# attentionbased_neural_cellular_automata__722a13c3.pdf Attention-based Neural Cellular Automata Mattie Tesfaldet Mc Gill University, Mila Derek Nowrouzezahrai Mc Gill University, Mila Christopher Pal Polytechnique Montréal, Mila Recent extensions of Cellular Automata (CA) have incorporated key ideas from modern deep learning, dramatically extending their capabilities and catalyzing a new family of Neural Cellular Automata (NCA) techniques. Inspired by Transformer-based architectures, our work presents a new class of attention-based NCAs formed using a spatially localized yet globally organized self-attention scheme. We introduce an instance of this class named Vision Transformer Cellular Automata (Vi TCA). We present quantitative and qualitative results on denoising autoencoding across six benchmark datasets, comparing Vi TCA to a U-Net, a U-Net-based CA baseline (UNet CA), and a Vision Transformer (Vi T). When comparing across architectures configured to similar parameter complexity, Vi TCA architectures yield superior performance across all benchmarks and for nearly every evaluation metric. We present an ablation study on various architectural configurations of Vi TCA, an analysis of its effect on cell states, and an investigation on its inductive biases. Finally, we examine its learned representations via linear probes on its converged cell state hidden representations, yielding, on average, superior results when compared to our U-Net, Vi T, and UNet CA baselines. 1 Introduction Figure 1: Vi T vs. Vi TCA for denoising Tiny Image Net [49] validation set images with 2 2 pixel masks covering 75% of the image. Top-to-bottom: noisy input, Vi T, Vi TCA, and ground truth. Recent developments at the intersection of two foundational ideas Artificial Neural Networks (ANNs) and Cellular Automata (CA) have led to new approaches for constructing Neural Cellular Automata (NCA). These advances have integrated ideas such as variational inference [7], U-Nets [26], and Graph Neural Networks (GNNs) [15] with promising results on problems ranging from image synthesis [7, 20, 21] to Reinforcement Learning (RL) [6, 22]. Transformers are another significant development in deep learning [41], but, until now, have not been examined under an NCA setting. Vision Transformers (Vi Ts) [13] have emerged as a competitive alternative to Convolutional Neural Network (CNN) [56] architectures for computer vision, such as Residual Networks (Res Nets) [45]. Vi Ts leverage the self-attention mechanisms of original Transformers [41], which have emerged as the dominant approach for sequence modelling in recent years. Our work combines foundational ideas from Transformers and Vi Ts, leading to a new class of NCAs: Vision Transformer Cellular Automata (Vi TCA). Canada CIFAR AI Chair 36th Conference on Neural Information Processing Systems (Neur IPS 2022). Figure 2: Global self-organization manifested within localized self-attention. Despite operating in spatially local neighbourhoods about a cell, over time the localized (multi-head) self-attention in Vi TCA experiences a global self-organization admitted by its NCA nature. This circumvents the quadratic complexity of explicit global self-attention (w.r.t. input size) with a linear amortization over time (recurrent CA iterations), enabling effective per-pixel dense processing. Middle: visualizing local attention maps about each cell as colour-coded splats blended together in overlapping regions, producing a splat map [58]. Left, right: Vi TCA iterations on a cell grid, updated from a seed state to a converged state, given a noisy input image to denoise. For each head of the cells local attention maps, there is global agreement on the types of features to attend to (e.g., foreground contours, noise, background). Enveloping Vi T by the NCA paradigm dramatically improves its output fidelity. An effective and ubiquitous Transformer-based learning technique for Natural Language Processing (NLP) pre-training is the unsupervised task of Masked Language Modelling (MLM), popularized by the BERT language model [34]. The success of MLM-based techniques has similarly inspired recent work re-examining the classical formulation of Denoising Autoencoders (DAEs) [51], but for Vi Ts [3, 13, 28], introducing tasks such as Masked Image Encoding [16] and Masked Feature Prediction [24] for image and video modelling, respectively. This simple yet highly-scalable strategy of masked-based unsupervised pre-training has yielded promising transfer learning results on visionbased downstream tasks such as object detection and segmentation, image classification, and action detection, even outperforming supervised pre-training [16, 24]. We examine training methodologies for Vi TCA within a DAE setting and perform extensive controlled experiments benchmarking these formulations against modern state of the art architectures, with favourable outcomes, e.g., Fig. 1. Our contributions are as follows: first to the best of our knowledge our work is the first to extend NCA methodologies with key Transformer mechanisms, i.e., self-attention and positional encoding (and embedding), with the