate a diverse set of neural network behavior. In this work, we combine these two trends to analyze approximate empirical neural tangent kernels (eNTK) for data attribution. Approximation is critical for eNTK analysis due to the high computational cost to compute the eNTK. We define new approximate eNTK and perform novel analysis on how well the resulting kernel machine surrogate models correlate with the underlying neural network. We introduce two new random projection variants of approximate eNTK which allow users to tune the time and memory complexity of their calculation. We conclude that kernel machines using approximate neural tangent kernel as the kernel function are effective surrogate models, with the introduced trace NTK the most consistent performer.

ABSTRACT Training a deep neural network (DNN) often involves stochastic optimization, which means each run will produce a different model. Several works suggest this variability is negligible when models have the same performance, which in the case of classification is test accuracy. However, models with similar test accuracy may not be computing the same function. We propose a new measure of closeness between classification models based on the output of the network before thresholding. Our measure is based on a robust hypothesis-testing framework and can be adapted to other quantities derived from trained models.

Understanding feature representation for deep neural networks (DNNs) remains an open question within the general field of explainable AI. We use principal component analysis (PCA) to study the performance of a k-nearest neighbors classifier (k-NN), nearest class-centers classifier (NCC), and support vector machines on the learned layer-wise representations of a ResNet-18 trained on CIFAR-10. We show that in certain layers, as little as 20% of the intermediate feature-space variance is necessary for high-accuracy classification and that across all layers, the first ~100 PCs completely determine the performance of the k-NN and NCC classifiers. We relate our findings to neural collapse and provide partial evidence for the related phenomenon of intermediate neural collapse. Our preliminary work provides three distinct yet interpretable surrogate models for feature representation with an affine linear model the best performing. We also show that leveraging several surrogate models affords us a clever method to estimate where neural collapse may initially occur within the DNN.

Training deep neural networks (DNNs) used in modern machine learning is computationally expensive. Machine learning scientists, therefore, rely on stochastic first-order methods for training, coupled with significant hand-tuning, to obtain good performance. To better understand performance variability of different stochastic algorithms, including second-order methods, we conduct an empirical study that treats performance as a response variable across multiple training sessions of the same model. Using 2-factor Analysis of Variance (ANOVA) with interactions, we show that batch size used during training has a statistically significant effect on the peak accuracy of the methods, and that full batch largely performed the worst. In addition, we found that second-order optimizers (SOOs) generally exhibited significantly lower variance at specific batch sizes, suggesting they may require less hyperparameter tuning, leading to a reduced overall time to solution for model training.