Scalable sampling of molecular states in thermodynamic equilibrium is a long-standing challenge in statistical physics. Boltzmann generators tackle this problem by pairing normalizing flows with importance sampling to obtain uncorrelated samples under the target distribution. In this paper, we extend the Boltzmann generator framework with two key contributions, denoting our framework Sequential Boltzmann Generators (SBG). The first is a highly efficient Transformer-based normalizing flow operating directly on all-atom Cartesian coordinates. In contrast to the equivariant continuous flows of prior methods, we leverage exactly invertible non-equivariant architectures which are highly efficient during both sample generation and likelihood evaluation. This efficiency unlocks more sophisticated inference strategies beyond standard importance sampling. In particular, we perform inference-time scaling of flow samples using a continuous-time variant of sequential Monte Carlo, in which flow samples are transported towards the target distribution with annealed Langevin dynamics. SBG achieves state-of-the-art performance w.r.t. all metrics on peptide systems, demonstrating the first equilibrium sampling in Cartesian coordinates of tri-, tetra- and hexa-peptides that were thus far intractable for prior Boltzmann generators.

Transformers for graph data are increasingly widely studied and successful in numerous learning tasks. Graph inductive biases are crucial for Graph Transformers, and previous works incorporate them using message-passing modules and/or positional encodings. However, Graph Transformers that use message-passing inherit known issues of message-passing, and differ significantly from Transformers used in other domains, thus making transfer of research advances more difficult. On the other hand, Graph Transformers without message-passing often perform poorly on smaller datasets, where inductive biases are more crucial. To bridge this gap, we propose the Graph Inductive bias Transformer (GRIT) --- a new Graph Transformer that incorporates graph inductive biases without using message passing. GRIT is based on several architectural changes that are each theoretically and empirically justified, including: learned relative positional encodings initialized with random walk probabilities, a flexible attention mechanism that updates node and node-pair representations, and injection of degree information in each layer. We prove that GRIT is expressive --- it can express shortest path distances and various graph propagation matrices. GRIT achieves state-of-the-art empirical performance across a variety of graph datasets, thus showing the power that Graph Transformers without message-passing can deliver.

As a variant of standard convolution, a dilated convolution can control effective receptive fields and handle large scale variance of objects without introducing additional computational costs. To fully explore the potential of dilated convolution, we proposed a new type of dilated convolution (referred to as inception convolution), where the convolution operations have independent dilation patterns among different axes, channels and layers. To develop a practical method for learning complex inception convolution based on the data, a simple but effective search algorithm, referred to as efficient dilation optimization (EDO), is developed. Based on statistical optimization, the EDO method operates in a low-cost manner and is extremely fast when it is applied on large scale datasets. Empirical results validate that our method achieves consistent performance gains for image recognition, object detection, instance segmentation, human detection, and human pose estimation. For instance, by simply replacing the 3 × 3 standard convolution in the ResNet-50 backbone with inception convolution, we significantly improve the AP of Faster R-CNN from 36.4% to 39.2% on MS COCO.

We present BN-NAS, neural architecture search with Batch Normalization (BN-NAS), to accelerate neural architecture search (NAS). BN-NAS can significantly reduce the time required by model training and evaluation in NAS. Specifically, for fast evaluation, we propose a BN-based indicator for predicting subnet performance at a very early training stage. The BN-based indicator further facilitates us to improve the training efficiency by only training the BN parameters during the supernet training. This is based on our observation that training the whole supernet is not necessary while training only BN parameters accelerates network convergence for network architecture search. Extensive experiments show that our method can significantly shorten the time of training supernet by more than 10 times and shorten the time of evaluating subnets by more than 600,000 times without losing accuracy. The source codes are available at https://github.com/bychen515/BNNAS.

We introduce the first Neural Architecture Search (NAS) method to find a better transformer architecture for image recognition. Recently, transformers without CNN-based backbones are found to achieve impressive performance for image recognition. However, the transformer is designed for NLP tasks and thus could be sub-optimal when directly used for image recognition. In order to improve the visual representation ability for transformers, we propose a new search space and searching algorithm. Specifically, we introduce a locality module that models the local correlations in images explicitly with fewer computational cost. With the locality module, our search space is defined to let the search algorithm freely trade off between global and local information as well as optimizing the low-level design choice in each module. To tackle the problem caused by huge search space, a hierarchical neural architecture search method is proposed to search the optimal vision transformer from two levels separately with the evolutionary algorithm. Extensive experiments on the ImageNet dataset demonstrate that our method can find more discriminative and efficient trans-former variants than the ResNet family (e.g., ResNet101) and the baseline ViT for image classification. The source codes are available at https://github.com/bychen515/GLiT.

