# encodings_for_predictionbased_neural_architecture_search__5bfe83dd.pdf Encodings for Prediction-based Neural Architecture Search Yash Akhauri 1 Mohamed S. Abdelfattah 1 Abstract Predictor-based methods have substantially enhanced Neural Architecture Search (NAS) optimization. The efficacy of these predictors is largely influenced by the method of encoding neural network architectures. While traditional encodings used an adjacency matrix describing the graph structure of a neural network, novel encodings embrace a variety of approaches from unsupervised pretraining of latent representations to vectors of zero-cost proxies. In this paper, we categorize and investigate neural encodings from three main types: structural, learned, and score-based. Furthermore, we extend these encodings and introduce unified encodings, that extend NAS predictors to multiple search spaces. Our analysis draws from experiments conducted on over 1.5 million neural network architectures on NAS spaces such as NASBench-101 (NB101), NB201, NB301, Network Design Spaces (NDS), and Trans NASBench101. Building on our study, we present our predictor FLAN: Flow Attention for NAS. FLAN integrates critical insights on predictor design, transfer learning, and unified encodings to enable more than an order of magnitude cost reduction for training NAS accuracy predictors. Our implementation and encodings for all neural networks are open-sourced at https://github.com/abdelfattahlab/flan nas. 1. Introduction In recent years, Neural Architecture Search (NAS) has emerged as an important methodology to automate neural network design. NAS consists of three components: (1) a neural network search space that contains a large number of candidate Neural Networks (NNs), (2) a search algorithm that navigates that search space, and (3) optimization objectives such as NN accuracy and latency. A key challenge 1Cornell University, New York, USA. Correspondence to: Yash Akhauri . Proceedings of the 41 st International Conference on Machine Learning, Vienna, Austria. PMLR 235, 2024. Copyright 2024 by the author(s). with NAS is its computational cost, which can be attributed to the sample efficiency of the NAS search algorithm, and the cost of evaluating each NN candidate. A vast array of search algorithms have been proposed to improve NAS sample efficiency, ranging from reinforcement learning (Zoph & Le, 2017), to evolutionary search (Pham et al., 2018), and differentiable methods (Liu et al., 2019). To reduce the evaluation cost of each NN candidate, prior work has utilized reduced-training accuracy (Zhou et al., 2020) zero-cost proxies (Abdelfattah et al., 2021), and accuracy predictors that are sometimes referred to as surrogate models (Zela et al., 2020). One of the most prevalent sample-based NAS algorithms utilizes accuracy predictors to both evaluate a candidate NN, and to navigate the search space. Recent work has clearly demonstrated the versatility and efficiency of prediction-based NAS (Dudziak et al., 2020; Lee et al., 2021), highlighting its importance. In this paper, we focus on understanding the makings of an efficient accuracy predictor for NAS, and we propose improvements that significantly enhance its sample efficiency and generality. An integral element within NAS is the encoding method to represent NN architectures. Consequently, an important question arises, how can we encode NNs to improve NAS efficiency? This question has been studied in the past by White et al. (2020), investigating the effect of graph-based encodings such as adjacency matrices or path enumeration to represent NN architectures. However, recent research has introduced a plethora of new methods for encoding NNs which rely on concepts ranging from unsupervised auto-encoders, zero-cost proxies, and clustering NNs by computational similarity to learn latent representations. This motivates an updated study on NN encodings for NAS to compare their relative performance and to elucidate the properties of effecive encodings to improve NAS efficiency. We identify three key categories of encodings. Structural encodings (White et al., 2020) represent the graph structure of the NN architecture in the form of an adjacency matrix or path enumeration, typically represented by an operation matrix to identify the operation at each edge or node. Score-based (Akhauri & Abdelfattah, 2023) encodings map architectures to a vector of measurements such as Zero-Cost Proxies (Lee et al.; Tanaka et al., 2020; Mellor et al., 2021). Finally, Learned encodings learn latent representations of the architecture space. They can be further bifurcated into Encodings for Prediction-based Neural Architecture Search Neural Network Score-Based Unsupervised Learned Supervised Learned MLP GCN Zero Cost Proxies Adjacency Path Arch2Vec Prediction Head Figure 1: The basic structure of an accuracy predictor highlights that many different types of encodings can be fed to the same prediction head to perform accuracy prediction. ones that explicitly learn representations through large-scale unsupervised training (Yan et al., 2020; 2021) and ones that co-train neural encodings during the supervised training of an accuracy predictor (Ning et al., 2022; Guo et al., 2019). Figure 1 illustrates our taxonomy of encoding methods, and their role within a NAS accuracy predictor. NN encodings are particularly important in the case of prediction-based NAS because they have a large impact on the effectiveness of training an accuracy predictor. For that reason, and due to the increasing importance of predictors within NAS, our work provides a comprehensive analysis of the impact of encodings on the sample-efficiency of NAS predictors. We validate our observations on 13 NAS design spaces, spanning 1.5 million neural network architectures across different tasks and data-sets. Furthermore, NAS predictors have the capability to extend beyond a single NAS search space through transfer learning (Mills et al., 2022; Liu et al., 2022) or more generally metalearning (Lee et al., 2021). This involves pre-training a predictor on an available NAS benchmark, then efficiently transferring it to a new search space with few NN accuracy samples. Our study examines the role of encodings and transfer learning in predictor efficacy. Our Contributions are: 1. We categorize and study the performance of several NN encoding methods in NAS accuracy prediction across 13 different NAS spaces. 2. We propose a new hybrid encoder (called FLAN) that outperforms prior methods consistently on multiple NAS benchmarks. We demonstrate a 2.12 improvement in NAS sample efficiency. 3. We create unified encodings that allow few-shot transfer of accuracy predictors to new NAS spaces. Notably, we are able to improve sample efficiency of predictor training by 46 across three NAS spaces compared to trained-from-scratch predictors from prior work. 4. We generate and provide open access to structural, score-based, and learned encodings for over 1.5 million NN architectures, spanning 13 distinct NAS spaces. 2. Related Work Predictor-based NAS. NAS consists of an evaluation strategy to fetch the accuracy of an architecture, and a search strategy to explore and evaluate novel architectures. Predictor-based NAS involves training an accuracy predictor which guides the architectural sampling using prediction scores of unseen architectures (Dudziak et al., 2020; White et al., 2021). Recent literature has focused on the sample efficiency of these predictors, with BONAS (Shi et al., 2020) using a GCN for accuracy prediction as a surrogate function of Bayesian Optimization, and BRP-NAS (Dudziak et al., 2020) employing a binary relation predictor and iterative sampling strategy. Recently, TA-GATES (Ning et al., 2022) employed learnable operation embeddings and introduced a method of updating embeddings akin to the training process of a NN to achieve state-of-the-art sample efficiency. NAS Benchmarks. To facilitate NAS research, a number of NAS benchmarks have been released, both from industry and academia (Ying et al., 2019; Zela et al., 2020; Duan et al., 2021; Mehta et al., 2022). These benchmarks contain a NAS space and accuracy for architectures on a specific task. Even though most of these benchmarks focus on cellbased search spaces for image classification, they greatly vary in size (4k 400k architectures) and NN connectivity. Additionally, more recent benchmarks have branched out to include other tasks (Mehrotra et al., 2021) and macro search spaces (Chau et al., 2022). Evaluations on a number of these benchmarks have become a standard methodology to test and validate NAS improvements without incurring the large compute cost of performing NAS on a new search space. NN Encodings. There are several methods for encoding