Daily Papers

The ability of neural networks to represent more features than neurons makes interpreting them challenging. This phenomenon, known as superposition, has spurred efforts to find architectures that are more interpretable than standard multilayer perceptrons (MLPs) with elementwise activation functions. In this note, I examine bilinear layers, which are a type of MLP layer that are mathematically much easier to analyze while simultaneously performing better than standard MLPs. Although they are nonlinear functions of their input, I demonstrate that bilinear layers can be expressed using only linear operations and third order tensors. We can integrate this expression for bilinear layers into a mathematical framework for transformer circuits, which was previously limited to attention-only transformers. These results suggest that bilinear layers are easier to analyze mathematically than current architectures and thus may lend themselves to deeper safety insights by allowing us to talk more formally about circuits in neural networks. Additionally, bilinear layers may offer an alternative path for mechanistic interpretability through understanding the mechanisms of feature construction instead of enumerating a (potentially exponentially) large number of features in large models.

A mechanistic understanding of how MLPs do computation in deep neural networks remains elusive. Current interpretability work can extract features from hidden activations over an input dataset but generally cannot explain how MLP weights construct features. One challenge is that element-wise nonlinearities introduce higher-order interactions and make it difficult to trace computations through the MLP layer. In this paper, we analyze bilinear MLPs, a type of Gated Linear Unit (GLU) without any element-wise nonlinearity that nevertheless achieves competitive performance. Bilinear MLPs can be fully expressed in terms of linear operations using a third-order tensor, allowing flexible analysis of the weights. Analyzing the spectra of bilinear MLP weights using eigendecomposition reveals interpretable low-rank structure across toy tasks, image classification, and language modeling. We use this understanding to craft adversarial examples, uncover overfitting, and identify small language model circuits directly from the weights alone. Our results demonstrate that bilinear layers serve as an interpretable drop-in replacement for current activation functions and that weight-based interpretability is viable for understanding deep-learning models.

We provide a full characterisation of all of the possible group equivariant neural networks whose layers are some tensor power of R^{n} for three symmetry groups that are missing from the machine learning literature: O(n), the orthogonal group; SO(n), the special orthogonal group; and Sp(n), the symplectic group. In particular, we find a spanning set of matrices for the learnable, linear, equivariant layer functions between such tensor power spaces in the standard basis of R^{n} when the group is O(n) or SO(n), and in the symplectic basis of R^{n} when the group is Sp(n).

Properties such as composability and automatic differentiation made artificial neural networks a pervasive tool in applications. Tackling more challenging problems caused neural networks to progressively become more complex and thus difficult to define from a mathematical perspective. We present a general definition of linear layer arising from a categorical framework based on the notions of integration theory and parametric spans. This definition generalizes and encompasses classical layers (e.g., dense, convolutional), while guaranteeing existence and computability of the layer's derivatives for backpropagation.

The learnable, linear neural network layers between tensor power spaces of R^{n} that are equivariant to the orthogonal group, O(n), the special orthogonal group, SO(n), and the symplectic group, Sp(n), were characterised in arXiv:2212.08630. We present an algorithm for multiplying a vector by any weight matrix for each of these groups, using category theoretic constructions to implement the procedure. We achieve a significant reduction in computational cost compared with a naive implementation by making use of Kronecker product matrices to perform the multiplication. We show that our approach extends to the symmetric group, S_n, recovering the algorithm of arXiv:2303.06208 in the process.

We provide a full characterisation of all of the possible alternating group (A_n) equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a basis of matrices for the learnable, linear, A_n-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}. We also describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

We show how the Schur-Weyl duality that exists between the partition algebra and the symmetric group results in a stronger theoretical foundation for characterising all of the possible permutation equivariant neural networks whose layers are some tensor power of the permutation representation M_n of the symmetric group S_n. In doing so, we unify two separate bodies of literature, and we correct some of the major results that are now widely quoted by the machine learning community. In particular, we find a basis of matrices for the learnable, linear, permutation equivariant layer functions between such tensor power spaces in the standard basis of M_n by using an elegant graphical representation of a basis of set partitions for the partition algebra and its related vector spaces. Also, we show how we can calculate the number of weights that must appear in these layer functions by looking at certain paths through the McKay quiver for M_n. Finally, we describe how our approach generalises to the construction of neural networks that are equivariant to local symmetries.

For any graph G having n vertices and its automorphism group Aut(G), we provide a full characterisation of all of the possible Aut(G)-equivariant neural networks whose layers are some tensor power of R^{n}. In particular, we find a spanning set of matrices for the learnable, linear, Aut(G)-equivariant layer functions between such tensor power spaces in the standard basis of R^{n}.

Neural networks have shown tremendous growth in recent years to solve numerous problems. Various types of neural networks have been introduced to deal with different types of problems. However, the main goal of any neural network is to transform the non-linearly separable input data into more linearly separable abstract features using a hierarchy of layers. These layers are combinations of linear and nonlinear functions. The most popular and common non-linearity layers are activation functions (AFs), such as Logistic Sigmoid, Tanh, ReLU, ELU, Swish and Mish. In this paper, a comprehensive overview and survey is presented for AFs in neural networks for deep learning. Different classes of AFs such as Logistic Sigmoid and Tanh based, ReLU based, ELU based, and Learning based are covered. Several characteristics of AFs such as output range, monotonicity, and smoothness are also pointed out. A performance comparison is also performed among 18 state-of-the-art AFs with different networks on different types of data. The insights of AFs are presented to benefit the researchers for doing further research and practitioners to select among different choices. The code used for experimental comparison is released at: https://github.com/shivram1987/ActivationFunctions.