beneficial side-effect of circumventing the quadratic complexity of self-attention; second, our Vi TCA formulation allows for lower model complexity (by limiting Vi T depth) while retaining expressivity through CA iterations on a controlled state all with the same encoder weights. This yields a demonstrably more parameter-efficient [20] Vi T-based model. Importantly, Vi TCA mitigates the problems associated with the explicit tuning of Vi T depth originally needed to improve performance (i.e., we use a depth of 1). With Vi TCA, we simply iterate until cell state convergence. Since Vi T (and by extension, Vi TCA) employs Layer Normalization (LN) [43] at each stage of its processing, it is a fairly contractive model capable of fixed-point convergence guarantees [32]. In relation to our first contribution, Vi TCA respects CA requirements, most importantly that computations remain localized about a cell and its neighbourhood. As such, we modify the global self-attention mechanisms of a Vi T to respect this locality requirement (Fig. 2). Localized selfattention is not a new idea [4, 12, 19, 27]; however, because cells contain state information that depends on its previous state, over CA iterations the effective receptive field of Vi TCA s localized self-attention grows increasingly larger until eventually incorporating information implicitly across all cells. Thus, admitting global propagation of information from spatially localized self-attention. Moreover, due to the self-organizing nature of NCAs, self-organization also manifests itself within the localized self-attention, resulting in a globally agreed-upon arrangement of local self-attention. Thus, circumventing the quadratic complexity of explicit global self-attention (w.r.t. the input size) Figure 3: Computational overview. NCAs use a stateful lattice of cells, each storing information along channels, to promote desired behaviour over the course of an evolutionary cycle. Starting from an initial seed, each cell state evolves at discrete time steps according to a homogeneous, learned update rule applied either synchronously or asynchronously (σ). This update depends on the current cell state and that of its neighbours (pictured is the Moore neighbourhood [1]). In Vi TCA, each cell is represented as a vector where the first Ci PHPW channels contain a PH PW noisy input image patch (mask(x)), the next Co PHPW channels contain the current output patch (zt o), the following Ch channels contain undefined data hidden from the loss that can be used to encode additional information (zt h), and (optionally) the remaining CγPHPW channels contain positional information (γ). The update rule (F ) is a modified Vi T [13] whose self-attention mechanism is locally constrained to each cell s neighbourhood (localize). through a linear amortization over time, and increasing the feasibility of per-pixel dense processing (as we demonstrate). This globally consistent and complex behaviour, which arises from strictly local interactions, is a unique feature of NCAs and confers performance benefits which we observe both qualitatively and quantitatively when comparing Vi T and Vi TCA for denoising autoencoding. 2 Background and related work Neural Cellular Automata. Cellular Automata are algorithmic processes motivated by the biological behaviours of cellular growth and, as such, are capable of producing complex emergent (global) dynamics from the iterative application of comparatively simple (localized) rules [60]. Neural Cellular Automata present a more general CA formulation, where the evolving cell states are represented as (typically low-dimensional) vectors and the update rule dictating their evolution is a differentiable function whose parameters are learned through backpropagation from a loss, rather than a handcrafted set of rules [30, 35, 59]. Neural net-based formulations of CAs in the Neur IPS community can be traced back to the early work of [59], where only small and simple models were examined. Recent formulations of NCAs have shown that when leveraging the power of deep learning techniques enabled by advances in hardware capabilities namely highly-parallelizable differentiable operations implemented on GPUs NCAs can be tuned to learn surprisingly complex desired behaviour, such as semantic segmentation [31]; common RL tasks such as cart-pole balancing [22], 3D locomotion [6], and Atari game playing [6]; and image synthesis [7, 20, 21]. Although these recent formulations rely on familiar compositions of convolutions and non-linear functions, it is important to highlight that NCAs are fundamentally not equivalent to very-deep CNNs (vs. [35]), or any other feedforward architecture (e.g., Res Nets [45]), particularly, in the same way that a Recurrent Neural Network (RNN) is not equivalent: CNNs and other feedforward architectures induce a directed acyclic computation graph (i.e., a finite impulse response), whereas NCAs (and RNNs) induce a directed cyclic computation graph (i.e., an infinite impulse response), where stateful data can additionally be manipulated using (learned) feedback loops and/or time-delayed controls. As such, NCAs