candidate NN architectures. Early NAS research focused on structural encodings, converting the adjacency and operation matrix representing the DAG for the candidate cell into a flattened vector to encode architectures (White et al., 2020). Score-based methods such as Multi-Predict (Akhauri & Abdelfattah, 2023) focus more on capturing broad architectural properties, by generating a vector consisting of zero-cost proxies and hardware-latencies to represent NNs. There have also been efforts in unsupervised learned encodings such as Arch2Vec (Yan et al., 2020), which leverages the graph auto-encoders to learn a compressed latent vector used for encoding a NN. Another method, CATE (Yan et al., 2021), leverages concepts from masked language modeling to learn latent encodings using computational-aware clustering of architectures using Transformers. Finally, many supervised accuracy predictors implicitly learn encodings as intermediate activations in the predictor. These supervised learned encodings have been generated most commonly with graph neural networks (GNNs) within accuracy predictors (Dudziak et al., 2020; Shi et al., 2020; Ning et al., 2022; Liu et al., 2022). Encodings for Prediction-based Neural Architecture Search Transformer Encoder (CATE) Zero Cost Proxies Initialize NN Architecture Graph Autoencoder (Arch2Vec) Adj-Op Reconstruction Loss NN Arch Supervised Learned Adjacency (Adj-Op) NN Arch NN Arch NN Arch Adj-Op MSELoss Computationally NN Arch 2 NN Arch 2 MLM Pre-Training Objective Figure 2: Illustration of important encoding methods that are discussed and evaluated in our work. 3. Encodings A basic NAS formulation aims to maximize an objective function ℓ: A R, where ℓis a measure of NN accuracy for our purposes but can include performance metrics as well such as hardware latency (Dudziak et al., 2020). A is a NN search space. During NAS, NN architectures a A are encoded using some encoding function e : A Rd, that represents a NN architecture as a d-dimensional tensor. While prior work (White et al., 2020) only considered a narrow definition of encodings wherein e was a fixed transformation that was completely independent of ℓ, we expand the definition to also consider encoding functions that are parameterized with θ. This includes supervised training to minimize the empirical loss L on predicted values of ℓto actual measurements: minθ,ϕ P a A L(Fϕ(eθ(a)), ℓ(a)), where F : E R is a prediction head that takes a learned encoding value e(a) and outputs predicted accuracy ℓ (a). Simply put, this allows us to evaluate part of an accuracy predictor as a form of encoding, for example, a learned graph neural network encoding function that is commonly used in predictor-based NAS (Ning et al., 2022). Our definition also includes the use of unsupervised training to learn a latent representation r, for example using an autoencoder which attempts to optimize minθ,ϕ P a A L(F enc θ (e(a)), F dec ϕ (r)) using an encoder-decoder structure that is trained to recreate the graph-based structure of an NN (e.g. adjacency encoding) (Yan et al., 2020). Our broader definition of encodings allows us to compare many methods of NN encodings that belong to the four categorizations below important encodings are illustrated in Figure 2. Structural encodings capture the connectivity information of a NN exactly. White et al. (2020) investigate two primary paradigms for structural encodings, Adjacency and Path encodings. A neural network can have n nodes, the adjacency matrix simply instantiates a n n matrix, where each nodes connectivity with the other nodes are indicated. On the other hand, Path encodings represent an architecture based on the set of paths from input-to-output that are present within the architecture DAG. There are several forms of these encod- ings discussed further by White et al. (2020), including Path truncation to make it a fixed-length encoding. Their investigation reveals that Adjacency matrices are almost always superior at representing NNs. Score-based encodings represent a neural network as a vector of measurements related to NN activations, gradients, or properties. These metrics were defined to be a vector of Zero-Cost Proxies (ZCPs) and hardware latencies (HWL) in Multi Predict (Akhauri & Abdelfattah, 2023), and used for accuracy and latency predictors respectively. Zero-cost proxies aim to find features of a NN that correlate highly with accuracy, whereas hardware latencies are fetched by benchmarking the architecture on a set of hardware platforms. Naturally, connectivity and choice of operations would have an impact on the final accuracy and latency of a model, therefore, these encodings implicitly capture architectural properties of a NN architecture, but contain no explicit structural information. Unsupervised Learned encodings are representations that aim to distil the structural properties of a neural architecture to a latent space without utilizing accuracy. Arch2Vec (Yan et al., 2020) introduces a variational graph isomorphism autoencoder to learn to regenerate the adjacency and operation matrix. CATE (Yan et al., 2021) is a transformer based architecture that uses computationally similar architecture pairs (FLOPs or parameter count) to learn encodings. With two computationally similar architectures, a transformer is tasked to predict masked operations for the pairs, which skews these encodings to be similar for NNs with similar computational complexity. Unsupervised Learned encodings are typically trained on a large number of NNs because NN accuracy is not used. Supervised Learned encodings refer to representations that are implicitly learned in a supervised fashion as a predictor is trained to estimate accuracy of NN architectures. These encodings are representations that evolve and continually adapt as more architecture-accuracy pairs are used to train an accuracy predictor. Supervised Learned encodings are more likely to exhibit a high degree of bias towards the Encodings for Prediction-based Neural Architecture Search Backward GNN Flow Adjacency Nodes Operation Embedding Aggregation Operation Embedding Update Dense Graph Flow Graph Attention Supplementary Adjacency Nodes Operation Embedding Figure 3: The FLAN predictor architecture showing dual graph flow mechanisms, independent updates of operation embeddings, and the capability to concatenate supplementary encodings. Forward Backward NB101 NB201 NB301 PNAS Amoeba DGF DGF 0.71 0.80 0.71 0.38 0.42 GAT GAT 0.65 0.77 0.79 0.36 0.38 Ensemble DGF 0.72 0.81 0.81 0.30 0.39 Ensemble Ensemble 0.73 0.82 0.82 0.42 0.46 Table 1: Ensembling both DGF and GAT modules improves predictor performance. Table shows Kendall-τ coeff. of accuracy predictors trained on 128 NNs and tested on the remainder of each search space. specific task on which they are trained, potentially limiting their generality when extending/transferring a predictor to a different search space. Unified Encodings. Multi-Predict (Akhauri & Abdelfattah, 2023) and GENNAPE (Mills et al., 2022) introduce encodings that can represent arbitrary NNs across multiple search spaces. Further, CDP (Liu et al., 2022) introduces a predictor trained on existing NAS benchmark data-sets, and is then used to find architectures in large-scale search spaces. In our work, we look at unified encoding methods that can work across cell-based search spaces to enable NAS knowledge reuse, and to enable search on novel search spaces with only a few samples. To make our encodings unified, we append unique numerical indices to the cell-based encoding of each search space. This simple extension enables the use of our studied encodings across multiple search spaces. 4. FLAN: Flow Attention Networks For NAS Our empirical evaluation (yet to be presented in Table 2) shows that Supervised Learned encoders often out-perform other encoding methods. This is somewhat expected because they have access to the accuracies of NNs in the search space. However, training candidate NN architectures can be fairly expensive, and it is not always feasible to obtain accuracies of a sufficient number of NNs, therefore, we focus on the sample efficiency of the accuracy predictors. In this section, we introduce FLAN: a hybrid encoding architecture which draws on our empirical analysis to deliver state-of-the-art sample efficiency for accuracy prediction. We carefully tune the predictor architecture so that it can be used reliably as a vehicle to investigate and compare existing and new hybrid encoding schemes as well as unified encodings. Figure 3 shows the FLAN architecture, described further in this section. FLAN combines successful ideas from prior graph-based encoders (Dudziak et al., 2020; Ning et al., 2022) and further improves upon them through dual graph-flow mechanisms. In addition to learning an implicit NN encoding, FLAN can be supplemented with additional encodings arbitrarily through concatenation before the predictor head as shown in Figure 3. 