This paper introduces a new parameterization of deep neural networks (both fully-connected and convolutional) with guaranteed ell^2 Lipschitz bounds, i.e. limited sensitivity to input perturbations. The Lipschitz guarantees are equivalent to the tightest-known bounds based on certification via a semidefinite program (SDP). We provide a ``direct'' parameterization, i.e., a smooth mapping from mathbb R^N onto the set of weights satisfying the SDP-based bound. Moreover, our parameterization is complete, i.e. a neural network satisfies the SDP bound if and only if it can be represented via our parameterization. This enables training using standard gradient methods, without any inner approximation or computationally intensive tasks (e.g. projections or barrier terms) for the SDP constraint. The new parameterization can equivalently be thought of as either a new layer type (the sandwich layer), or a novel parameterization of standard feedforward networks with parameter sharing between neighbouring layers. A comprehensive set of experiments on image classification shows that sandwich layers outperform previous approaches on both empirical and certified robust accuracy. Code is available at https://github.com/acfr/LBDN.

This work studies the combinatorial optimization problem of finding an optimal core tensor shape, also called multilinear rank, for a size-constrained Tucker decomposition. We give an algorithm with provable approximation guarantees for its reconstruction error via connections to higher-order singular values. Specifically, we introduce a novel Tucker packing problem, which we prove is NP-hard, and give a polynomial-time approximation scheme based on a reduction to the 2-dimensional knapsack problem with a matroid constraint. We also generalize our techniques to tree tensor network decompositions. We implement our algorithm using an integer programming solver, and show that its solution quality is competitive with (and sometimes better than) the greedy algorithm that uses the true Tucker decomposition loss at each step, while also running up to 1000x faster.

Quantizing large language models has become a standard way to reduce their memory and computational costs. Typically, existing methods focus on breaking down the problem into individual layer-wise sub-problems, and minimizing per-layer error, measured via various metrics. Yet, this approach currently lacks theoretical justification and the metrics employed may be sub-optimal. In this paper, we present a "linearity theorem" establishing a direct relationship between the layer-wise ell_2 reconstruction error and the model perplexity increase due to quantization. This insight enables two novel applications: (1) a simple data-free LLM quantization method using Hadamard rotations and MSE-optimal grids, dubbed HIGGS, which outperforms all prior data-free approaches such as the extremely popular NF4 quantized format, and (2) an optimal solution to the problem of finding non-uniform per-layer quantization levels which match a given compression constraint in the medium-bitwidth regime, obtained by reduction to dynamic programming. On the practical side, we demonstrate improved accuracy-compression trade-offs on Llama-3.1 and 3.2-family models, as well as on Qwen-family models. Further, we show that our method can be efficiently supported in terms of GPU kernels at various batch sizes, advancing both data-free and non-uniform quantization for LLMs.

Designing machine learning architectures for processing neural networks in their raw weight matrix form is a newly introduced research direction. Unfortunately, the unique symmetry structure of deep weight spaces makes this design very challenging. If successful, such architectures would be capable of performing a wide range of intriguing tasks, from adapting a pre-trained network to a new domain to editing objects represented as functions (INRs or NeRFs). As a first step towards this goal, we present here a novel network architecture for learning in deep weight spaces. It takes as input a concatenation of weights and biases of a pre-trained MLP and processes it using a composition of layers that are equivariant to the natural permutation symmetry of the MLP's weights: Changing the order of neurons in intermediate layers of the MLP does not affect the function it represents. We provide a full characterization of all affine equivariant and invariant layers for these symmetries and show how these layers can be implemented using three basic operations: pooling, broadcasting, and fully connected layers applied to the input in an appropriate manner. We demonstrate the effectiveness of our architecture and its advantages over natural baselines in a variety of learning tasks.

We focus on addressing the dense backward propagation issue for training efficiency of N:M fine-grained sparsity that preserves at most N out of M consecutive weights and achieves practical speedups supported by the N:M sparse tensor core. Therefore, we present a novel method of Bi-directional Masks (Bi-Mask) with its two central innovations in: 1) Separate sparse masks in the two directions of forward and backward propagation to obtain training acceleration. It disentangles the forward and backward weight sparsity and overcomes the very dense gradient computation. 2) An efficient weight row permutation method to maintain performance. It picks up the permutation candidate with the most eligible N:M weight blocks in the backward to minimize the gradient gap between traditional uni-directional masks and our bi-directional masks. Compared with existing uni-directional scenario that applies a transposable mask and enables backward acceleration, our Bi-Mask is experimentally demonstrated to be more superior in performance. Also, our Bi-Mask performs on par with or even better than methods that fail to achieve backward acceleration. Project of this paper is available at https://github.com/zyxxmu/Bi-Mask.