can be viewed as a type of RNN, and both (N)CAs and RNNs are known to be Turing complete [11, 54, 57, 59].2 Vision Transformers. Vision Transformers [13] are an adaptation of Transformers [41] to visionbased tasks like image classification. In contrast to networks built from convolutional layers, Vi Ts rely on self-attention mechanisms operating on tokenized inputs. Specifically, input images are divided into non-overlapping patches, then fed to a Transformer after undergoing a linear patch projection with an embedding matrix. While Vi Ts provide competitive image classification performance, the 2In the case of (N)CAs, a Turing complete example is the Rule 110 elementary CA [11, 54] quadratic computational scaling of global self-attention limits their applicability in high-dimensional domains, e.g., per-pixel dense processing. Recent developments have attempted to alleviate such efficiency limitations [9, 10, 14, 17], one notable example being Perceiver IO [5, 8] with its use of cross-attention. We refer interested readers to a comprehensive survey on Vi Ts [18]. 3 Vision Transformer Cellular Automata (Vi TCA) Building upon NCAs and Vi Ts, we propose a new class of attention-based NCAs formed using a spatially localized yet globally organized self-attention scheme. We detail an instance of this class, Vi TCA, by first reviewing its backbone Vi T architecture before describing the pool sampling -based training process for the Vi TCA update rule (see overview in Fig. 3). Input tokenization. Vi T starts by dividing a Ci H W input image X into N non-overlapping PH PW patches (16 16 in the original work [13]), followed by a linear projection of the flattened image patches with an embedding matrix E 2 RL d (Fig. 3 embed), where L = Ci PHPW , to produce initial tokens T02RN d. Next, a handcrafted positional encoding [41] or learned positional embedding γ 2RN d [13] is added to tokens to encode positional information and break permutation invariance. Finally, a learnable class token is appended to the token sequence, resulting with T 2 R(N+1) d. For the purposes of our task, we omit this token in all Vi T-based models. In Vi TCA, the input to the embedding is a flattened cell grid Z2RN L where L=CP PHPW + Ch, CP =Ci + Co + Cγ, Ch is the cell hidden size, Co is the number of output image channels (one or three for grayscale or RGB), and Cγ is the positional encoding size when positional encoding is (optionally) concatenated to each cell rather than added to the tokens [29]. Multi-head self-attention (MHSA). Given a sequence of tokens T, self-attention estimates the relevance of one token to all others (e.g., which image patches are likely to appear together in an image) and aggregates this global information to update each token. This encodes each token in terms of global contextual information, and does so using three learned weight matrices: WQ 2 Rd d, WK 2 Rd d, and WV 2 Rd d. T is projected onto these weight matrices to obtain Queries Q = TWQ, Keys K=TWK, and Values V=TWV . The self-attention layer output SA2RN d is: SA = softmax Multi-head self-attention employs many sets of weight matrices, {WQi, WKi, WVi 2Rd (d/h) | i= 0, ..., (h 1)}. The outputs of h self-attention heads are concatenated into (SA0, ..., SAh 1)2RN d and projected onto a weight matrix W 2 Rd d to produce MHSA 2 RN d. Self-attention explicitly models global interactions and is more flexible than grid-based operators (e.g., convolutions) [33, 38], but its quadratic cost in time and memory limits its applicability to high resolution images. Spatially localizing self-attention. The global nature of self-attention directly conflicts with the spatial locality constraint of CAs; in response, we limit the connectivity structure of the attention operation to each cell s neighbourhood. This can be accomplished by either masking each head s attention matrix (A = softmax( ) 2 RN N in Eq. 1) with a banded matrix representing local connectivity (e.g., Fig. 3 localize), or more efficiently, A? = softmax s.t. (A0)ij = (Q)il(K)jl (2) SA? = A?V (3) with (V)jl where i={0, ..., (N 1)}, j ={(i+nw+nh), ..., i, ..., (i nw nh)}, and l={0, ..., (d 1)}, and with nw ={ b NW /2c, ..., 0, ..., b NW /2c} and nh ={ Wb NH/2c, ..., 0, ..., Wb NH/2c}. Here, we assume top-left-to-bottom-right input flattening. Instead of explicitly computing the global self-attention matrix A2RN N then masking it, this approach circumvents the O(N 2d) computation in favour of an O(NMd) alternative that indexes the necessary rows and columns during self-attention. The result is a localized self-attention matrix A? 2RN M, where M =NHNW N. As we show in our experiments, Vi TCA is still capable of global self-attention despite its localization, by leveraging stored state information across cells and their global self-organization during CA iterations (Fig. 2). Following MHSA is a multilayer perceptron (Fig. 3 MLP) with two layers and a GELU non-linearity. We apply Layer Normalization (LN) [43] before MHSA and MLP, and residual connections afterwards, forming a single encoding block. We use an MLP head (Fig. 3 head) to decode to a desired output, with LN applied to its input, finalizing the Vi TCA update rule F . In our experiments, Vi T s head decodes directly into an image output whereas Vi TCA decodes into update vectors added to cells. 