Automation of neural architecture design has been a coveted alternative to human experts. Various search methods have been proposed aiming to find the optimal architecture in the search space. One would expect the search results to improve when the search space grows larger since it would potentially contain more performant candidates. Surprisingly, we observe that enlarging search space is unbeneficial or even detrimental to existing NAS methods such as DARTS, ProxylessNAS, and SPOS. This counterintuitive phenomenon suggests that enabling existing methods to large search space regimes is non-trivial. However, this problem is less discussed in the literature.We present a Neural Search-space Evolution (NSE) scheme, the first neural architecture search scheme designed especially for large space neural architecture search problems. The necessity of a well-designed search space with constrained size is a tacit consent in existing methods, and our NSE aims at minimizing such necessity. Specifically, the NSE starts with a search space subset, then evolves the search space by repeating two steps: 1) search an optimized space from the search space subset, 2) refill this subset from a large pool of operations that are not traversed. We further extend the flexibility of obtainable architectures by introducing a learnable multi-branch setting. With the proposed method, we achieve 77.3% top-1 retrain accuracy on ImageNet with 333M FLOPs, which yielded a state-of-the-art performance among previous auto-generated architectures that do not involve knowledge distillation or weight pruning. When the latency constraint is adopted, our result also performs better than the previous best-performing mobile models with a 77.9% Top-1 retrain accuracy. Code is available at https://github.com/orashi/NSENAS.

Quantization Neural Networks (QNN) have attracted a lot of attention due to their high efficiency. To enhance the quantization accuracy, prior works mainly focus on designing advanced quantization algorithms but still fail to achieve satisfactory results under the extremely low-bit case. In this work, we take an architecture perspective to investigate the potential of high-performance QNN. Therefore, we propose to combine Network Architecture Search methods with quantization to enjoy the merits of the two sides. However, a naive combination inevitably faces unacceptable time consumption or unstable training problem. To alleviate these problems, we first propose the joint training of architecture and quantization with a shared step size to acquire a large number of quantized models. Then a bit-inheritance scheme is introduced to transfer the quantized models to the lower bit, which further reduces the time cost and meanwhile improves the quantization accuracy. Equipped with this overall framework, dubbed as Once Quantization-Aware Training (OQAT), our searched model family, OQATNets, achieves a new state-of-the-art compared with various architectures under different bit-widths. In particular, OQAT-2bit-M achieves 61.6% ImageNet Top-1 accuracy, outperforming 2-bit counterpart MobileNetV3 by a large margin of 9% with 10% less computation cost. A series of quantization-friendly architectures are identified easily and extensive analysis can be made to summarize the interaction between quantization and neural architectures. Codes and models are released at https://github.com/LaVieEnRoseSMZ/OQA

Automated data augmentation (ADA) techniques have played an important role in boosting the performance of deep models. Such techniques mostly aim to optimize a parameterized distribution over a discrete augmentation space. Thus, are restricted by the discretization of the search space which normally is handcrafted. To overcome the limitations, we take the first step to constructing a continuous mapping from $\mathbb{R}^d$ to image transformations (an augmentation space). Using this mapping, we take a novel approach where 1) we pose the ADA as a continuous optimization problem over the parameters of the augmentation distribution; and 2) use Stochastic Gradient Langevin Dynamics to learn and sample augmentations. This allows us to potentially explore the space of infinitely many possible augmentations, which otherwise was not possible due to the discretization of the space. This view of ADA is radically different from the standard discretization based view of ADA, and it opens avenues for utilizing the vast efficient gradient-based algorithms available for continuous optimization problems. Results over multiple benchmarks demonstrate the efficiency improvement of this work compared with previous methods.