Deep learning optimizers are often motivated through a mix of convex and approximate second-order theory. We select three such methods -- Adam, Shampoo and Prodigy -- and argue that each method can instead be understood as a squarely first-order method without convexity assumptions. In fact, after switching off exponential moving averages, each method is equivalent to steepest descent under a particular norm. By generalizing this observation, we chart a new design space for training algorithms. Different operator norms should be assigned to different tensors based on the role that the tensor plays within the network. For example, while linear and embedding layers may have the same weight space of R^{mtimes n}, these layers play different roles and should be assigned different norms. We hope that this idea of carefully metrizing the neural architecture might lead to more stable, scalable and indeed faster training.

Dense linear layers are the dominant computational bottleneck in foundation models. Identifying more efficient alternatives to dense matrices has enormous potential for building more compute-efficient models, as exemplified by the success of convolutional networks in the image domain. In this work, we systematically explore structured matrices as replacements for dense matrices. We show that different structures often require drastically different initialization scales and learning rates, which are crucial to performance, especially as models scale. Using insights from the Maximal Update Parameterization, we determine the optimal scaling for initialization and learning rates of these unconventional layers. Finally, we measure the scaling laws of different structures to compare how quickly their performance improves with compute. We propose a novel matrix family containing Monarch matrices, the Block Tensor-Train (BTT), which we show performs better than dense matrices for the same compute on multiple tasks. On CIFAR-10/100 with augmentation, BTT achieves exponentially lower training loss than dense when training MLPs and ViTs. BTT matches dense ViT-S/32 performance on ImageNet-1k with 3.8 times less compute and is more efficient than dense for training small GPT-2 language models.

In this work, we consider the optimization process of minibatch stochastic gradient descent (SGD) on a 2-layer neural network with data separated by a quadratic ground truth function. We prove that with data drawn from the d-dimensional Boolean hypercube labeled by the quadratic ``XOR'' function y = -x_ix_j, it is possible to train to a population error o(1) with d :polylog(d) samples. Our result considers simultaneously training both layers of the two-layer-neural network with ReLU activations via standard minibatch SGD on the logistic loss. To our knowledge, this work is the first to give a sample complexity of O(d) for efficiently learning the XOR function on isotropic data on a standard neural network with standard training. Our main technique is showing that the network evolves in two phases: a signal-finding phase where the network is small and many of the neurons evolve independently to find features, and a signal-heavy phase, where SGD maintains and balances the features. We leverage the simultaneous training of the layers to show that it is sufficient for only a small fraction of the neurons to learn features, since those neurons will be amplified by the simultaneous growth of their second layer weights.

In this paper, we propose a novel Hadamard Transform (HT)-based neural network layer for hybrid quantum-classical computing. It implements the regular convolutional layers in the Hadamard transform domain. The idea is based on the HT convolution theorem which states that the dyadic convolution between two vectors is equivalent to the element-wise multiplication of their HT representation. Computing the HT is simply the application of a Hadamard gate to each qubit individually, so the HT computations of our proposed layer can be implemented on a quantum computer. Compared to the regular Conv2D layer, the proposed HT-perceptron layer is computationally more efficient. Compared to a CNN with the same number of trainable parameters and 99.26\% test accuracy, our HT network reaches 99.31\% test accuracy with 57.1\% MACs reduced in the MNIST dataset; and in our ImageNet-1K experiments, our HT-based ResNet-50 exceeds the accuracy of the baseline ResNet-50 by 0.59\% center-crop top-1 accuracy using 11.5\% fewer parameters with 12.6\% fewer MACs.

Tensorial neural networks (TNNs) combine the successes of multilinear algebra with those of deep learning to enable extremely efficient reduced-order models of high-dimensional problems. Here, I describe a deep neural network architecture that fuses multiple TNNs into a larger network, intended to solve a broader class of problems than a single TNN. I evaluate this architecture, referred to as a "stacked tensorial neural network" (STNN), on a parametric PDE with three independent variables and three parameters. The three parameters correspond to one PDE coefficient and two quantities describing the domain geometry. The STNN provides an accurate reduced-order description of the solution manifold over a wide range of parameters. There is also evidence of meaningful generalization to parameter values outside its training data. Finally, while the STNN architecture is relatively simple and problem agnostic, it can be regularized to incorporate problem-specific features like symmetries and physical modeling assumptions.

Quantized neural networks employ reduced precision representations for both weights and activations. This quantization process significantly reduces the memory requirements and computational complexity of the network. Binary Neural Networks (BNNs) are the extreme quantization case, representing values with just one bit. Since the sign function is typically used to map real values to binary values, smooth approximations are introduced to mimic the gradients during error backpropagation. Thus, the mismatch between the forward and backward models corrupts the direction of the gradient, causing training inconsistency problems and performance degradation. In contrast to current BNN approaches, we propose to employ a binary periodic (BiPer) function during binarization. Specifically, we use a square wave for the forward pass to obtain the binary values and employ the trigonometric sine function with the same period of the square wave as a differentiable surrogate during the backward pass. We demonstrate that this approach can control the quantization error by using the frequency of the periodic function and improves network performance. Extensive experiments validate the effectiveness of BiPer in benchmark datasets and network architectures, with improvements of up to 1% and 0.69% with respect to state-of-the-art methods in the classification task over CIFAR-10 and ImageNet, respectively. Our code is publicly available at https://github.com/edmav4/BiPer.