3.1 Update rule training procedure To train the Vi TCA update rule, we follow a pool sampling -based training process [7, 30] along with a curriculum-based masking/noise schedule when corrupting inputs. During odd training iterations, we uniformly initialize a minibatch of cells Z= (Z1, ..., Zb) with constant values (0.5 for output channels, 0 for hidden see Appendix A.2 for alternatives), then inject the masked input mask(X) (see Sec. 4.1). After input injection, we asynchronously update cells (σ = 50% update rate) using F for T U{8, 32} recurrent iterations. We retrieve output Zo from the cell grid and apply an L1 loss against the ground truth X. We also apply overflow losses to penalize cell output values outside of [0,1] and cell hidden values outside of [-1,1]. We use L2 normalization on the gradient of each parameter in . After backpropagation, we append the updated cells and their ground truths to a pool P which we then shuffle and truncate up to the first NP elements. During even training iterations, we retrieve a minibatch of cells and their ground truths from P and process them as above. This encourages F to guide cells towards a stable fixed-point. Alg. 1 in Appendix A details this process. 4 Experiments Here we examine Vi TCA through extensive experiments. We begin with experiments for denoising autoencoding, then an ablation study followed by various qualitative analyses, before concluding with linear probing experiments on the learned representations for MNIST [50], Fashion MNIST [42], and CIFAR10 [53]. We provide an extension to our experiments in Appendix A. Baseline models and variants. Since we are performing pixel level reconstructions, we create a Vi T baseline in which the class token has been removed. This applies identically for Vi TCA. Unless otherwise stated, for our Vi T and Vi TCA models we use a patch size of 1 1 (PH =PW =1), and only a single encoding block with h=4 MHSA heads, embed size d=128, and MLP size of 128. For Vi TCA, we choose NH =3 and NW =3 (i.e., the Moore neighbourhood [1]). We also compare with a U-Net baseline similar to the original formulation [48], but based on the specific architecture from [37]. Since most of our datasets consist of 32 32 (resampled) images, we only have two downsampling steps as opposed to five. We implement a U-Net-based CA (UNet CA) baseline consisting of a modified version of our U-Net with 48 initial output feature maps as opposed to 24 and with all convolutions except the first changed to 1 1 to respect typical NCA restrictions [7, 30]. 4.1 Denoising autoencoding We compare between our baseline models and a number of Vi TCA variants in the context of denoising autoencoding. We present test set results across six benchmark datasets: a land cover classification dataset intended for representation learning (Land Cover Rep) [25], MNIST, Celeb A [47], Fashion MNIST, CIFAR10, and Tiny Image Net (a subset of Image Net [49]). All datasets consist of 32 32 resampled images except Tiny Image Net, which is at 64 64 resolution. During testing, we use all masking combinations, chosen in a fixed order, and we update cells using a fixed number of iterations (T =64). See Tab. 1 for quantitative results. Briefly mentioned in Sec. 3.1, we employ a masking strategy inspired by Curriculum Learning (CL) [23, 52] to ease training. This schedule follows a geometric progression of difficulty tied to training iterations maxing out at 10K training iterations. Specifically, masking starts at covering 25% of the input with 1 1 patches of noise (dropout for RGB inputs, Gaussian for grayscale), then at each shift in difficulty, new masking configurations are added to the list of available masking configurations in the following order: (20 20, 50%), (20 20, 75%), (21 21, 25%), (21 21, 50%), (21 21, 75%), ..., (22 22, 75%). Masking configurations are randomly chosen from this list. We initialize weights/parameters using He initialization [46], except for the final layer of CA-based models, which are initialized to zero [30]. Unless otherwise stated, we train for I =100K iterations, use a minibatch size b=32, Adam W optimizer [36], learning rate =10 3 with a cosine annealing schedule [40], pool size NP = 1024, and cell hidden channel size Ch = 32. In the case of Tiny Image Net, b = 8 to accommodate training on a single GPU (48GB Quadro RTX 8000). Training typically lasts a day at most, depending on the model. Due to the recurrent iterations required per training step, CA-based models take the longest to train. To alleviate memory limitations for some of our experiments, we use gradient checkpointing [44] during CA iterations at the cost of Land Cover Rep Celeb A MNIST U-Net 33.94 0.934 0.099 106.6K 26.23 0.906 0.075 106.6K 23.43 0.897 0.049 104.5K Vi T 30.64 0.893 0.135 83.9K 19.70 0.779 0.237 83.9K 16.02 0.631 0.254 83.4K UNet CA 33.94 0.935 0.102 54.0K 25.66 0.882 0.091 54.0K 25.61 0.929 0.034 52.0K Vi TCA 33.80 0.932 0.102 92.5K 26.53 0.913 0.066 