4.1. GNN Architecture Compared to Multi-Layer Perceptrons (MLPs), Graph Convolutional Networks (GCN) improve prediction performance, as shown in Table 2. We employ an architectural adaptation inspired by (Ming Chen et al., 2020), referred to as Dense Graph Flow (DGF) (Ning et al., 2023). Empirical analysis, detailed in Table 14, reveals that substantial enhancements in predictor performance can be realized through the integration of residual connections (Kipf & Welling, 2017) within DGF. Further, we add another node propagation mechanism based on graph attention to facilitate inter-node interaction. Empirical results in Table 1 and Table 13 shows that the ensemble of both graph flows (DGF+GAT) typically yields the best results. Dense Graph Flow (DGF): DGF employs residual connections to counteract over-smoothing in GCNs, thereby preserving more discriminative, localized information. Formally, given the input feature matrix for layer l as Xl, the adjacency matrix A, and the operator embedding O, with parameter and bias as W l o, W l f, and bl f respectively, the input feature matrix for the (l + 1)th layer is computed as follows (σ is the sigmoid activation): Xl+1 = σ(OW l o) (A(Xl W l f)) + (Xl W l f) + bl f (1) Graph Attention (GAT): Unlike DGF, which employs a linear transform W l o to apply learned attention to the operation features, GAT (Veliˇckovi c et al., 2018) evaluates pairwise interactions between nodes through an attention layer during information aggregation. The input to the lth layer is a set of node features (input feature matrix) Xl, to Encodings for Prediction-based Neural Architecture Search transform the input to higher level-features, a linear transform paramterized by the projection matrix W l p is applied to the nodes. This is followed by computing the self-attention for the node features with a shared attentional mechanism a. LR indicates Leaky Re LU. The output Xl+1 is thus calculated as follows: Attnj(Xl) = σ(LR(Aj a(W l p Xl Wp Xl j))) Wp Xl j (2) Xl+1 = Layer Norm j=1 Attnj(Xl) where Attnj are the normalized attention coefficients, σ denotes the sigmoid activation function. To optimize the performance of GATs, we incorporate the learned operation attention mechanism Wo from Equation 1 with the pairwise attention to modulate the aggregated information and Layer Norm to improve stability during training. The primary components of FLAN which significantly boost predictor performance are the residual connection in Eqn 1, the learned operation attention mechanism Wo in Eqn 1 and Eqn 3 and the pair-wise attention in the GAT module. These modules are ensembled in the overall network architecture, and repeated 5 times. Additionally, the NASBench-301 and Network Design Spaces (NDS) search spaces (Radosavovic et al., 2019) provide benchmarks on large search spaces of two cell architectures, the normal and reduce cells. We train predictors on these search spaces by keeping separate DGF-GAT modules for the normal and reduce cells, and adding the aggregated outputs. 4.2. Operation Embeddings In a NN architecture, each node or edge can be an operation such as convolution, maxpool. GNNs generally identify these operations with a one-hot vector as an attribute. However, different operations have widely different characteristics. To model this, TA-GATES (Ning et al., 2022) operation embedding tables that can be updated independently from predictor training. Figure 3 depicts the concept of an iterative operation embedding update in more detail. Before producing an accuracy prediction, there are T time-steps (iterations) in which the operation embeddings are updated and refined. In each iteration, the output of GNN flow is passed to a Backward GNN Flow module, which performs a backward pass using a transposed adjacency matrix. The output of this backward pass, along with the encoding is provided to a learnable transform that provides an update to the operation embedding table. This iterative refinement, conducted over specified time steps, ensures that the encodings capture more information about diverse operations within the network. Refer to A.7 for a detailed ablation study focusing on vital aspects of the network design. 4.3. FLAN Encodings Supplemental Encodings: Supervised learned encodings are representations formed by accessing accuracies of NN architectures. While structural, score-based and unsupervised learned encodings do not carry information about accuracy, they can still be used to distinguish between NN architectures. For instance, CATE (Yan et al., 2021) learns latent representations by computational clustering, thus providing CATE may contextualize the computational characteristics of the architecture. ZCP provides architectural-level information by serving as proxies for accuracy. Consequently, supplemental encodings can optionally be fed into the MLP prediction head after the node aggregation as shown in Figure 3. We find that using architecture-level ZCPs can significantly improve the sample-efficiency of predictors. CAZ refers to the encoding resulting from the concatenation of CATE, Arch2Vec and ZCP. Unified Encodings and Transferring Predictors: Transferring knowledge between different search spaces can enhance the sample efficiency of predictors. However, achieving this is challenging due to the unique operations and macro structures inherent to each search space. To facilitate cross-search-space prediction, a unified operation space is crucial. Our methodology is straightforward; we concatenate a unique search space index to each operation, creating distinctive operation vectors. These vectors can either be directly utilized by predictors as operation embeddings or be uniquely indexed by the operation embedding table. Note that the training time for FLAN is less than 10 minutes on a single GPU, it is thus straightforward to regenerate an indexing that supports more spaces, and re-train the predictor. It is noteworthy that ZCPs inherently function as unified encodings by measuring broad architectural properties of a neural network (NN). Conversely, Arch2Vec and CATE are cell-based encoders. To accommodate this, we developed new encodings for Arch2Vec and CATE within a combined search space of 1.5 million NN architectures from all our NAS benchmarks. We provide predictor training and NAS results for all neural networks available on the NAS benchmark for 13 NAS spaces in Sections A.8 & A.9, and provide a sub-set of these results in the experiments section to compare fairly to related work. To realize such a transfer of predictors from one search space to another, a predictor, initially trained on the source search space, is adapted using the unified operation encodings and subsequently retrained on the target design space. This is denoted by a T superscript (FLANT ) in our experiments section. 5. Experiments We investigate the efficacy of different encodings of neural networks on 13 search spaces, including NB101, NB201, NB301, 9 search spaces from NDS and Trans NASBench- Encodings for Prediction-based Neural Architecture Search Classification Encoder NASBench-101 NASBench-201 NASBench-301 ENAS (Portion of 7290 samples) (Portion of 7813 samples) (Portion of 5896 samples) (Portion of 500 samples) 1% 5% 10% 0.1% 0.5% 1% 0.5% 1% 5% 5% 10% 25% Structural ADJ 0.327 0.464 0.514 0.047 0.273 0.382 0.275 0.401 0.537 0.057 0.060 0.089 Path 0.387 0.696 0.752 0.133 0.307 0.396 - - - - - - Score ZCP 0.591 0.662 0.684 0.248 0.397 0.376 0.286 0.272 0.367 0.387 0.458 0.540 Unsupervised Arch2Vec 0.210 0.346 0.345 0.046 0.165 0.144 0.174 0.228 0.379 0.202 0.228 0.324 Learned CATE 0.362 0.458 0.467 0.462 0.551 0.571 0.388 0.349 0.417 0.200 0.279 0.410 Supervised GCN 0.366 0.597 0.692 0.246 0.311 0.408 0.095 0.128 0.267 0.230 0.314 0.428 Learned GATES 0.632 0.749 0.769 0.430 0.670 0.757 0.561 0.606 0.691 0.340 0.428 0.527 FLAN 0.665 0.794 0.823 0.486 0.706 0.782 0.539 0.537 0.698 0.146 0.291 0.505 TAGATES 0.668 0.774 0.783 0.538 0.670 0.773 0.572 0.635 0.712 0.345 0.440 0.548 FLANZCP 0.698 0.811 0.831 0.510 0.714 0.788 0.573 0.656 0.721 0.397 0.470 0.589 FLANArch2V ec 0.609 0.775 0.816 0.524 0.713 0.785 0.417 0.509 0.688 0.128 0.243 0.410 FLANCAT E 0.668 0.795 0.827 0.496 0.694 0.778 0.527 0.502 0.702 0.172 0.308 0.466 FLANCAZ 0.689 0.807 0.831 0.489 0.703 0.782 0.517 0.537 0.698 0.355 0.433 0.570 Table 2: A comparative study of accuracy predictors when utilizing different encoding methods. Table shows Kendall-τ correlation coefficient of predictors relative to ground-truth NN accuracies. FLANX refers to the FLAN encoder with supplemental X encodings. 