We present a novel application of category theory for deep learning. We show how category theory can be used to understand and work with the linear layer functions of group equivariant neural networks whose layers are some tensor power space of R^{n} for the groups S_n, O(n), Sp(n), and SO(n). By using category theoretic constructions, we build a richer structure that is not seen in the original formulation of these neural networks, leading to new insights. In particular, we outline the development of an algorithm for quickly computing the result of a vector that is passed through an equivariant, linear layer for each group in question. The success of our approach suggests that category theory could be beneficial for other areas of deep learning.

Recent works have demonstrated reasonable success of representation learning in hypercomplex space. Specifically, "fully-connected layers with Quaternions" (4D hypercomplex numbers), which replace real-valued matrix multiplications in fully-connected layers with Hamilton products of Quaternions, both enjoy parameter savings with only 1/4 learnable parameters and achieve comparable performance in various applications. However, one key caveat is that hypercomplex space only exists at very few predefined dimensions (4D, 8D, and 16D). This restricts the flexibility of models that leverage hypercomplex multiplications. To this end, we propose parameterizing hypercomplex multiplications, allowing models to learn multiplication rules from data regardless of whether such rules are predefined. As a result, our method not only subsumes the Hamilton product, but also learns to operate on any arbitrary nD hypercomplex space, providing more architectural flexibility using arbitrarily 1/n learnable parameters compared with the fully-connected layer counterpart. Experiments of applications to the LSTM and Transformer models on natural language inference, machine translation, text style transfer, and subject verb agreement demonstrate architectural flexibility and effectiveness of the proposed approach.

Despite the remarkable capabilities of deep neural networks in image recognition, the dependence on activation functions remains a largely unexplored area and has yet to be eliminated. On the other hand, Polynomial Networks is a class of models that does not require activation functions, but have yet to perform on par with modern architectures. In this work, we aim close this gap and propose MONet, which relies solely on multilinear operators. The core layer of MONet, called Mu-Layer, captures multiplicative interactions of the elements of the input token. MONet captures high-degree interactions of the input elements and we demonstrate the efficacy of our approach on a series of image recognition and scientific computing benchmarks. The proposed model outperforms prior polynomial networks and performs on par with modern architectures. We believe that MONet can inspire further research on models that use entirely multilinear operations.

Transformer layers, which use an alternating pattern of multi-head attention and multi-layer perceptron (MLP) layers, provide an effective tool for a variety of machine learning problems. As the transformer layers use residual connections to avoid the problem of vanishing gradients, they can be viewed as the numerical integration of a differential equation. In this extended abstract, we build upon this connection and propose a modification of the internal architecture of a transformer layer. The proposed model places the multi-head attention sublayer and the MLP sublayer parallel to each other. Our experiments show that this simple modification improves the performance of transformer networks in multiple tasks. Moreover, for the image classification task, we show that using neural ODE solvers with a sophisticated integration scheme further improves performance.

Efficiently capturing the long-range patterns in sequential data sources salient to a given task -- such as classification and generative modeling -- poses a fundamental challenge. Popular approaches in the space tradeoff between the memory burden of brute-force enumeration and comparison, as in transformers, the computational burden of complicated sequential dependencies, as in recurrent neural networks, or the parameter burden of convolutional networks with many or large filters. We instead take inspiration from wavelet-based multiresolution analysis to define a new building block for sequence modeling, which we call a MultiresLayer. The key component of our model is the multiresolution convolution, capturing multiscale trends in the input sequence. Our MultiresConv can be implemented with shared filters across a dilated causal convolution tree. Thus it garners the computational advantages of convolutional networks and the principled theoretical motivation of wavelet decompositions. Our MultiresLayer is straightforward to implement, requires significantly fewer parameters, and maintains at most a O(Nlog N) memory footprint for a length N sequence. Yet, by stacking such layers, our model yields state-of-the-art performance on a number of sequence classification and autoregressive density estimation tasks using CIFAR-10, ListOps, and PTB-XL datasets.

We introduce a modern Hopfield network with continuous states and a corresponding update rule. The new Hopfield network can store exponentially (with the dimension of the associative space) many patterns, retrieves the pattern with one update, and has exponentially small retrieval errors. It has three types of energy minima (fixed points of the update): (1) global fixed point averaging over all patterns, (2) metastable states averaging over a subset of patterns, and (3) fixed points which store a single pattern. The new update rule is equivalent to the attention mechanism used in transformers. This equivalence enables a characterization of the heads of transformer models. These heads perform in the first layers preferably global averaging and in higher layers partial averaging via metastable states. The new modern Hopfield network can be integrated into deep learning architectures as layers to allow the storage of and access to raw input data, intermediate results, or learned prototypes. These Hopfield layers enable new ways of deep learning, beyond fully-connected, convolutional, or recurrent networks, and provide pooling, memory, association, and attention mechanisms. We demonstrate the broad applicability of the Hopfield layers across various domains. Hopfield layers improved state-of-the-art on three out of four considered multiple instance learning problems as well as on immune repertoire classification with several hundreds of thousands of instances. On the UCI benchmark collections of small classification tasks, where deep learning methods typically struggle, Hopfield layers yielded a new state-of-the-art when compared to different machine learning methods. Finally, Hopfield layers achieved state-of-the-art on two drug design datasets. The implementation is available at: https://github.com/ml-jku/hopfield-layers