Neural architecture search (NAS) has demonstrated much success in automatically designing effective neural network architectures. To improve the efficiency of NAS, previous approaches adopt weight sharing method to force all models share the same set of weights. However, it has been observed that a model performing better with shared weights does not necessarily perform better when trained alone. In this paper, we analyse existing weight sharing one-shot NAS approaches from a Bayesian point of view and identify the Posterior Fading problem, which compromises the effectiveness of shared weights. To alleviate this problem, we present a novel approach to guide the parameter posterior towards its true distribution. Moreover, a hard latency constraint is introduced during the search so that the desired latency can be achieved. The resulted method, namely Posterior Convergent NAS (PC-NAS), achieves state-of-the-art performance under standard GPU latency constraint on ImageNet.

The recent progress on automatically searching augmentation policies has boosted the performance substantially for various tasks. A key component of automatic augmentation search is the evaluation process for a particular augmentation policy, which is utilized to return reward and usually runs thousands of times. A plain evaluation process, which includes full model training and validation, would be time-consuming. To achieve efficiency, many choose to sacrifice evaluation reliability for speed. In this paper, we dive into the dynamics of augmented training of the model. This inspires us to design a powerful and efficient proxy task based on the Augmentation-Wise Weight Sharing (AWS) to form a fast yet accurate evaluation process in an elegant way. Comprehensive analysis verifies the superiority of this approach in terms of effectiveness and efficiency. The augmentation policies found by our method achieve superior accuracies compared with existing auto-augmentation search methods. On CIFAR-10, we achieve a top-1 error rate of 1.24%, which is currently the best performing single model without extra training data. On ImageNet, we get a top-1 error rate of 20.36% for ResNet-50, which leads to 3.34% absolute error rate reduction over the baseline augmentation.

Designing an effective loss function plays an important role in visual analysis. Most existing loss function designs rely on hand-crafted heuristics that require domain experts to explore the large design space, which is usually sub-optimal and time-consuming. In this paper, we propose AutoML for Loss Function Search (AM-LFS) which leverages REINFORCE to search loss functions during the training process. The key contribution of this work is the design of search space which can guarantee the generalization and transferability on different vision tasks by including a bunch of existing prevailing loss functions in a unified formulation. We also propose an efficient optimization framework which can dynamically optimize the parameters of loss function's distribution during training. Extensive experimental results on four benchmark datasets show that, without any tricks, our method outperforms existing hand-crafted loss functions in various computer vision tasks.

Data augmentation is critical to the success of modern deep learning techniques. In this paper, we propose Online Hyper-parameter Learning for Auto-Augmentation (OHL-Auto-Aug), an economical solution that learns the augmentation policy distribution along with network training. Unlike previous methods on auto-augmentation that search augmentation strategies in an offline manner, our method formulates the augmentation policy as a parameterized probability distribution, thus allowing its parameters to be optimized jointly with network parameters. Our proposed OHL-Auto-Aug eliminates the need of re-training and dramatically reduces the cost of the overall search process, while establishes significantly accuracy improvements over baseline models. On both CIFAR-10 and ImageNet, our method achieves remarkable on search accuracy, 60x faster on CIFAR-10 and 24x faster on ImageNet, while maintaining competitive accuracies.

Convolutional Neural Networks(CNNs) are both computation and memory inten-sive which hindered their deployment in mobile devices. Inspired by the relevantconcept in neural science literature, we propose Synaptic Pruning: a data-drivenmethod to prune connections between input and output feature maps with a newlyproposed class of parameters called Synaptic Strength. Synaptic Strength is de-signed to capture the importance of a connection based on the amount of informa-tion it transports. Experiment results show the effectiveness of our approach. OnCIFAR-10, we prune connections for various CNN models with up to96%, whichresults in significant size reduction and computation saving. Further evaluation onImageNet demonstrates that synaptic pruning is able to discover efficient modelswhich is competitive to state-of-the-art compact CNNs such as MobileNet-V2andNasNet-Mobile. Our contribution is summarized as following: (1) We introduceSynaptic Strength, a new class of parameters for CNNs to indicate the importanceof each connections. (2) Our approach can prune various CNNs with high com-pression without compromising accuracy. (3) Further investigation shows, theproposed Synaptic Strength is a better indicator for kernel pruning compared withthe previous approach in both empirical result and theoretical analysis.