92.5K 27.01 0.940 0.028 91.7K Vi TCA-32 34.00 0.935 0.103 92.5K 27.01 0.920 0.060 92.5K 27.68 0.946 0.026 91.7K Vi TCA-32xy 34.06 0.936 0.106 92.8K 26.75 0.898 0.072 92.8K 26.97 0.942 0.028 92.0K Vi TCA-i 33.49 0.929 0.108 54.7K 26.10 0.904 0.074 54.7K 26.03 0.930 0.033 54.3K Vi TCA-i16 33.74 0.932 0.106 54.7K 26.61 0.912 0.066 54.7K 26.42 0.935 0.031 54.3K Vi TCA-ixy 33.75 0.933 0.107 54.8K 26.51 0.894 0.076 54.8K 25.95 0.933 0.033 54.4K Vi TCA-i16xy 33.93 0.935 0.108 54.8K 26.68 0.898 0.074 54.8K 26.28 0.936 0.031 54.4K Fashion MNIST CIFAR10 Tiny Image Net U-Net 24.19 0.852 0.126 104.5K 25.62 0.855 0.131 106.6K 21.93 0.775 0.203 106.6K Vi T 16.28 0.519 0.397 83.4K 20.99 0.744 0.237 83.9K 17.80 0.598 0.355 83.9K UNet CA 23.67 0.854 0.123 52.0K 25.49 0.851 0.129 54.0K 21.78 0.773 0.204 54.0K Vi TCA 23.80 0.855 0.117 91.7K 25.61 0.856 0.127 92.5K 21.58 0.772 0.215 92.5K Vi TCA-32 24.91 0.874 0.098 91.7K 26.05 0.864 0.122 92.5K 21.94 0.781 0.202 92.5K Vi TCA-32xy 24.55 0.869 0.102 92.0K 26.14 0.866 0.120 92.8K 22.03 0.783 0.199 92.8K Vi TCA-i 22.84 0.827 0.139 54.3K 25.42 0.853 0.132 54.7K 21.75 0.776 0.211 54.7K Vi TCA-i16 23.32 0.839 0.127 54.3K 25.65 0.856 0.128 54.7K 21.72 0.774 0.213 54.7K Vi TCA-ixy 23.54 0.848 0.123 54.4K 25.85 0.861 0.125 54.8K 21.95 0.782 0.201 54.8K Vi TCA-i16xy 23.59 0.848 0.121 54.4K 25.98 0.863 0.123 54.8K 21.99 0.782 0.201 54.8K Table 1: Comparing denoising autoencoding results between baselines and Vi TCA variants. Vi TCA variants include: 32 (32 heads), 16 (16 heads), i (inverted bottleneck), xy (xy-coordinate positional encoding). Boldface and underlined values denote the best and second best results. Metrics include Peak Signal-to-Noise Ratio (PSNR; d B), Structural Similarity Index Measure (SSIM; values in [0, 1]) [55], Learned Perceptual Image Patch Similarity (LPIPS; values in [0, 1]) [39]. backpropagation duration and slight variations in gradients due to its effect on round-off propagation. We also experiment with a cell fusion and mitosis scheme as an alternative. See Appendix A for details on runtime performance, gradient checkpointing, and fusion and mitosis. Amongst baselines, Vi TCA outperforms on most metrics across the majority of datasets used (10 out of 18). Exceptions include Land Cover Rep, where UNet CA universally outperforms by a small margin, likely due to the texture-dominant imagery being amenable to convolutions. Notably, Vi TCA strongly outperforms on MNIST. Although MNIST is a trivial dataset for common tasks such as classification, our masking/noise strategy turns it into a challenging dataset for denoising autoencoding, e.g., it is difficult for even a human to classify a 32 32 MNIST digit 75% corrupted by 4 4 patches of Gaussian noise. We hypothesize that when compared to convolutional models, Vi TCA s weaker inductive biases (owed to attention [5, 8]) immediately outperform these models when there are large regions lacking useful features, e.g., MNIST digits cover a small space in the canvas. This is not the case with Fashion MNIST, where the content is more filled out. Between baselines and Vi TCA variants, Vi TCA-32 (32 heads) and 32xy (xy-coordinate positional encoding) outperform all models by large margins, demonstrating the benefits of multi-head self-attention. We also experiment with a parameter-reduced (by 60%), inverted bottleneck variant where d=64 and MLP size is 256, often with a minimal reduction in performance. 4.1.1 Ablation study In Tab. 2 we perform an ablation study using the baseline Vi TCA model above as reference on Celeb A. Results are ordered in row-wise blocks, top-to-bottom. Specifically, we examine the impact of varying the cell hidden size Ch; the embed size d; the number of MHSA heads h; the depth (# encoders), comparing both Vi TCA (used throughout the table) with Vi T; and in the last block we examine the impact of various methods of incorporating positional information into the model. PSNR " SSIM " LPIPS # # Params. 8 25.61 0.898 0.086 86.3K 16 26.11 0.909 0.070 88.4K 32 26.53 0.913 0.066 92.5K 64 26.53 0.913 0.066 100.7K 128 26.51 0.912 0.066 117.2K 256 26.77 0.915 0.063 150.1K 512 26.78 0.916 0.063 215.9K 8 21.67 0.814 0.258 2.0K 16 23.22 0.853 0.183 4.5K 32 24.94 0.875 0.110 10.9K 64 25.69 0.898 0.084 29.9K 128 26.05 0.904 0.075 92.5K 256 26.36 0.911 0.067 316.0K 512 19.93 0.768 0.274 1.2M 1 25.01 0.890 0.096 76.0K 4 26.53 0.913 0.066 92.5K 8 26.77 0.916 0.062 92.5K 16 26.78 0.917 0.062 92.5K 32 27.01 0.920 0.060 92.5K 64 26.94 0.919 0.061 92.5K Vi TCA 1 26.53 0.913 0.066 92.5K Vi TCA 2 10.82 0.225 0.771 175.3K Vi TCA 3 9.70 0.165 0.793 258.0K Vi T 1 19.70 0.779 0.237 83.9K Vi T 2 25.20 0.900 0.074 166.7K Vi T 3 26.10 0.914 0.065 249.4K sincos5 26.92 0.917 0.062 95.1K sincos5xy 27.00 0.919 0.059 95.3K xy 26.45 0.894 0.077 92.8K handcrafted 26.53 0.913 0.066 92.5K learned 26.16 0.910 0.071 223.6K none 26.28 0.890 0.081 92.5K Table 2: Quantitative ablation for denoising autoencoding with Vi TCA (unless otherwise stated via prefix) on Celeb A [47]. Boldface and underlining denote best and second best results. Italicized items denote baseline configuration settings. Trained