Strategies for the generation of periodic discrete structures with identical two-point correlation are developed. Starting from a pair of root structures, which are not related by translation, phase inversion or axis reflections, child structures of arbitrary resolution (i.e., pixel or voxel numbers) and number of phases (i.e., material phases/species) can be generated by means of trivial embedding based phase extension, application of kernels and/or phase coalescence, such that the generated structures inherit the two-point-correlation equivalence. Proofs of the inheritance property are provided by means of the Discrete Fourier Transform theory. A Python 3 implementation of the results is offered by the authors through the Github repository https://github.com/DataAnalyticsEngineering/EQ2PC in order to make the provided results reproducible and useful for all interested readers. Examples for the generation of structures are demonstrated, together with applications in the homogenization theory of periodic media.

Convolutional networks are large linear systems divided into layers and connected by non-linear units. These units are the "articulations" that allow the network to adapt to the input. To understand how a network manages to solve a problem we must look at the articulated decisions in entirety. If we could capture the actions of non-linear units for a particular input, we would be able to replay the whole system back and forth as if it was always linear. It would also reveal the actions of non-linearities because the resulting linear system, a Linear Interpreter, depends on the input image. We introduce a hooking layer, called a LinearScope, which allows us to run the network and the linear interpreter in parallel. Its implementation is simple, flexible and efficient. From here we can make many curious inquiries: how do these linear systems look like? When the rows and columns of the transformation matrix are images, how do they look like? What type of basis do these linear transformations rely on? The answers depend on the problems presented, through which we take a tour to some popular architectures used for classification, super-resolution (SR) and image-to-image translation (I2I). For classification we observe that popular networks use a pixel-wise vote per class strategy and heavily rely on bias parameters. For SR and I2I we find that CNNs use wavelet-type basis similar to the human visual system. For I2I we reveal copy-move and template-creation strategies to generate outputs.

We propose Geometric Clifford Algebra Networks (GCANs) for modeling dynamical systems. GCANs are based on symmetry group transformations using geometric (Clifford) algebras. We first review the quintessence of modern (plane-based) geometric algebra, which builds on isometries encoded as elements of the Pin(p,q,r) group. We then propose the concept of group action layers, which linearly combine object transformations using pre-specified group actions. Together with a new activation and normalization scheme, these layers serve as adjustable geometric templates that can be refined via gradient descent. Theoretical advantages are strongly reflected in the modeling of three-dimensional rigid body transformations as well as large-scale fluid dynamics simulations, showing significantly improved performance over traditional methods.

Variational inequalities in general and saddle point problems in particular are increasingly relevant in machine learning applications, including adversarial learning, GANs, transport and robust optimization. With increasing data and problem sizes necessary to train high performing models across various applications, we need to rely on parallel and distributed computing. However, in distributed training, communication among the compute nodes is a key bottleneck during training, and this problem is exacerbated for high dimensional and over-parameterized models. Due to these considerations, it is important to equip existing methods with strategies that would allow to reduce the volume of transmitted information during training while obtaining a model of comparable quality. In this paper, we present the first theoretically grounded distributed methods for solving variational inequalities and saddle point problems using compressed communication: MASHA1 and MASHA2. Our theory and methods allow for the use of both unbiased (such as Randk; MASHA1) and contractive (such as Topk; MASHA2) compressors. New algorithms support bidirectional compressions, and also can be modified for stochastic setting with batches and for federated learning with partial participation of clients. We empirically validated our conclusions using two experimental setups: a standard bilinear min-max problem, and large-scale distributed adversarial training of transformers.

Multi-layer perceptron (MLP) is a fundamental component of deep learning that has been extensively employed for various problems. However, recent empirical successes in MLP-based architectures, particularly the progress of the MLP-Mixer, have revealed that there is still hidden potential in improving MLPs to achieve better performance. In this study, we reveal that the MLP-Mixer works effectively as a wide MLP with certain sparse weights. Initially, we clarify that the mixing layer of the Mixer has an effective expression as a wider MLP whose weights are sparse and represented by the Kronecker product. This expression naturally defines a permuted-Kronecker (PK) family, which can be regarded as a general class of mixing layers and is also regarded as an approximation of Monarch matrices. Subsequently, because the PK family effectively constitutes a wide MLP with sparse weights, one can apply the hypothesis proposed by Golubeva, Neyshabur and Gur-Ari (2021) that the prediction performance improves as the width (sparsity) increases when the number of weights is fixed. We empirically verify this hypothesis by maximizing the effective width of the MLP-Mixer, which enables us to determine the appropriate size of the mixing layers quantitatively.

In practice, deeper networks tend to be more powerful than shallow ones, but this has not been understood theoretically. In this paper, we find the analytical solution of a three-layer network with a matrix exponential activation function, i.e., $ f(X)=W_3exp(W_2exp(W_1X)), Xin C^{dtimes d} have analytical solutions for the equations Y_1=f(X_1),Y_2=f(X_2) for X_1,X_2,Y_1,Y_2 with only invertible assumptions. Our proof shows the power of depth and the use of a non-linear activation function, since one layer network can only solve one equation,i.e.,Y=WX$.