1 4 16 64 256 Kendall Tau 8x improvement NASBench-101 Number of Trained Networks 0.8 2x improvement NASBench-201 1 4 16 64 0.1 0.6 128x improvement FLANZCP FLANT ZCP TA-GATES GCN Multi Predict Figure 4: FLAN sample efficiency compared to prior work. Experimental settings match (Ning et al., 2022) and Table 2. 101 Micro. Aside from our encodings investigation, we study the transferrability of predictors across NAS search spaces (SS), different tasks (T) on Trans NASBench-101 Micro, and across different datasets (D): CIFAR-10 to Image Net. All of our experiments follow the Best Practices for NAS checklist (Lindauer & Hutter, 2019), detailed in the Appendix A.1. Contrary to prior work, we generate encodings for all architectures from the NAS Benchmark for evaluation. To effectively evaluate encodings on these NAS spaces, we generate and open source the CATE, Arch2Vec and Adjacency representations for 1487731 NN architectures. NAS-Bench-Suite-Zero (Krishnakumar et al., 2022a) introduces a data-set of 13 zero cost proxies across 28 tasks, totalling 44798 architectures. We generate 13 zero-cost proxies on an additional 487731 (10 ) NN architectures to facilitate thorough experimentation of different encodings. Building on previous studies, we adopt Kendall-Tau (Kendall-τ) rank correlation coefficient relative to groundtruth accuracy as the primary measure of predictive ability. We use a pairwise hinge ranking loss to train our predictors (Ning et al., 2022). Different NN encodings are input to a 3-layer MLP prediction head with Re LU nonlinearities, except for the output layer which has no nonlinearities. NN Encodings Study: Table 2 provides a comparative evaluation of different encoder categories. We evaluate predictor performance on a subset of each NAS space, specifically to align with the experimental setup of prior work (Ning et al., 2022), and to compare fairly to it. In Table 2, we train encoders on a fraction of the data, such as 1% of 7290 (72 architectures) for NB101, and then test on all 7290 test sample architectures for NB101. Note, however, that all other tables, unless explicitly mentioned, evaluate all NNs available in the NAS space, ensuring a more consistent and thorough evaluation approach. Our results in Table 2 show that Supervised Learned encodings perform best, especially when supplemented with additional encodings. Our best predictor, FLANZCP , delivers up-to a 15% improvement in Kendall-τ correlation compared to the best previous result from TA-GATES. The results highlight the efficacy of Supervised Learned encodings, and the importance of GNN enhancements such as residual connections and the dual graph flow mechanisms introduced in FLAN. This sets a solid predictor baseline for our cross-domain transfer study. Cross-Domain Transfer: The ranking quality for predictors can be very low when training from scratch with very few samples. This is because fewer samples are typically not Encodings for Prediction-based Neural Architecture Search TB101 Target Task (T) Samples Scratch Transfer From TB101 Class Scene 16 128 0 4 8 16 Auto Encoder 0.456 0.624 0.836 0.794 0.799 0.808 Class Object 0.404 0.656 0.844 0.754 0.811 0.799 Jigsaw 0.350 0.608 0.833 0.821 0.778 0.793 Room Layout 0.391 0.757 0.831 0.815 0.811 0.808 Segment Semantic 0.644 0.802 0.829 0.789 0.788 0.798 Table 3: Cross Task (T) Transfer. NDS Image Net (D) Samples Scratch Transfer from NDS CIFAR-10 16 128 0 4 8 16 Amoeba 0.067 0.403 0.660 0.598 0.629 0.642 DARTS 0.063 0.488 0.592 0.604 0.632 0.664 ENAS 0.079 0.447 0.567 0.550 0.550 0.569 NASNet 0.107 0.395 0.394 0.396 0.399 0.437 PNAS 0.104 0.426 0.378 0.370 0.376 0.451 Table 4: Cross data-set (D) Transfer Search Space Scratch Transfer Source Target 16 128 0 4 8 16 ENAS Amoeba 0.058 0.435 0.458 0.421 0.419 0.470 ENAS DARTS 0.081 0.514 0.551 0.453 0.481 0.567 DARTS ENAS 0.099 0.449 0.465 0.425 0.426 0.484 PNAS NASNet 0.120 0.402 0.334 0.227 0.301 0.344 NASNet PNAS 0.102 0.431 0.412 0.322 0.376 0.430 0 samples denotes the use of the pre-trained predictor without any fine-tuning on the target search space. Table 5: Cross NAS Space (SS) Transfer sufficiently representative to train a generalizable predictor. To address this, and to enable few-shot accuracy predictors, we investigate the transfer of our baseline predictor FLAN across NAS spaces (SS), data-sets (D), and tasks (T). We compare FLANT (FLAN Transfer in Cross-NAS Space (SS) setting) with prior train-from-scratch predictors in Figure 4, demonstrating an order of magnitude improvement in sample efficiency. We conduct the rest of our experiments to more comprehensively test predictor performance on the entire NAS space after training on the number of samples specified in each table. Compared to prior work that only tested predictors on a subset of the NAS search space (Ning et al., 2022; 2023), our experimental setting is more challenging, but also more comprehensively tests the generalization of our predictors. Tables 3, 4, and 5 demonstrate significantly more efficient NAS accuracy predictors resulting from our cross-domain transfer experiments when compared to predictors trained from scratch. We train the base predictor on 1024 samples on the source domain, and test the sample efficiency of FLANT on the target domain. Table 3 compares the Kendall-τ metric when FLAN is trained from scratch, versus when it is transferred from TB101 class scene task. A pre-trained predictor on the TB101 Class Scene task outperforms training from scratch on all target tasks, with 16 128 samples, even in the absence of fine-tuning. Surprisingly, adding few-shot fine-tuning might degrade predictor performance. This emphasizes that Transfer GENNAPE FLANT - CATE Arch2Vec ZCP CAZ Zero-Shot 0.815 0.744 0.710 0.661 0.702 0.679 50 Samples 0.910 0.930 0.942 0.936 0.944 0.934 Table 6: Comparing to GENNAPE (Mills et al., 2022) in two scenarios: using a predictor pre-trained on 50k NB101 NNs directly on NB201 without fine-tuning, and transferring the same predictor to NB201 with 50 NN accuracies. Avg. Spearman-ρ over 5 trials is reported. Note that Spearmanρ is used in this experiment instead of KDT to be able to compare to GENNAPE. - CATE Arch2Vec ZCP CAZ Samples 100 16 16 16 16 16 Kendall-τ 0.531 0.567 0.528 0.565 0.622 0.620 Table 7: Comparing CDP (Liu et al., 2022) with our predictor (FLANT ) and supplementary encoding variants on DARTS. Results show the average Kendall-τ over 5 trials. few samples on any space may not be sufficiently representative. For TB101, different tasks are highly-correlated (up to 0.87 Spearman-ρ), which may indicate that the base predictor trained on Class-Scene is sufficiently representative for other tasks as well. Further, we investigate cross data-set (D) transfer in Table 4. Training a base predictor on the CIFAR-10 data-set and performing few-shot transfer learning to the NDS Image Net dataset improves prediction accuracy substantially as the transfer dataset size increases. Table 5 studies cross NAS search space (SS) transfer. In this more challenging setting, we use our unified encodings (Section 4.3) to be able to adapt a predictor from one search space to another. Training from scratch on the target search space with 16 samples is never enough to push predictor performance beyond 0.12 KDT, whereas transfer learning from an existing search space is effective in boosting prediction accuracy both in the zero-shot case, and with as few as 4-16 samples at least an 8 sample efficiency improvement when compared to from-scratch predictors with 128 samples. This can provide a concrete way to reuse NAS searches, even across different search spaces and holds promise to make NAS more efficient and sustainable computationally. Comparisons to Prior Cross-Domain Transfer: To compare fairly to prior work, we replicate the experimental settings of GENNAPE (Mills et al., 2022) and CDP (Liu et al., 2022) in Tables 6 and 7 respectively. GENNAPE performs cross-search-space transfer using a base predictor trained on 50k NN architectures on NB101, transferred to NB201. Table 6 shows that GENNAPE is more effective at zero-shot transfer but lags behind FLAN with 50 samples of transfer learning. Note that GENNAPE is an ensemble model using a weighted average of multiple predictors as well as two pairwise classifiers. While the zero-shot performance of this ensemble performs well, all variants of Encodings for Prediction-based Neural Architecture Search 4 8 16 32 0.925 Average Best Accuracy NASBench-101 8 16 32 0.900 NASBench-201 FLAN FLANCAZ FLANT FLANT CAZ 4 16 64 0.930 4 16 64 0.930 Number of Trained Networks Figure 5: End-to-end NAS using an iterative sampling algorithm. FLANT improves performance for low sample counts. NASBench-101 NASBench-201 BONAS Aging BRPNAS