with gradient checkpointing [44], which slightly alters round-off error during backpropagation, resulting in slight variations of results compared to training without checkpointing. See Appendix A.2. Specifically, we examine the use of: (1) a xy-coordinate-based positional encoding concatenated ( injected ) to cells, and; (2) a Transformer-based positional encoding (or embedding, if learned) added into embed. These two categories are subdivided into: (1a) sincos5 consisting of handcrafted Fourier features [29] with four doublings of a base frequency, i.e., γ=(sin 20 p, cos 20 p, ..., sin 2J 1 p, cos 2J 1 p) 2 RN (4JPHPW ) where J =5 and p is the pixel coordinate (normalized to [-1,1]) for each pixel the cell is situated on (one pixel since PH = PW =1); (1b) sincos5xy consisting of both Fourier features and explicit xy-coordinates concatenated; (1c) xy only xy-coordinates; (2a) handcrafted (our baseline approach) sinusoidal encoding γ2RN d similar to (1a) but following a Transformer-based approach [41], and; (2b) learned learned embedding γ 2RN d following the original Vi T approach [13]. To further test the self-organizing capabilities of Vi TCA, we also include: (3) none no explicit positioning provided, where we let the cells localize themselves. As shown in Tab. 2, Vi TCA benefits from an increase to most CA and Transformer-centric parameters, at the cost of computational complexity and/or an increase in parameter count. A noticeable decrease in performance is observed when embed size d=512, most likely due to the vast increase in parameter count necessitating more training. In the original Vi T, multiple encoding blocks were needed before the model could exhibit performance equivalent to their baseline CNN [13], as verified in our ablation with our Vi T. However, for Vi TCA we notice an inverse relationship of the effect of Transformer depth, causing a divergence in cell state. It is not clear why this is the case, as we have observed that the LN layers and overflow losses otherwise encourage a contractive F . This is an investigation we leave for future work. Despite the benefits of increasing h, we use h=4 for our baseline to optimize runtime performance. Finally, we show that Vi TCA does not dramatically suffer when no explicit positioning is used in contrast to typical Transformer-based models as cells are still able to localize themselves by relying on their stored hidden information. 4.1.2 Cell state analysis Here we provide an empirically-based qualitative analysis on the effects Vi TCA and UNet CA have on cell states through several experiments with our pre-trained models (Fig. 4 (a,b,c)). We notice that in general, Vi TCA indefinitely maintains cell state stability while UNet CA typically induces a divergence past a certain point. An extended analysis is available in Appendix A.3. Damage resilience. Shown in Fig. 4 (a), we damage a random H/2 W/2 patch of cells with random values U( 1, 1) twice in succession. Vi TCA is able to maintain cell stability despite not being trained to deal with such noise, while UNet CA induces a divergence. Note both models are simultaneously performing the typical denoising task. We also note that Vi TCA s inherent damage resilience is in contrast to recent NCA formulations that required explicit training for it [7, 30]. Figure 4: Qualitative results. Gold boxes are inputs, green ground truths, purple Vi TCA outputs, and blue UNet CA outputs. We analyze the effects of Vi TCA and UNet CA on cell states in terms of: (a) damage resilience; (b) convergence stabilility, and; (c) hidden state PCA visualizations of converged cell grids for all examples in Fashion MNIST [42]. We also investigate update rule inductive biases in terms of adapting to: (f) varying inputs during cell updates; (d) varying cell update rates; (e) noise configurations unseen during training; (g) unmasked and completely masked inputs, and; (h) spatial interpolation enabled by our various methods of incorporating cell positioning. Convergence stability. Fig. 4 (b) shows denoising results after 2784 cell grid updates. Vi TCA is able to maintain a stable cell grid state while UNet CA causes cells to diverge. Hidden state visualizations. Fig. 4 (c) shows 2D and 3D PCA dimensionality reductions on the hidden states of converged cell grids for all examples in Fashion MNIST [42]. The clusters suggest some linear separability in the learned representation, motivating our probing experiments in Sec. 4.2. 