Recent advancements in visualizing deep neural networks provide insights into their structures and mesh extraction from Continuous Piecewise Affine (CPWA) functions. Meanwhile, developments in neural surface representation learning incorporate non-linear positional encoding, addressing issues like spectral bias; however, this poses challenges in applying mesh extraction techniques based on CPWA functions. Focusing on trilinear interpolating methods as positional encoding, we present theoretical insights and an analytical mesh extraction, showing the transformation of hypersurfaces to flat planes within the trilinear region under the eikonal constraint. Moreover, we introduce a method for approximating intersecting points among three hypersurfaces contributing to broader applications. We empirically validate correctness and parsimony through chamfer distance and efficiency, and angular distance, while examining the correlation between the eikonal loss and the planarity of the hypersurfaces.

We define the bicategory of Graph Convolutional Neural Networks GCNN_n for an arbitrary graph with n nodes. We show it can be factored through the already existing categorical constructions for deep learning called Para and Lens with the base category set to the CoKleisli category of the product comonad. We prove that there exists an injective-on-objects, faithful 2-functor GCNN_n to Para(CoKl(R^{n times n} times -)). We show that this construction allows us to treat the adjacency matrix of a GCNN as a global parameter instead of a a local, layer-wise one. This gives us a high-level categorical characterisation of a particular kind of inductive bias GCNNs possess. Lastly, we hypothesize about possible generalisations of GCNNs to general message-passing graph neural networks, connections to equivariant learning, and the (lack of) functoriality of activation functions.

Normalization layers and activation functions are fundamental components in deep networks and typically co-locate with each other. Here we propose to design them using an automated approach. Instead of designing them separately, we unify them into a single tensor-to-tensor computation graph, and evolve its structure starting from basic mathematical functions. Examples of such mathematical functions are addition, multiplication and statistical moments. The use of low-level mathematical functions, in contrast to the use of high-level modules in mainstream NAS, leads to a highly sparse and large search space which can be challenging for search methods. To address the challenge, we develop efficient rejection protocols to quickly filter out candidate layers that do not work well. We also use multi-objective evolution to optimize each layer's performance across many architectures to prevent overfitting. Our method leads to the discovery of EvoNorms, a set of new normalization-activation layers with novel, and sometimes surprising structures that go beyond existing design patterns. For example, some EvoNorms do not assume that normalization and activation functions must be applied sequentially, nor need to center the feature maps, nor require explicit activation functions. Our experiments show that EvoNorms work well on image classification models including ResNets, MobileNets and EfficientNets but also transfer well to Mask R-CNN with FPN/SpineNet for instance segmentation and to BigGAN for image synthesis, outperforming BatchNorm and GroupNorm based layers in many cases.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

Imposing orthogonality on the layers of neural networks is known to facilitate the learning by limiting the exploding/vanishing of the gradient; decorrelate the features; improve the robustness. This paper studies the theoretical properties of orthogonal convolutional layers.We establish necessary and sufficient conditions on the layer architecture guaranteeing the existence of an orthogonal convolutional transform. The conditions prove that orthogonal convolutional transforms exist for almost all architectures used in practice for 'circular' padding.We also exhibit limitations with 'valid' boundary conditions and 'same' boundary conditions with zero-padding.Recently, a regularization term imposing the orthogonality of convolutional layers has been proposed, and impressive empirical results have been obtained in different applications (Wang et al. 2020).The second motivation of the present paper is to specify the theory behind this.We make the link between this regularization term and orthogonality measures. In doing so, we show that this regularization strategy is stable with respect to numerical and optimization errors and that, in the presence of small errors and when the size of the signal/image is large, the convolutional layers remain close to isometric.The theoretical results are confirmed with experiments and the landscape of the regularization term is studied. Experiments on real data sets show that when orthogonality is used to enforce robustness, the parameter multiplying the regularization termcan be used to tune a tradeoff between accuracy and orthogonality, for the benefit of both accuracy and robustness.Altogether, the study guarantees that the regularization proposed in Wang et al. (2020) is an efficient, flexible and stable numerical strategy to learn orthogonal convolutional layers.

We give a conceptual treatment of the notion of joints, marginals, and independence in the setting of categorical probability. This is achieved by endowing the usual probability monads (like the Giry monad) with a monoidal and an opmonoidal structure, mutually compatible (i.e. a bimonoidal structure). If the underlying monoidal category is cartesian monoidal, a bimonoidal structure is given uniquely by a commutative strength. However, if the underlying monoidal category is not cartesian monoidal, a strength is not enough to guarantee all the desired properties of joints and marginals. A bimonoidal structure is then the correct requirement for the more general case. We explain the theory and the operational interpretation, with the help of the graphical calculus for monoidal categories. We give a definition of stochastic independence based on the bimonoidal structure, compatible with the intuition and with other approaches in the literature for cartesian monoidal categories. We then show as an example that the Kantorovich monad on the category of complete metric spaces is a bimonoidal monad for a non-cartesian monoidal structure.