Zero-Cost NAS (W) FLANCAZ FLANT CAZ GENNAPE FLANT CAZ Evo. (AE) AE (15k) RAND (3k) Trained models 1000 418 140 50 34 8 16 50 0 8 50 50 32 64 Test Acc. [%] 94.22 94.22 94.22 94.22 94.22 93.58 94.22 94.84 94.16 94.16 94.34 93.27 93.30 93.73 Table 8: A study on the number of trained models required to achieve a specified test accuracy. Cross-Transfer D T SS SS+D SS+T SS+D+T Kendall-τ (+) 0.47 (+) 0.32 (+) 0.28 (+) 0.17 (+) 0.16 (+) 0.10 Table 9: Enhancement in Kendall-τ when transferring predictor across combinations of NAS search spaces (SS), task (T) and data-set (D) in contrast to training from scratch on the target domain from 16 samples. Reported average across suitable sub-sets of Table 3, 4, 5, 16, 17. our FLAN with supplementary encodings outperforms the GENNAPE predictor ensemble after fine-tuning. In Table 7, we compare the cross search space adaptation methods LMMD + PSP (Zhu et al., 2021) introduced in CDP (Liu et al., 2022). CDP employs a progressive strategy, using NASBench-101, NASBench-201 and Tiny DARTS (Liu et al., 2022) for cross NAS Space (SS) transfer, we use a single source space (ENAS) for cross NAS Space (SS) transfer. We find that our predictor with ZCP supplementary encoding and transfer offers over 5 better sample efficiency and 17% better Kendall-τ correlation. These studies further highlight the importance and effectiveness of supplementary encodings in predictor sample-efficiency. Effectiveness of predictor cross-domain transfer depends not only on the predictor design and supplementary encodings, but on the nature of the source and target NAS spaces as well. We find that in some cases where there are very few samples, it may be more beneficial to pre-train a predictor. We train predictors from scratch and with transfer on all 13 NAS spaces, encompassing over 1.5 million NN architectures in the Appendix. Using this data, in Table 9, we summarize these many experiments by showing the average improvement in Kendall-τ metric across combinations of SS, D, and T transfers. All modes of cross-domain transfer improve upon predictors that are trained from scratch, further confirming the promise of this approach in creating transferable and reusable NAS predictors. Neural Architecture Search: To gauge the NAS-efficiency of FLAN, we implement NAS search using the iterative sampling algorithm introduced by Dudziak et al. (2020). With a budget of n models per iteration and m models in the search space, we use our predictor to rank the entire search space, and then select the best n 2 models. We sample the next n 2 models from the top max(512, m 2i ) models, where i is the iteration counter. Table 8 compares our results to the best sample-based NAS results found in the literature. We achieve the same test accuracy as Zero-Cost NAS (W) - Rand (3k) (Abdelfattah et al., 2021) with 2.12 fewer samples on end-to-end NAS with FLANCAZ. GENNAPE pre-trains their base predictor on 50k samples on NB101, and transfers it to NB201. FLANT CAZ pre-trains on 48 fewer NB101 samples (1024) and finds similar architectures at 36% fewer transfer accuracy samples. Experimental setup detailed in A.8. Further, we compare the NAS efficiency of different encoding methods in Figure 5. We find that transfer learning helps in general, with supplemental encodings (FLANT CAZ) providing the best average performance. 6. Conclusion We presented a comprehensive study of NN encoding methods, demonstrating their importance in enhancing the efficiency of accuracy predictors in both scenarios of training from scratch and transfer learning. Through architectural ablations (in Table 1 & Section A.7) and supplementary encodings, we designed a state-of-the-art accuracy predictor, FLAN, that outperforms prior work by 30%. We used FLAN to transfer accuracy predictors across search-spaces (SS), data-sets (D) and tasks (T) spanning 1.5 million NNs across 13 NAS spaces, demonstrating over 8 improvement in sample efficiency, and a 2.12 improvement in practical NAS sample efficiency. We open source our code and data-sets of supplemental encodings to encourage further research on predictor design, the role of encoding in prediction based NAS and transfer learning of predictors. Encodings for Prediction-based Neural Architecture Search Impact Statement We study the impact of supplementary encodings and fewshot transfer on the sample efficiency of prediction-based NAS. This study is conducted on over 1.5 million NN architectures, by generating their structural, score, unsupervised and supervised learned encodings across 13 NAS spaces. Open-sourcing these encodings and the framework will have significant positive impact on NAS research and deployment by allowing effective re-use of knowledge across neural design spaces. We demonstrate the effectiveness of fewshot transfer of predictors, significantly enhancing their predictive ability with very few accuracy samples (over 8 improvement in sample efficiency). For this, we place a strong focus on using existing NAS benchmarks, saving significantly on associated model training costs. We thoroughly investigate the effectiveness of predictor transfer on cross-task, cross-dataset and cross-NAS space scenarios (as shown in Table 9). This investigation reinforces the findings of prior studies (Mills et al., 2022; Liu et al., 2022; Akhauri & Abdelfattah, 2023), suggesting the viability of few-shot predictor transfer across markedly different NAS landscapes. We also bring the attention of the community to supplementary encodings, which are relatively cheap to generate, and can provide a 15% improvement in sample efficiency. NAS generally requires the training of several models during the search stage, to serve as feedback on which architectural features aid accuracy. With these findings, our paper suggests the use of benchmarks to pre-train accuracy predictors, significantly improving the sample efficiency of predictor-based NAS on downstream tasks. Our demonstration of an order of magnitude improvement in sample efficiency of predicting NN accuracy can have a positive societal impact, by drastically reducing the carbon cost of NAS. 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Learning transferable architectures for scalable image recognition. pp. 8697 8710, 06 2018. doi: 10.1109/CVPR.2018. 00907. Encodings for Prediction-based Neural Architecture Search A. Appendix A.1. Best practices for NAS (White et al., 2020; Li & Talwalkar, 2019; Ying et al., 2019; Yang et al., 2020) discuss improving reproducibility and fairness in experimental comparisons for NAS. We thus address the sections released in the NAS best practices checklist by (Lindauer & Hutter, 2019). Best Practice: Release Code for the Training Pipeline(s) you use: We release code for our Predictor, CATE, Arch2Vec encoder training set-up. Best Practice: Release Code for Your NAS Method: We release our code publicly for the BRP-NAS style NAS search. We do not introduce a new NAS method. Best Practice: Use the Same NAS Benchmarks, not Just the Same Datasets: We use the NASBench-101, NASBench-201, NASBench-301, NDS and Trans NASBench-101 datasets for evaluation. We also use a sub-set of Zero Cost Proxies from NAS-Bench-Suite-Zero. Best Practice: Run Ablation Studies: We run ablation studies for the design of FLAN in Table 14, Table 13, Table 11 and Table 14. We conduct ablation studies with different supplementary encodings in the main paper. Best Practice: Use the Same Evaluation Protocol for the Methods Being Compared: We use the same evaluation protocol as TAGATES when comparing encoders across literature. We provide additional larger studies that all follow the same evaluation protocol. Best Practice: Evaluate Performance as a Function of Compute Resources: In this paper, we study the sample efficiency of encodings. We report results in terms of the number of trained models required . This directly correlates with compute resources, depending on the NAS space training procedure. Best Practice: Compare Against Random Sampling and Random Search: We propose a predictor - encoder design methodology, not a NAS method. We use So TA BRP-NAS style NAS algorithm for comparing with existing literature. Best Practice: Perform Multiple Runs with Different Seeds: Our appendix contains information on number of trials as well as tables for all NAS spaces with standard deviation in Table 16 and Table 17. Best Practice: Use Tabular or Surrogate Benchmarks If Possible: All our evaluations are done on publicly available Tabular and Surrogate benchmarks. A.2. Neural Architecture Design Spaces In this paper, multiple distinct neural architecture design spaces are studied. Both NASBench-101(Ying et al., 2019) and NASBench-201(Dong & Yang, 2020) are search spaces based on cells, comprising 