In this paper, we study the generalization performance of overparameterized 3-layer NTK models. We show that, for a specific set of ground-truth functions (which we refer to as the learnable set), the test error of the overfitted 3-layer NTK is upper bounded by an expression that decreases with the number of neurons of the two hidden layers. Different from 2-layer NTK where there exists only one hidden-layer, the 3-layer NTK involves interactions between two hidden-layers. Our upper bound reveals that, between the two hidden-layers, the test error descends faster with respect to the number of neurons in the second hidden-layer (the one closer to the output) than with respect to that in the first hidden-layer (the one closer to the input). We also show that the learnable set of 3-layer NTK without bias is no smaller than that of 2-layer NTK models with various choices of bias in the neurons. However, in terms of the actual generalization performance, our results suggest that 3-layer NTK is much less sensitive to the choices of bias than 2-layer NTK, especially when the input dimension is large.

This paper proposes a new perspective for analyzing the generalization power of deep neural networks (DNNs), i.e., directly disentangling and analyzing the dynamics of generalizable and non-generalizable interaction encoded by a DNN through the training process. Specifically, this work builds upon the recent theoretical achievement in explainble AI, which proves that the detailed inference logic of DNNs can be can be strictly rewritten as a small number of AND-OR interaction patterns. Based on this, we propose an efficient method to quantify the generalization power of each interaction, and we discover a distinct three-phase dynamics of the generalization power of interactions during training. In particular, the early phase of training typically removes noisy and non-generalizable interactions and learns simple and generalizable ones. The second and the third phases tend to capture increasingly complex interactions that are harder to generalize. Experimental results verify that the learning of non-generalizable interactions is the the direct cause for the gap between the training and testing losses.

We also discover that the confusing samples The above theory serves as a mathematical guarantee of a DNN, which are represented by non-generalizable to let AND-OR interactions in the logical model be roughly interactions, are determined by its low-layer parameters. In considered as primitive inference patterns equivalently used comparison, other factors, such as high-layer parameters by the DNN for inference. For example, as Figure 1 shows, and network architecture, have much less impact on the given an input prompt x ="A red apple falls to the ground composition of confusing samples. Two DNNs with different because of the pull of," the LLM generates the next token low-layer parameters usually have fully different sets of "gravity," and its inference score of token generation can confusing samples, even though they have similar performance.

In this paper, we study the generalization performance of overparameterized 3-layer NTK models. We show that, for a specific set of ground-truth functions (which we refer to as the "learnable set"), the test error of the overfitted 3-layer NTK is upper bounded by an expression that decreases with the number of neurons of the two hidden layers. Different from 2-layer NTK where there exists only one hidden-layer, the 3-layer NTK involves interactions between two hidden-layers. Our upper bound reveals that, between the two hidden-layers, the test error descends faster with respect to the number of neurons in the second hidden-layer (the one closer to the output) than with respect to that in the first hidden-layer (the one closer to the input). We also show that the learnable set of 3-layer NTK without bias is no smaller than that of 2-layer NTK models with various choices of bias in the neurons.

Quantum Machine Learning (QML) offers tremendous potential but is currently limited by the availability of qubits. We introduce an innovative approach that utilizes pre-trained neural networks to enhance Variational Quantum Circuits (VQC). This technique effectively separates approximation error from qubit count and removes the need for restrictive conditions, making QML more viable for real-world applications. Our method significantly improves parameter optimization for VQC while delivering notable gains in representation and generalization capabilities, as evidenced by rigorous theoretical analysis and extensive empirical testing on quantum dot classification tasks. Moreover, our results extend to applications such as human genome analysis, demonstrating the broad applicability of our approach. By addressing the constraints of current quantum hardware, our work paves the way for a new era of advanced QML applications, unlocking the full potential of quantum computing in fields such as machine learning, materials science, medicine, mimetics, and various interdisciplinary areas.

This paper presents a method to evaluate the alignment between the decision-making logic of Large Language Models (LLMs) and human cognition in a case study on legal LLMs. Unlike traditional evaluations on language generation results, we propose to evaluate the correctness of the detailed decision-making logic of an LLM behind its seemingly correct outputs, which represents the core challenge for an LLM to earn human trust. To this end, we quantify the interactions encoded by the LLM as primitive decision-making logic, because recent theoretical achievements have proven several mathematical guarantees of the faithfulness of the interaction-based explanation. We design a set of metrics to evaluate the detailed decision-making logic of LLMs. Experiments show that even when the language generation results appear correct, a significant portion of the internal inference logic contains notable issues.

Numerical solvers of Partial Differential Equations (PDEs) are of fundamental significance to science and engineering. To date, the historical reliance on legacy techniques has circumscribed possible integration of big data knowledge and exhibits sub-optimal efficiency for certain PDE formulations, while data-driven neural methods typically lack mathematical guarantee of convergence and correctness. This paper articulates a mathematically rigorous neural solver for linear PDEs. The proposed UGrid solver, built upon the principled integration of U-Net and MultiGrid, manifests a mathematically rigorous proof of both convergence and correctness, and showcases high numerical accuracy, as well as strong generalization power to various input geometry/values and multiple PDE formulations. In addition, we devise a new residual loss metric, which enables unsupervised training and affords more stability and a larger solution space over the legacy losses.

This paper investigates the dynamics of a deep neural network (DNN) learning interactions. Previous studies have discovered and mathematically proven that given each input sample, a well-trained DNN usually only encodes a small number of interactions (non-linear relationships) between input variables in the sample. A series of theorems have been derived to prove that we can consider the DNN's inference equivalent to using these interactions as primitive patterns for inference. In this paper, we discover the DNN learns interactions in two phases. The first phase mainly penalizes interactions of medium and high orders, and the second phase mainly learns interactions of gradually increasing orders. We can consider the two-phase phenomenon as the starting point of a DNN learning over-fitted features. Such a phenomenon has been widely shared by DNNs with various architectures trained for different tasks. Therefore, the discovery of the two-phase dynamics provides a detailed mechanism for how a DNN gradually learns different inference patterns (interactions). In particular, we have also verified the claim that high-order interactions have weaker generalization power than low-order interactions. Thus, the discovered two-phase dynamics also explains how the generalization power of a DNN changes during the training process.

Faithfully summarizing the knowledge encoded by a deep neural network (DNN) into a few symbolic primitive patterns without losing much information represents a core challenge in explainable AI. To this end, Ren et al. (2023c) have derived a series of theorems to prove that the inference score of a DNN can be explained as a small set of interactions between input variables. However, the lack of generalization power makes it still hard to consider such interactions as faithful primitive patterns encoded by the DNN. Therefore, given different DNNs trained for the same task, we develop a new method to extract interactions that are shared by these DNNs. Experiments show that the extracted interactions can better reflect common knowledge shared by different DNNs. Explaining and quantifying the exact knowledge encoded by a deep neural network (DNN) presents a new challenge in explainable AI. Previous studies mainly visualized patterns encoded by DNNs (Bau et al., 2017; Kim et al., 2018) and estimated a saliency map on input variables (Simonyan et al., 2013; R. Selvaraju et al., 2017). However, a new question is that can we formulate the implicit knowledge encoded by the DNN as explicit and symbolic primitive patterns? In fact, we hope these primitive patterns serve as elementary units for inference, just like concepts in human cognition. However, there is no widely accepted way to define the concept encoded by a DNN, because we cannot mathematically define/formulate the exact concept in human cognition. Nevertheless, if we ignore cognitive issues, Ren et al. (2023c); Li & Zhang (2023b) have derived a series of theorems as convincing evidence to take interactions as symbolic primitives encoded by a DNN.