4.1.3 Investigating update rule inductive biases Here we investigate the inductive biases inherent in Vi TCA and UNet CA by testing their adaptation to various environmental changes (Fig. 4 (d,e,f,g,h)). Adaptation to varying update rates. Despite being trained with a σ=50% cell update rate, Vi TCA is able to adapt to varying rates (Fig. 4 (d)). Higher rates result in a proportionally faster rate of cell state convergence, and equivalently with lower rates. UNet CA exhibits a similar relationship, although is unstable at σ=100% (see Appendix A.3). For details comparing training with a synchronous vs. asynchronous cell grid update, see Appendix A.2. Generalization to noise unseen during training. Vi TCA is capable of denoising configurations of noise it has not been trained on. Fig. 4 (e; left-to-right): 4 1 and 1 4 patches of Gaussian noise at 65% coverage. In contrast, UNet CA induces a cell state divergence (see Appendix A.3). Adaptation to changing inputs. At various moments during cell updates, we re-inject cells with new masked inputs (Fig. 4 (f)). Vi TCA is able to consistently adapt cells to new inputs while UNet CA experiences difficulty past a certain point (e.g., at 464 iterations in the figure). Effects of not vs. completely masking input. Fig. 4 (g; left): Vi TCA is able to perform autoencoding despite not being trained for it. UNet CA induces a cell grid divergence (see Appendix A.3). Fig. 4 (g; right): Interestingly, when the input is completely masked, Vi TCA outputs the median image [37]. UNet CA does not exhibit such behaviour and instead causes cells to diverge (see Appendix A.3). Spatial interpolation. We use Vi TCA models trained at 32 32 using various types of positioning to generate 128 128 outputs during inference, assuming an identical cell grid resolution. Fig. 4 (h; top-to-bottom of outputs): xy-coordinates, no positioning, Fourier features [29], Fourier features concatenated with xy-coordinates, and a Transformer-based handcrafted positional encoding (baseline) [41]. Results are ordered from best to worst. The baseline approach is not capable of spatial interpolation due to being a 1D positioning, while, as expected, the 2D encodings make it capable. Surprisingly, removing Fourier features and using only xy-coordinates results in a higher fidelity interpolation. We believe this to be caused by the distracting amount of positional information MNIST Fashion MNIST CIFAR10 Acc. " # Params. Acc. " # Params. Acc. " # Params. U-Net 96.3 15.4K 86.2 15.4K 52.3 15.4K Vi T 92.1 1.3M 83.4 1.3M 34.5 1.3M UNet CA 96.3 327.7K 89.5 327.7K 55.1 327.7K Vi TCA 96.7 327.7K 89.7 327.7K 50.2 327.7K Vi TCA-32 96.3 327.7K 89.8 327.7K 55.1 327.7K Vi TCA-32xy 96.3 327.7K 89.5 327.7K 53.6 327.7K Vi TCA-i 95.8 327.7K 89.6 327.7K 49.4 327.7K Vi TCA-i16 95.7 327.7K 90.1 327.7K 50.7 327.7K Vi TCA-ixy 96.2 327.7K 89.6 327.7K 50.2 327.7K Vi TCA-i16xy 96.5 327.7K 89.6 327.7K 52.7 327.7K Linear classifier 93.0 10.3K 84.7 10.3K 39.0 30.7K 2-layer MLP, 100 hidden units 98.2 103.5K 89.4 103.5K 46.0 308.3K 2-layer MLP, 1000 hidden units 98.5 1.0M 89.6 1.0M 49.7 3.1M Table 3: Linear probe [28] test accuracies (%) of baseline and variant models. Model variants are labelled as in Tab. 1. All baselines and variants were pre-trained for denoising autoencoding and kept fixed during probing. A linear classifier and 2-layer Multilayer Perceptrons (MLP) were trained on raw image inputs. Parameter counts exclude fixed parameters. Boldface and underlined values denote the best and second best results, respectively. Interestingly, CA-based models trained for denoising autoencoding on increasingly challenging datasets produce an increasingly more useful self-supervised representation for image classification compared to non-CA-based models. Fourier features provide to cells, as cells can instead rely on their hidden states to store higher frequency positional information. Finally, with no explicit positioning, Vi TCA is still able to perform high-quality interpolation even exceeding using Fourier features by taking advantage of its selforganizing nature. As a side note, we point attention to the fact that Vi TCA is simultaneously denoising at a scale space it has not been trained on, exemplifying its generalization capabilities. 4.2 Investigating hidden representations via linear probes Here we examine the learned representations of our models pre-trained for denoising. We freeze model parameters and learn linear classifiers on each of their learned representations: converged cell hidden states for CA-based models, bottleneck features for U-Net, and LN d tokens for Vi T. This is a common approach used to probe learned representations [28]. Classification results on MNIST, Fashion MNIST, and CIFAR10 are shown in Tab. 3 and we use the same training setup as for denoising, but without any noise. For comparison, we also provide results using a linear classifier and two 2-layer MLPs of varying complexity, all trained directly on raw pixel values. Correlations between denoising performance in Tab. 1 and classification performance in Tab. 3 can be observed. Linear classification accuracy on Vi TCA-based features typically exceeds classification accuracy using other model-based features or raw pixel values, even outperforming the MLPs in most cases. 