423,624 and 15,625 architectures Search space Tasks Num. ZC proxies Num. architectures Total ZC proxy evaluations NAS-Bench-101 1 13 423 625 5 507 125 NAS-Bench-201 1 13 15 625 203 125 DARTS 1 13 5000 65000 ENAS 1 13 4999 64987 PNAS 1 13 4999 64987 NASNet 1 13 4846 62998 Amoeba Net 1 13 4983 64779 DARTSF ix W D 1 13 5000 65000 DARTSLRW D 1 13 5000 65000 ENASF ix W D 1 13 5000 65000 PNASF ix W D 1 13 4559 59267 Trans NASBench-101 Micro 7 12 4096 344 064 Total 18 13 512 308 6 631 332 Table 10: Overview of ZC proxy evaluations in our work. ZCP for Trans NASBench-101 Micro and NASBench201 are borrowed from (Krishnakumar et al., 2022b). Encodings for Prediction-based Neural Architecture Search Figure 6: t-SNE scatterplot of the encodings for a set of architecture families using the ZCP, unified Arch2Vec and unified CATE encodings. Best viewed in color. respectively. NASBench-101 undergoes training on CIFAR-10, whereas NASBench-201 is trained on CIFAR-10, CIFAR100, and Image Net16-120. NASBench-301(Zela et al., 2020) serves as a surrogate NAS benchmark, containing a total of 1018 architectures. Trans NAS-Bench-101(Duan et al., 2021) stands as a NAS benchmark that includes a micro (cell-based) search space with 4096 architectures and a macro search space embracing 3256 architectures. In our paper, we only study Trans NASBench-101 Micro as that is a cell-based search space. These networks are individually trained on seven different tasks derived from the Taskonomy dataset. The NASLib framework unifies these search spaces. The NAS-Bench-Suite Zero(Krishnakumar et al., 2022b) further extends this space by incorporating two datasets from NAS-Bench-360, SVHN, and another four datasets from Taskonomy. Further, the NDS(Radosavovic et al., 2019) spaces are described in Table 11 borrowed from the original paper. Additionally, the NDS data-set has Fix WD data-sets which indicate that the width and depth do not vary in architectures. The NDS data-set has LRWD data-sets which indicate that the learning rates do not vary in architectures. We do not include learning rate related representations in our predictor, while it is possible and may benefit performance. We only look at architectural aspects of the NAS design problem. num ops num nodes output num cells (B) NASNet (Zoph et al., 2018) 13 5 L 71,465,842 Amoeba (Real et al., 2019) 8 5 L 556,628 PNAS (Liu et al., 2018) 8 5 A 556,628 ENAS (Pham et al., 2018) 5 5 L 5,063 DARTS (Liu et al., 2019) 8 4 A 242 Table 11: NAS design spaces. NDS (Radosavovic et al., 2019) summarizes the cell structure for five NAS design spaces. This table lists the number of candidate ops (5 5 conv, 3 3 max pool), number of nodes (excluding the inputs), and which nodes are concatenated for the output ( A if all nodes, L if loose nodes not used as input to other nodes). Given o ops to choose from, there are o2 (j+1)2 choices when adding the jth node, leading to o2k ((k+1)!)2 possible cells with k nodes (of course many of these cells are redundant). The spaces vary substantially; indeed, even exact candidate ops for each vary. A.3. Additional Results In this sub-section, we provide more complete versions of some of the graphs and results in the main paper. The t-SNE scatterplot showcased in Figure 6 demonstrates distinct clustering patterns associated with Arch2Vec based on different search spaces. This pattern is attributed to the binary indexing approach utilized in operations representation. Similar clustering tendencies are also observable for CATE and ZCP. However, it s noteworthy that search spaces like ENASF ix W D and PNAS tend to cluster more closely in the CATE representation. This proximity is influenced by the similarities in their parameter counts. In the case of ZCP, DARTS shows a tendency to cluster within the ENASF ix W D and PNAS spaces, which can be attributed to shared zero-cost characteristics. These observations highlight the distinct nature of the encoding methodologies employed by ZCP, Arch2Vec, and CATE. Quantitative analysis reveals the correlation of parameter count with the respective representations as 0.56 for ZCP, 0.38 for CATE, and 0.13 for Arch2Vec. This quantitative insight underscores the differential impact of encoding strategies on the parameter space representation across various search spaces. Encodings for Prediction-based Neural Architecture Search 1 4 16 64 256 Number of Trained Networks Kendall Tau 8x improvement NASBench-101 1 2 4 8 16 32 64 128 Number of Trained Networks Kendall Tau 2x improvement NASBench-201 1 2 4 8 16 32 64 128 Number of Trained Networks Kendall Tau 128x improvement FLAN FLANZCP FLANCATE FLANArch2Vec FLANCAZ FLANT FLANT ZCP FLANT CATE FLANT Arch2Vec FLANT CAZ TA-GATES GCN Multi Predict Figure 7: Prediction accuracy with different numbers of trained NNs. We investigate the impact of supplemental and unified encodings with FLAN, and compare to prior work. X-axis is logarithmic. Source space for NASBench-201 is NASBench-101 and vice versa. Source space for ENAS is DARTS. 4 8 16 32 Number of Trained Networks Average Best Accuracy NASBench-101 4 8 16 32 64 Number of Trained Networks Average Best Accuracy NASBench-201 4 8 16 32 64 Number of Trained Networks Average Best Accuracy FLAN FLANCATE FLANT FLANT CAZ FLANZCP FLANT CATE FLANT ZCP FLANCAZ FLANArch2Vec FLANT Arch2Vec Figure 8: End-to-end NAS with different predictors using an iterative sampling search algorithm. FLANT improves search efficiency in the low sample count region. Source search-space for NASBench-201 is NASBench-101 and vice versa. Source space for ENASF ix W D is PNAS. A.4. Neural Architecture Search on NASBench-201 CIFAR-100 To demonstrate the effectiveness of our predictor on NAS on more search spaces, we compare FLAN with BRP-NAS to compare predictors, as well as other NAS search methodologies in Figure 10. A.5. On run-time of our predictor Training FLAN is extremely efficient, with our median training time being approximately 7.5 minutes. This implies that modifications to search space descriptions or indexing can be done trivially and FLAN can be re-trained trivially. Further, generating the unified Arch2Vec and CATE encodings can both be done in under an hour on a consumer GPU. The time to transfer to a new search space depends upon the number of samples, our maximum time for transfer in tests was approximately 1 minute. Finally, for inference during NAS, we can evaluate approximately 160 architectures per second. Source NB201 NB301 NB101 NB201 PNASF ix W D ENASF ix W D Target NB101 NB201 NB301 TB101 Amoeba PNASF ix W D Source NASNet DARTS ENAS PNAS DARTSLRW D DARTSF ix W D PNAS Target ENASF ix W D NASNet DARTS ENAS PNAS DARTSLRW D DARTSF ix W D Figure 9: Source and Target Spaces for experiments unless specified otherwise. 10 20 30 40 50 60 Trained Models Avg. Best Test Accuracy [%] FLAN BRP-NAS Aging Evolution REINFORCE Random Figure 10: FLAN with the iterative sampling search algorithm (BRP-NAS) outperforms other popular search methodologies on NASBench-201 CIFAR100. A.6. Experimental Setup In this paper, we focus on standardizing our experiments on entire NAS Design spaces. We open source our code and generated encodings to foster further research. Additionally, we list the primary experimental hyperparameters in Table 12. Encodings for Prediction-based Neural Architecture Search Hyperparameter Value Hyperparameter Value Learning Rate 0.001 Weight Decay 0.00001 Number of Epochs 150 Batch Size 8 Number of Transfer Epochs 30 Transfer Learning Rate 0.001 Graph Type DGF+GAT ensemble Op Embedding Dim 48 Node Embedding Dim 48 Hidden Dim 96 GCN Dims [128, 128, 128, 128, 128] MLP Dims [200, 200, 200] GCN Output Conversion MLP [128, 128] Backward GCN Out Dims [128, 128, 128, 128, 128] Op Emb Update MLP Dims [128] NN Emb Dims 128 Supplementary Encoding Embedder Dims [128, 128] Number of Time Steps 2 Number of Trials 9 Loss Type Pairwise Hinge Loss (Ning et al., 2022) Table 12: Hyperparameters used in main table experiments. Forward Backward NB101 NB201 NB301 Amoeba PNAS NASNet DARTSF ix W D ENASF ix W D TB101 DGF DGF 0.70880.0003 0.79810.0004 0.71290.0001 0.42000.0003 0.37510.0008 0.41910.0038 0.46320.0003 0.47990.0010 0.79390.0001 GAT GAT 0.65350.0000 0.77240.0000 0.79380.0001 0.37510.0018 0.35700.0037 0.31340,0013 0.54410.0005 0.45900.0039 0.74580.0002 DGF+GAT DGF 0.71820.0003 0.0.81060.0000 0.81100.0000 0.385770.0024 0.30090.0064 0.31730.0043 0.55230.0001 0.52570.0021 0.76480.0003 DGF+GAT DGF+GAT 0.73220.0002 0.82000.0004 0.82020.0000 0.45940.0000 0.42250.0004 0.38700.0099 0.55770.0005 0.56850.0016 0.75440.0003 Table 13: We look at different GNN designs on a wider set of design spaces. 