Warm-sector heavy rainfall often occurs along the coast of South China, and it is usually localized and long-lasting, making it challenging to predict. High-resolution numerical weather prediction (NWP) models are increasingly used to better resolve topographic features and forecast such high-impact weather events. However, when the grid spacing becomes comparable to the length scales of convection, known as the gray zone, the turbulent eddies in the atmospheric boundary layer are only partially resolved and parameterized to some extent. Whether using a convection parameterization (CP) scheme in the gray zone remains controversial. Scale-aware CP schemes are developed to enhance the representation of convective transport within the gray zone. The multi-scale Kain-Fritsch (MSKF) scheme includes modifications that allow for its effective implementation at a grid resolution as high as 2 km. In recent years, there has been an increasing application of machine learning (ML) models to various domains of atmospheric sciences, including the replacement of physical parameterizations with ML models. This work proposes a multi-output bidirectional long short-term memory (Bi-LSTM) model as a replace the scale-aware MSKF CP scheme. The Weather Research and Forecast (WRF) model is used to generate training and testing data over South China at a horizontal resolution of 5 km. Furthermore, the WRF model is coupled with the ML based CP scheme and compared with WRF simulations with original MSKF scheme. The results demonstrate that the Bi-LSTM model can achieve high accuracy, indicating the potential use of ML models to substitute the MSKF scheme in the gray zone.

Averaging neural network parameters is an intuitive method for fusing the knowledge of two independent models. It is most prominently used in federated learning. If models are averaged at the end of training, this can only lead to a good performing model if the loss surface of interest is very particular, i.e., the loss in the midpoint between the two models needs to be sufficiently low. This is impossible to guarantee for the non-convex losses of state-of-the-art networks. For averaging models trained on vastly different datasets, it was proposed to average only the parameters of particular layers or combinations of layers, resulting in better performing models. To get a better understanding of the effect of layer-wise averaging, we analyse the performance of the models that result from averaging single layers, or groups of layers. Based on our empirical and theoretical investigation, we introduce a novel notion of the layer-wise linear connectivity, and show that deep networks do not have layer-wise barriers between them.

Transformer-based models, exemplified by GPT-3, ChatGPT, and GPT-4, have recently garnered considerable attention in both academia and industry due to their promising performance in general language tasks. Nevertheless, these models typically involve computationally encoding processes, and in some cases, decoding processes as well, both of which are fundamentally large-scale matrix multiplication. These operations bring the inevitable challenges of massive computation resources and huge memory footprint, usually requiring at least 10^23 FLOPs and hundreds of gigabytes, respectively. A common method to address this issue is to reduce the computational and memory requirements by applying layerwise quantization to the transformer, replacing the usual fp32 data type with a low-bit equivalent. Unfortunately, this method often leads to decreased model accuracy and necessitates time-consuming retraining. Such retraining not only requires fine-tuning skills but also substantial computational resources, posing challenges for users. To specifically tackle these issues, we propose BCT, a framework of blockwise compression for transformers without retraining, aiming to facilitate model deployment. Unlike layerwise compression methods, BCT achieves finer compression of the entire transformer by operating blockwise. This method mitigates data distribution deviation caused by quantization, eliminating the requirement for retraining. BCT effectively compresses all components of the model, including but not limited to the embedding, matrix multiplication, GELU, Softmax, layer normalization, and intermediate results. In a case study, an efficient model is compressed by BCT achieving up to 7.988x compression. Subsequently, we also evaluate it on several General Language Understanding Evaluation (GLUE) datasets.

Hypercomplex neural networks have proven to reduce the overall number of parameters while ensuring valuable performance by leveraging the properties of Clifford algebras. Recently, hypercomplex linear layers have been further improved by involving efficient parameterized Kronecker products. In this paper, we define the parameterization of hypercomplex convolutional layers and introduce the family of parameterized hypercomplex neural networks (PHNNs) that are lightweight and efficient large-scale models. Our method grasps the convolution rules and the filter organization directly from data without requiring a rigidly predefined domain structure to follow. PHNNs are flexible to operate in any user-defined or tuned domain, from 1D to nD regardless of whether the algebra rules are preset. Such a malleability allows processing multidimensional inputs in their natural domain without annexing further dimensions, as done, instead, in quaternion neural networks for 3D inputs like color images. As a result, the proposed family of PHNNs operates with 1/n free parameters as regards its analog in the real domain. We demonstrate the versatility of this approach to multiple domains of application by performing experiments on various image datasets as well as audio datasets in which our method outperforms real and quaternion-valued counterparts. Full code is available at: https://github.com/eleGAN23/HyperNets.

In this work, we propose a concise neural operator architecture for operator learning. Drawing an analogy with a conventional fully connected neural network, we define the neural operator as follows: the output of the i-th neuron in a nonlinear operator layer is defined by mathcal O_i(u) = sigmaleft( sum_j mathcal W_{ij} u + mathcal B_{ij}right). Here, mathcal W_{ij} denotes the bounded linear operator connecting j-th input neuron to i-th output neuron, and the bias mathcal B_{ij} takes the form of a function rather than a scalar. Given its new universal approximation property, the efficient parameterization of the bounded linear operators between two neurons (Banach spaces) plays a critical role. As a result, we introduce MgNO, utilizing multigrid structures to parameterize these linear operators between neurons. This approach offers both mathematical rigor and practical expressivity. Additionally, MgNO obviates the need for conventional lifting and projecting operators typically required in previous neural operators. Moreover, it seamlessly accommodates diverse boundary conditions. Our empirical observations reveal that MgNO exhibits superior ease of training compared to other CNN-based models, while also displaying a reduced susceptibility to overfitting when contrasted with spectral-type neural operators. We demonstrate the efficiency and accuracy of our method with consistently state-of-the-art performance on different types of partial differential equations (PDEs).