5 Discussion We have performed extensive quantitative and qualitative evaluations of our newly proposed Vi TCA on a variety of datasets under a denoising autoencoding framework. We have demonstrated the superior denoising performance and robustness of our model when compared to a U-Net-based CA baseline (UNet CA) and Vi T, as well as its generalization capabilities under a variety of environmental changes such as larger inputs (i.e., spatial interpolation) and changing inputs during cell updates. Despite the computation savings owed to our circumvention of self-attention s quadratic complexity by spatially localizing it within Vi TCA there remains the same memory limitations inherent to all recurrent models: multiple recurrent iterations are required for each training iteration, resulting in larger memory usage than a feedforward approach. This limits single-GPU training accessibility. We have experimented with gradient checkpointing [44] but found its trade-off for increased backpropagation duration (and slightly different gradients) less than ideal. To fully realize the potential of NCAs (self-organization, inherent distributivity, etc.), we encourage follow-up work to address this limitation. Adapting recent techniques using implicit differentiation is one avenue to circumvent these issues [2, 32]. Also, as mentioned in our ablation (Sec. 4.1.1), we hope to further investigate the instabilities caused by increasing the depth of Vi TCA. Acknowledgments and disclosure of funding First and foremost, M.T. thanks their former supervisor and mentor, Konstantinos (Kosta) G. Derpanis, for his invaluable support throughout the project. M.T. also thanks Martin Weiss for his helpful feedback on implementing the linear probe experiments (Sec. 4.2); Olexa Bilaniuk for his assistance in investigating the gradient differences caused by Py Torch s gradient checkpointing implementation (see Appendix A.2), and; the Mila Innovation, Development, and Technology (IDT) team for their overall technical support, particularly, their tireless efforts maintaining cluster reliability during the crucial moments preceding the submission deadline. The authors acknowledge the material support of NVIDIA in the form of computational resources. M.T. is partially supported by the Natural Sciences and Engineering Research Council of Canada (NSERC) Canada Graduate Scholarship Doctoral [application number CGSD3-519428-2018]. 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However, as much as our work demonstrates the downward-scaling capabilities of NCAs, we also acknowledge that this similarly applies going upward, and as such, can be abused (e.g., creating a deepfake -capable Vi TCA). (d) Have you read the ethics review guidelines and ensured that your paper conforms to them? [Yes] 2. If you are including theoretical results... (a) Did you state the full set of assumptions of all theoretical results [N/A] (b) Did you include complete proofs of all theoretical results? [N/A] 3. If you ran experiments... (a) Did you include the code, data, and instructions needed to reproduce the main exper- imental results (either in the supplemental material or as a URL)? [Yes] Code and instructions to reproduce results are included in the supplemental material. (b) Did you specify all the training details (e.g., data splits, hyperparameters, how they were chosen)? [Yes] (c) Did you report error bars (e.g., with respect to the random seed after running ex- periments multiple times)? [No] Given the combination of time and computational restrictions and our exhaustive list of experiments, we opted to prioritize experiment variety and dataset coverage as an implicit substitute for re-running experiments under different random seeds. For all experiments, we kept a fixed random seed, even pointing out (deterministic) differences caused by gradient checkpointing when used (see Appendix A). (d) Did you include the total amount of compute and the type of resources used (e.g., type of GPUs, internal cluster, or cloud provider)? [Yes] 4. If you are using existing assets (e.g., code, data, models) or curating/releasing new assets... (a) If your work uses existing assets, did you cite the creators? [Yes] (b) Did you mention the license of the assets? [N/A] Licensed frameworks used such as Py Torch (BSD-style) and Hydra (MIT) will be mentioned in acknowledgements. (c) Did you include any new assets either in the supplemental material or as a URL? [No] No new assets aside from code and training our models were created for the purposes of this work. (d) Did you discuss whether and how consent was obtained from people whose data you re using/curating? [No] We used publicly available datasets. (e) Did you discuss whether the data you are using/curating contains personally identifiable information or offensive content? [No] Although not discussed in the manuscript, we would like to point that the datasets we used that could potentially contain personally identifiable information (Celeb A, CIFAR10, Tiny Image Net) each have restrictions and/or acknowledgements of such potential issues. Also, our work is not focused on classifying persons and Vi TCA is not a generative model, e.g., it can not generate new faces. 5. If you used crowdsourcing or conducted research with human subjects... (a) Did you include the full text of instructions given to participants and screenshots, if applicable? [N/A] (b) Did you describe any potential participant risks, with links to Institutional Review Board (IRB) approvals, if applicable? [N/A] (c) Did you include the estimated hourly wage paid to participants and the total amount spent on participant compensation? [N/A]