128 samples are used to train, and tested on the entire NAS space. We refer to DGF+GAT as Ensemble. It is important to note that our results for the PATH encoding are generated with the naszilla hyper-paramaters described in Table 12. Upon reproducing their set-up on our own MLP network architecture, adjacency representation was much better than path encoding. This further highlights the importance of predictor design. In Table 13, we see that their Meta NN ourperforms our NN design, but only for the PATH encoding. NASBench-101 Timesteps DGF Leaky KQV Number Of Samples Residual Re LU Projection 8 16 32 1 0.3945 0.4939 0.5340 1 0.2425 0.4434 0.5448 1 0.3348 0.5230 0.5829 1 0.4129 0.5301 0.5442 1 0.3132 0.4311 0.5454 1 0.4791 0.4658 0.5123 1 0.4595 0.5098 0.5904 2 0.4628 0.5299 0.4825 2 0.4487 0.4832 0.5582 2 0.3403 0.5428 0.5495 2 0.3562 0.4420 0.4737 2 0.2640 0.5162 0.5316 2 0.3939 0.5081 0.5684 3 0.3899 0.4633 0.5446 3 0.4756 0.5340 0.5484 3 0.3020 0.5025 0.5616 3 0.2957 0.3765 0.5607 3 0.3280 0.4647 0.5552 3 0.3674 0.5241 0.5291 Figure 11: Results of architecture design ablation. Tested on 1000 randomly sampled architectures. Average over 3 trials. Results depict the Kendall-τ Correlation of FLAN with different DGF GAT module implementations. Parameter Value Parameter Value Loss MAE NN Depth 10 NN Width 20 Epochs 200 Batch Size 32 LR 0.01 Figure 12: Hyperparameters used to generate PATH results. Training Samples Adj Meta NN Adj NN Path Meta NN Path NN 72 0.057 0.3270 0.3875 -0.0315 364 0.1464 0.4647 0.6967 -0.0363 729 0.2269 0.5141 0.7524 -0.0023 Figure 13: Study on PATH Encoding for NASBench-101. Tested on 7290 samples. Timesteps DARTSF ix W D ENASF ix W D NB101 TB101 1 0.48700.0002 0.46530.0031 0.70170.0007 0.77890.0002 2 0.46320.0003 0.47990.0010 0.71290.0001 0.79390.0001 4 0.48010.0001 0.48030.0012 0.71330.0001 0.79070.0002 Figure 14: We study the importance of time-steps in the FLAN predictor design. 128 samples are used to train, and tested on the entire NAS space. A.7. Architecture Design Ablation In this section, we take a deep look at key architectural decisions and how they impact the sample efficiency of predictors. Table 15 reproduces prior work (Ning et al., 2022) experimental setting and looks at the impact of Timesteps (TS), Residual Connection (RS), Zero Cost Symmetry Breaking (ZCSB) and Architectural Zero Cost Proxy (AZCP). We find that residual connection RS has a major impact on KDT, causing a dip from 0.66 to 0.59 on the test indicated by 1% of NASBench-101. We extend this experimental setting to Table 14, where we study the impact of time-steps on the entire search space. We find that in 66% of cases, more than 1 time-step has a positive impact on accuracy. It is important to note Encodings for Prediction-based Neural Architecture Search NASBench-201 Timesteps DGF Leaky KQV Number Of Samples Residual Re LU Projection 8 16 32 1 0.5550 0.6265 0.6850 1 0.5415 0.6074 0.6767 1 0.5425 0.6127 0.6841 1 0.5437 0.6115 0.6830 1 0.5529 0.6200 0.6773 1 0.5563 0.6100 0.6766 1 0.5460 0.5883 0.6886 1 0.5303 0.5864 0.6886 2 0.5295 0.6173 0.6796 2 0.5431 0.6025 0.6847 2 0.5452 0.6284 0.6800 2 0.5545 0.5993 0.6758 2 0.5512 0.6204 0.6781 2 0.5396 0.5906 0.6807 2 0.5280 0.6207 0.6781 2 0.5470 0.5945 0.6956 3 0.5488 0.6314 0.6849 3 0.5644 0.6058 0.6751 3 0.5529 0.5994 0.6806 3 0.5457 0.6340 0.6863 3 0.5579 0.5999 0.6909 3 0.5429 0.6321 0.6874 3 0.5372 0.6279 0.6835 3 0.5436 0.5955 0.6862 Timesteps DGF Leaky KQV Number Of Samples Residual Re LU Projection 8 16 32 1 0.1887 0.3354 0.4763 1 0.1436 0.2878 0.3994 1 0.1612 0.3129 0.4290 1 0.1526 0.2919 0.4178 1 0.2085 0.3242 0.4546 1 0.1823 0.3417 0.4837 1 0.1472 0.3096 0.4467 1 0.2031 0.3121 0.4540 2 0.2417 0.3568 0.4666 2 0.2448 0.3617 0.4662 2 0.1804 0.3212 0.4760 2 0.2337 0.3448 0.4397 2 0.1822 0.3238 0.4583 2 0.2183 0.3263 0.4368 2 0.1912 0.3091 0.4516 2 0.1866 0.3125 0.4406 3 0.2523 0.3639 0.4541 3 0.2271 0.3511 0.4496 3 0.1802 0.3199 0.4477 3 0.2586 0.3488 0.4606 3 0.2100 0.3438 0.4442 3 0.1814 0.3107 0.4415 3 0.1770 0.3316 0.4660 3 0.1894 0.3309 0.4581 Table 14: Results of architecture design ablation. Tested on 1000 randomly sampled architectures. Average over 3 trials. Results depict the Kendall-τ Correlation of FLAN with different DGF GAT module implementations. that the impact is lesser than residual connection. 1% of NASBench-101 5% of NASBench-101 TS 1 2 3 1 2 2 2 2 1 2 3 1 1 1 1 RS ZCSB AZCP KDT 0.65 0.67 0.66 0.68 0.66 0.65 0.65 0.59 0.78 0.76 0.76 0.79 0.76 0.78 0.78 Table 15: Ablation for training on x% of 7290 samples on NB101, and testing on 7290 samples on NB101. Finally, we conduct a large scale study on NASBench-101, NASBench-201 and PNAS. In this study, we look at the impact of having a DGF residual , GAT Leaky Re LU and GAT KQV-Projection . From Equation 2, we can see that the projection matrix Wp is shared, whereas in typical attention mechanism, we have different projection matrices for the key, query and value tensors. Thus, using the KQV-Projection implies using Wqp, Wkp and Wvp matrices as follows: Attnj(Xl) = softmax(Leaky Re LU(Aj a(W l qp Xl Wkp Xl j))) Wvp Xl j (4) Xl+1 = Layer Norm j=1 Attnj(Xl) A.8. Predictor Training and Transfer on all NAS Search Spaces In Table 16, we provide the result of training FLAN on all NAS spaces for a range of sample sizes. Note that in this table, we provide results over all neural network architectures in the NAS benchmark space, for a total of 1487731 neural networks. On NASBench-301, we do not provide ZCP and CAZ results, as we do not compute the zero cost proxy for the million NN architectures we rank on that space. Encodings for Prediction-based Neural Architecture Search A.9. End-to-end NAS on all NAS Search Spaces In Figure 17, we provide the NAS results for a range of samples and subset of representations on all 13 NAS spaces. In these figures, we provide results over all neural network architectures in the NAS benchmark space, for a total of 1487731 neural networks. Further, there is a Test Acc. mismatch between Table 8 and Figure 5 for NASBench-201. This is because all our NASBench-201 results use TA-GATES style calculation for determining the validation accuracy. For the NASBench-201 test detailed in Table 8, we use GENNAPEs methodology of calculating the test accuracy. To report our results in the setting specified by GENNAPE, we identify the networks discovered, and average their ori-test accuracy. acc_results = sum([nb2_api.get_more_info( arch_index, cifar10-valid , None, use_12epochs_result=False, is_random=seed)[ valid-accuracy ] for seed in [777, 888, 999]]) /3. Figure 15: TA-GATES validation accuracy calculation. acc_results = nb2_api. query_meta_info_by_index (arch_index). get_metrics( cifar10valid , ori-test )[ accuracy ] Figure 16: GENNAPE test accuracy calculation. Encodings for Prediction-based Neural Architecture Search Average Best Accuracy 0.945 DARTSFix WD 8 32 128 0.910 Average Best Accuracy FLAN FLANArch2Vec FLANZCP FLANCATE FLANCAZ FLANT FLANT Arch2Vec FLANT ZCP FLANT CATE FLANT CAZ Average Best Accuracy 8 32 128 0.930 8 32 128 0.935 Average Best Accuracy NASBench-201 Trans NASBench101 NASBench-301 Number of Trained Networks Figure 17: Neural Architecture Search on all NAS spaces detailed in the paper. Accuracies normalized 0-1 except NB201, NB301. Since we evaluate NB301 on 1 million NNs, NB301 does not have ZCP. NB101 in Figure 7. Source-target search space pairs in Table 9. TB101 task is class scene. Search is conducted over all available networks in the NAS space. Encodings for Prediction-based Neural Architecture Search Search Space Predictor 4 8 16 32 64 128 256 512 FLAN 0.110.05 0.430.00 0.530.00 0.550.00 0.670.00 0.730.00 0.770.00 0.810.00 FLANCAZ 0.320.06 0.310.01 0.490.00 0.600.00 0.660.00 0.740.00 0.780.00 0.810.00 FLANArch2V ec 0.340.03 0.350.06 0.430.00 0.520.00 0.580.00 0.670.00 0.760.00 0.790.00 FLANCAT E 0.240.05 0.440.00 0.480.00 0.590.00 0.650.00 0.730.00 0.780.00 0.810.00 FLANZCP 0.300.01 0.400.02 0.510.00 0.640.00 0.700.00 0.760.00 0.790.00 0.820.00 FLAN 0.280.05 0.420.03 0.590.00 0.640.00 0.770.00 0.810.00 0.860.00 0.890.00 FLANCAZ 0.310.05 0.420.03 0.540.01 0.630.00 0.750.00 0.820.00 0.870.00 0.890.00 FLANArch2V ec 0.290.05 0.450.04 0.590.00 0.630.00 0.760.00 0.810.00 0.870.00 0.890.00 FLANCAT E 0.260.04 0.450.03 0.540.01 0.630.00 0.760.00 0.820.00 0.860.00 0.890.00 FLANZCP 0.270.08 0.430.03 0.570.00 0.640.00 0.750.00 0.820.00 0.860.00 0.890.00 FLAN 0.470.01 0.500.01 0.540.00 0.670.00 0.720.00 0.750.00 0.790.00 0.810.00 FLANCAZ 0.470.01 0.570.00 0.590.00 0.660.00 0.730.00 0.770.00 0.790.00 0.810.00 FLANArch2V ec 0.500.00 0.580.00 0.600.00 0.640.00 0.700.00 0.750.00 0.780.00 0.800.00 FLANCAT E 0.490.00 0.500.01 0.550.01 0.660.00 0.730.00 0.750.00 0.790.00 0.800.00 FLANZCP 0.440.02 0.530.01 0.530.00 0.670.00 0.730.00 0.770.00 0.800.00 0.810.00 NB301 FLAN 0.240.03 0.320.04 0.530.01 0.660.00 0.760.00 0.820.00 