The Mixture-of-Experts (MoE) layer, a sparsely-activated model controlled by a router, has achieved great success in deep learning. However, the understanding of such architecture remains elusive. In this paper, we formally study how the MoE layer improves the performance of neural network learning and why the mixture model will not collapse into a single model. Our empirical results suggest that the cluster structure of the underlying problem and the non-linearity of the expert are pivotal to the success of MoE. To further understand this, we consider a challenging classification problem with intrinsic cluster structures, which is hard to learn using a single expert. Yet with the MoE layer, by choosing the experts as two-layer nonlinear convolutional neural networks (CNNs), we show that the problem can be learned successfully. Furthermore, our theory shows that the router can learn the cluster-center features, which helps divide the input complex problem into simpler linear classification sub-problems that individual experts can conquer. To our knowledge, this is the first result towards formally understanding the mechanism of the MoE layer for deep learning.

In this note (work in progress towards a full-length paper) we show that a family of sequence models based on recurrent linear layers~(including S4, S5, and the LRU) interleaved with position-wise multi-layer perceptrons~(MLPs) can approximate arbitrarily well any sufficiently regular non-linear sequence-to-sequence map. The main idea behind our result is to see recurrent layers as compression algorithms that can faithfully store information about the input sequence into an inner state, before it is processed by the highly expressive MLP.

In this paper we generalize and extend an idea of low-rank adaptation (LoRA) of large language models (LLMs) based on Transformer architecture. Widely used LoRA-like methods of fine-tuning LLMs are based on matrix factorization of gradient update. We introduce LoTR, a novel approach for parameter-efficient fine-tuning of LLMs which represents a gradient update to parameters in a form of tensor decomposition. Low-rank adapter for each layer is constructed as a product of three matrices, and tensor structure arises from sharing left and right multipliers of this product among layers. Simultaneous compression of a sequence of layers with low-rank tensor representation allows LoTR to archive even better parameter efficiency then LoRA especially for deep models. Moreover, the core tensor does not depend on original weight dimension and can be made arbitrary small, which allows for extremely cheap and fast downstream fine-tuning.

Pretrained foundation models offer substantial benefits for a wide range of downstream tasks, which can be one of the most potential techniques to access artificial general intelligence. However, scaling up foundation transformers for maximal task-agnostic knowledge has brought about computational challenges, especially on resource-limited devices such as mobiles. This work proposes the first Binary Pretrained Foundation Transformer (BiPFT) for natural language understanding (NLU) tasks, which remarkably saves 56 times operations and 28 times memory. In contrast to previous task-specific binary transformers, BiPFT exhibits a substantial enhancement in the learning capabilities of binary neural networks (BNNs), promoting BNNs into the era of pre-training. Benefiting from extensive pretraining data, we further propose a data-driven binarization method. Specifically, we first analyze the binarization error in self-attention operations and derive the polynomials of binarization error. To simulate full-precision self-attention, we define binarization error as binarization residual polynomials, and then introduce low-rank estimators to model these polynomials. Extensive experiments validate the effectiveness of BiPFTs, surpassing task-specific baseline by 15.4% average performance on the GLUE benchmark. BiPFT also demonstrates improved robustness to hyperparameter changes, improved optimization efficiency, and reduced reliance on downstream distillation, which consequently generalize on various NLU tasks and simplify the downstream pipeline of BNNs. Our code and pretrained models are publicly available at https://github.com/Xingrun-Xing/BiPFT.

Efficiently serving neural network models with low latency is becoming more challenging due to increasing model complexity and parameter count. Model quantization offers a solution which simultaneously reduces memory footprint and compute requirements. However, aggressive quantization may lead to an unacceptable loss in model accuracy owing to differences in sensitivity to numerical imperfection across different layers in the model. To address this challenge, we propose a mixed-precision post training quantization (PTQ) approach that assigns different numerical precisions to tensors in a network based on their specific needs, for a reduced memory footprint and improved latency while preserving model accuracy. Previous works rely on layer-wise Hessian information to determine numerical precision, but as we demonstrate, Hessian estimation is typically insufficient in determining an effective ordering of layer sensitivities. We address this by augmenting the estimated Hessian with additional information to capture inter-layer dependencies. We demonstrate that this consistently improves PTQ performance along the accuracy-latency Pareto frontier across multiple models. Our method combines second-order information and inter-layer dependencies to guide a bisection search, finding quantization configurations within a user-configurable model accuracy degradation range. We evaluate the effectiveness of our method on the ResNet50, MobileNetV2, and BERT models. Our experiments demonstrate latency reductions compared to a 16-bit baseline of 25.48%, 21.69%, and 33.28% respectively, while maintaining model accuracy to within 99.99% of the baseline model.