0.850.00 0.880.00 FLANArch2V ec 0.240.03 0.300.04 0.510.01 0.640.00 0.740.00 0.810.00 0.830.00 0.860.00 FLANCAT E 0.320.01 0.340.05 0.570.00 0.660.00 0.770.00 0.820.00 0.850.00 0.870.00 FLAN 0.070.00 0.090.00 0.120.00 0.220.00 0.300.00 0.400.00 0.500.00 0.570.00 FLANCAZ 0.070.00 0.070.00 0.240.00 0.380.00 0.500.00 0.540.00 0.600.00 0.620.00 FLANArch2V ec 0.080.00 0.060.00 0.120.00 0.200.00 0.370.00 0.430.00 0.510.00 0.540.00 FLANCAT E 0.080.00 0.070.00 0.130.00 0.200.00 0.350.01 0.430.00 0.520.00 0.530.00 FLANZCP 0.170.02 0.170.02 0.250.00 0.340.01 0.510.00 0.530.00 0.590.00 0.620.00 FLAN 0.020.00 0.040.00 0.100.01 0.120.00 0.260.01 0.430.00 0.540.00 0.610.00 FLANCAZ 0.050.00 0.080.01 0.180.01 0.330.00 0.440.00 0.520.00 0.590.00 0.620.00 FLANArch2V ec 0.010.00 0.040.00 0.080.00 0.130.01 0.310.00 0.420.00 0.530.00 0.600.00 FLANCAT E 0.000.00 0.040.00 0.080.00 0.130.00 0.330.00 0.450.00 0.530.00 0.600.00 FLANZCP 0.070.00 0.100.01 0.210.01 0.340.00 0.460.00 0.540.00 0.600.00 0.630.00 FLAN 0.040.00 0.040.00 0.080.00 0.240.01 0.290.02 0.510.00 0.580.00 0.680.00 FLANCAZ 0.110.01 0.100.00 0.230.01 0.400.01 0.520.00 0.590.00 0.640.00 0.700.00 FLANArch2V ec 0.040.00 0.030.00 0.100.00 0.170.01 0.350.01 0.490.00 0.570.00 0.640.00 FLANCAT E 0.060.00 0.030.00 0.110.01 0.170.00 0.370.01 0.530.00 0.580.00 0.670.00 FLANZCP 0.190.02 0.150.01 0.290.02 0.440.00 0.520.00 0.620.00 0.660.00 0.700.00 FLAN 0.000.00 0.030.00 0.060.00 0.230.00 0.290.00 0.440.00 0.500.00 0.610.00 FLANCAZ 0.040.00 0.100.00 0.220.01 0.380.00 0.450.00 0.540.00 0.590.00 0.620.00 FLANArch2V ec 0.010.00 0.050.00 0.090.00 0.240.00 0.310.00 0.410.00 0.470.00 0.560.00 FLANCAT E 0.000.00 0.060.00 0.080.01 0.270.00 0.340.00 0.420.00 0.510.00 0.570.00 FLANZCP 0.050.01 0.090.01 0.290.01 0.410.00 0.470.00 0.540.00 0.590.00 0.620.00 FLAN 0.020.00 0.000.00 0.100.00 0.350.00 0.320.00 0.450.00 0.530.00 0.640.00 FLANCAZ 0.090.01 0.110.00 0.260.01 0.460.00 0.500.00 0.560.00 0.590.00 0.650.00 FLANArch2V ec 0.030.00 0.020.00 0.080.00 0.240.01 0.320.00 0.420.00 0.510.00 0.560.00 FLANCAT E 0.030.00 0.000.00 0.090.00 0.340.00 0.400.00 0.460.00 0.540.00 0.580.00 FLANZCP 0.130.01 0.110.00 0.330.01 0.520.00 0.540.00 0.560.00 0.610.00 0.650.00 ENAS fix-w-d FLAN 0.010.01 0.060.01 0.280.01 0.410.01 0.480.00 0.530.00 0.600.00 0.650.00 FLANCAZ 0.050.01 0.190.01 0.360.01 0.440.00 0.500.00 0.550.00 0.600.00 0.650.00 FLANArch2V ec 0.030.00 0.070.01 0.290.01 0.380.01 0.440.00 0.490.00 0.570.00 0.620.00 FLANCAT E 0.000.01 0.040.01 0.290.01 0.450.00 0.500.00 0.550.00 0.590.00 0.640.00 FLANZCP 0.100.03 0.200.02 0.340.00 0.470.00 0.500.00 0.550.00 0.590.00 0.640.00 PNAS fix-w-d FLAN 0.050.01 0.180.01 0.260.01 0.310.00 0.430.00 0.570.00 0.610.00 0.660.00 FLANCAZ 0.000.00 0.170.01 0.280.01 0.300.01 0.430.00 0.570.00 0.620.00 0.660.00 FLANArch2V ec 0.000.00 0.170.01 0.270.01 0.260.01 0.410.00 0.550.00 0.610.00 0.660.00 FLANCAT E 0.020.00 0.180.01 0.280.01 0.350.01 0.440.00 0.590.00 0.620.00 0.670.00 FLANZCP 0.050.01 0.180.01 0.280.00 0.310.01 0.440.00 0.580.00 0.620.00 0.660.00 DARTS fix-w-d FLAN 0.080.00 0.030.01 0.210.00 0.290.01 0.460.00 0.560.00 0.620.00 0.670.00 FLANCAZ 0.080.00 0.070.01 0.190.00 0.280.01 0.430.00 0.560.00 0.630.00 0.670.00 FLANArch2V ec 0.060.00 0.060.01 0.200.00 0.240.00 0.420.00 0.530.00 0.610.00 0.660.00 FLANCAT E 0.060.00 0.070.01 0.180.00 0.300.01 0.440.00 0.550.00 0.620.00 0.670.00 FLANZCP 0.040.00 0.050.01 0.180.00 0.300.01 0.470.00 0.570.00 0.630.00 0.670.00 Table 16: Training FLAN from scratch. Encodings for Prediction-based Neural Architecture Search Search Space Predictor 0 4 8 16 32 64 128 256 512 FLANT 0.540.00 0.480.01 0.540.00 0.570.00 0.640.00 0.630.00 0.710.00 0.760.00 0.800.00 FLANT CAZ 0.520.00 0.510.00 0.520.00 0.590.00 0.600.00 0.650.00 0.710.00 0.770.00 0.800.00 FLANT Arch2V ec 0.020.00 0.390.01 0.470.00 0.510.00 0.600.00 0.680.00 0.720.00 0.770.00 0.790.00 FLANT CAT E 0.520.00 0.450.00 0.500.00 0.540.00 0.610.00 0.650.00 0.690.00 0.750.00 0.790.00 FLANT ZCP 0.590.00 0.520.00 0.580.00 0.600.00 0.620.00 0.670.00 0.710.00 0.770.00 0.800.00 FLANT 0.610.00 0.670.00 0.540.05 0.740.00 0.750.00 0.800.00 0.850.00 0.860.00 0.890.00 FLANT CAZ 0.630.00 0.500.01 0.600.01 0.710.00 0.780.00 0.820.00 0.860.00 0.870.00 0.890.00 FLANT Arch2V ec 0.640.00 0.520.02 0.560.00 0.690.00 0.740.00 0.790.00 0.830.00 0.870.00 0.900.00 FLANT CAT E 0.490.00 0.450.02 0.550.00 0.690.00 0.730.00 0.800.00 0.830.00 0.870.00 0.890.00 FLANT ZCP 0.500.00 0.500.00 0.510.02 0.660.00 0.740.00 0.790.00 0.840.00 0.850.00 0.890.00 TB101 FLANT 0.140.00 0.440.01 0.420.03 0.650.00 0.690.00 0.720.00 0.780.00 0.800.00 0.820.00 FLANT CAZ 0.080.00 0.640.00 0.630.00 0.650.00 0.680.00 0.720.00 0.760.00 0.780.00 0.810.00 FLANT Arch2V ec 0.160.00 0.500.02 0.620.00 0.550.01 0.710.00 0.760.00 0.780.00 0.790.00 0.820.00 FLANT ZCP 0.020.00 0.620.00 0.640.00 0.680.00 0.720.00 0.750.00 0.780.00 0.810.00 0.830.00 NB301 FLANT 0.280.00 0.220.01 0.290.00 0.520.00 0.660.00 0.760.00 0.820.00 0.840.00 0.860.00 FLANT Arch2V ec 0.240.00 0.310.00 0.330.00 0.500.01 0.660.00 0.720.00 0.800.00 0.830.00 0.850.00 FLANT CAT E 0.250.00 0.210.02 0.250.01 0.470.01 0.660.00 0.750.00 0.800.00 0.830.00 0.860.00 FLANT 0.330.00 0.230.02 0.300.00 0.340.00 0.350.00 0.440.00 0.490.00 0.560.00 0.600.00 FLANT Arch2V ec 0.310.00 0.290.00 0.290.01 0.320.01 0.340.00 0.430.00 0.470.00 0.520.00 0.560.00 FLANT CAT E 0.360.00 0.340.00 0.380.00 0.320.00 0.410.00 0.420.00 0.470.00 0.550.00 0.600.00 FLANT ZCP 0.450.00 0.390.00 0.420.00 0.460.00 0.450.00 0.540.00 0.540.00 0.570.00 0.610.00 FLANT 0.410.00 0.320.00 0.380.00 0.430.00 0.460.00 0.480.00 0.540.00 0.590.00 0.640.00 FLANT CAZ 0.380.00 0.320.02 0.250.00 0.240.00 0.370.01 0.490.00 0.520.00 0.600.00 0.650.00 FLANT Arch2V ec 0.310.00 0.280.00 0.320.01 0.410.00 0.410.00 0.510.00 0.570.00 0.590.00 0.650.00 FLANT CAT E 0.430.00 0.340.01 0.410.01 0.420.00 0.460.00 0.480.00 0.530.00 0.560.00 0.640.00 FLANT ZCP 0.510.00 0.450.00 0.510.00 0.520.00 0.510.00 0.530.00 0.560.00 0.600.00 0.660.00 FLANT 0.550.00 0.450.01 0.480.00 0.570.00 0.540.00 0.590.00 0.600.00 0.670.00 0.690.00 FLANT CAZ 0.640.00 0.600.00 0.500.01 0.620.00 0.580.00 0.620.00 0.650.00 0.660.00 0.690.00 FLANT Arch2V ec 0.500.00 0.440.01 0.480.02 0.570.00 0.580.00 0.580.00 0.610.00 0.640.00 0.690.00 FLANT CAT E 0.600.00 0.350.02 0.480.00 0.530.00 0.500.01 0.570.00 0.620.00 0.640.00 0.680.00 FLANT ZCP 0.600.00 0.520.01 0.580.00 0.620.00 0.610.00 0.630.00 0.670.00 0.700.00 0.730.00 FLANT 0.460.00 0.420.00 0.420.00 0.470.00 0.450.01 0.510.00 0.560.00 0.600.00 0.640.00 FLANT CAZ 0.520.00 0.480.00 0.440.00 0.480.00 0.490.00 0.520.00 0.540.00 0.620.00 0.660.00 FLANT Arch2V ec 0.510.00 0.380.00 0.390.00 0.510.00 0.500.00 0.550.00 0.620.00 0.610.00 0.670.00 FLANT CAT E 0.530.00 0.400.01 0.380.00 0.490.00 0.550.00 0.570.00 0.600.00 0.610.00 0.650.00 FLANT ZCP 0.550.00 0.510.00 0.500.00 0.550.00 0.560.00 0.570.00 0.610.00 0.620.00 0.660.00 FLANT 0.470.00 0.430.00 0.430.00 0.480.00 0.440.00 0.500.00 0.530.00 0.560.00 0.620.00 FLANT CAZ 0.290.00 0.260.00 0.330.00 0.310.01 0.400.00 0.480.00 0.550.00 0.580.00 0.630.00 FLANT Arch2V ec 0.410.00 0.380.01 0.350.01 0.450.00 0.470.00 0.500.00 0.530.00 0.550.00 0.620.00 FLANT CAT E 0.440.00 0.410.00 0.420.00 0.400.01 0.460.00 0.510.00 0.470.00 0.560.00 0.610.00 FLANT ZCP 0.510.00 0.480.00 0.510.00 0.540.00 0.530.00 0.550.00 0.600.00 0.600.00 0.640.00 ENAS fix-w-d FLANT 0.270.00 0.260.00 0.280.01 0.360.00 0.410.00 0.470.00 0.500.00 0.530.00 0.570.00 FLANT CAZ 0.410.00 0.370.00 0.370.00 0.360.00 0.420.00 0.500.00 0.510.00 0.550.00 0.600.00 FLANT Arch2V ec 0.330.00 0.270.01 0.300.01 0.320.00 0.300.00 0.410.00 0.460.00 0.520.00 0.550.00 FLANT CAT E 0.330.00 0.280.00 0.320.01 0.380.00 0.390.00 0.430.00 0.470.00 0.520.00 0.590.00 FLANT ZCP 0.380.00 0.380.00 0.340.01 0.440.00 0.440.00 0.480.00 0.550.00 0.550.00 0.600.00 PNAS fix-w-d FLANT 0.420.00 0.340.00 0.400.00 0.330.00 0.400.00 0.430.00 0.480.00 0.500.00 0.530.00 FLANT CAZ 0.370.00 0.360.01 0.400.00 0.440.00 0.470.00 0.510.00 0.530.00 0.590.00 0.620.00 FLANT Arch2V ec 0.280.00 0.260.00 0.340.00 0.390.00 0.390.00 0.440.00 0.520.00 0.600.00 0.640.00 FLANT CAT E 0.430.00 0.360.01 0.360.00 0.400.00 0.380.00 0.450.00 0.490.00 0.530.00 0.560.00 FLANT ZCP 0.440.00 0.370.01 0.390.01 0.430.00 0.440.00 0.470.00 0.470.00 0.540.00 0.570.00 DARTS fix-w-d FLANT 0.280.00 0.130.01 0.290.00 0.280.00 0.280.00 0.360.00 0.400.00 0.500.00 0.560.00 FLANT Arch2V ec 0.140.00 0.110.01 0.220.00 0.280.00 0.310.00 0.410.00 0.450.00 0.580.00 0.660.00 FLANT CAT E 0.230.00 0.220.00 0.220.00 0.300.00 0.320.00 0.400.00 0.410.00 0.470.00 0.560.00 FLANT ZCP 0.290.00 0.230.01 0.340.01 0.290.01 0.360.01 0.400.00 0.460.00 0.530.00 0.600.00 Table 17: Transfer Learning of the FLAN predictor. Source spaces are provided in Table 9