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Theory · Probabilistic Methods

Christian Horvat, Jean-Pascal Pfister

Diffusion models are generative models that have recently demonstrated impressive performances in terms of sampling quality and density estimation in high dimensions. They rely on a forward continuous diffusion process and a backward continuous denoising process, which can be described by a time-dependent vector field and is used as a generative model. In the original formulation of the diffusion model, this vector field is assumed to be the score function (i.e. it is the gradient of the log-probability at a given time in the diffusion process). Curiously, on the practical side, most studies on diffusion models implement this vector field as a neural network function and do not constrain it be the gradient of some energy function (that is, most studies do not constrain the vector field to be conservative). Even though some studies investigated empirically whether such a constraint will lead to a performance gain, they lead to contradicting results and failed to provide analytical results. Here, we provide three analytical results regarding the extent of the modeling freedom of this vector field. {Firstly, we propose a novel decomposition of vector fields into a conservative component and an orthogonal component which satisfies a given (gauge) freedom. Secondly, from this orthogonal decomposition, we show that exact density estimation and exact sampling is achieved when the conservative component is exactly equals to the true score and therefore conservativity is neither necessary nor sufficient to obtain exact density estimation and exact sampling. Finally, we show that when it comes to inferring local information of the data manifold, constraining the vector field to be conservative is desirable.

Applications · Neuroscience, Cognitive Science

Yizhou Jiang, Kunlin Hu, Tianren Zhang, Haichuan Gao, Yuqian Liu, Ying Fang, Feng Chen

Spiking neural networks (SNNs) are energy-efficient and hold great potential for large-scale inference. Since training SNNs from scratch is costly and has limited performance, converting pretrained artificial neural networks (ANNs) to SNNs is an attractive approach that retains robust performance without additional training data and resources. However, while existing conversion methods work well on convolution networks, emerging Transformer models introduce unique mechanisms like self-attention and test-time normalization, leading to non-causal non-linear interactions unachievable by current SNNs. To address this, we approximate these operations in both temporal and spatial dimensions, thereby providing the first SNN conversion pipeline for Transformers. We propose \textit{Universal Group Operators} to approximate non-linear operations spatially and a \textit{Temporal-Corrective Self-Attention Layer} that approximates spike multiplications at inference through an estimation-correction approach. Our algorithm is implemented on a pretrained ViT-B/32 from CLIP, inheriting its zero-shot classification capabilities, while improving control over conversion losses. To our knowledge, this is the first direct training-free conversion of a pretrained Transformer to a purely event-driven SNN, promising for neuromorphic hardware deployment.

Applications

Ge Yan, Hongxu Chen, Kaisen Pan, Junchi Yan

With the arrival of the Noisy Intermediate-Scale Quantum (NISQ) era, Variational Quantum Algorithms (VQAs) have emerged as popular approaches to obtain possible quantum advantage in the relatively near future. In particular, how to effectively incorporate the common symmetries in physical systems as hard constraints in VQAs remains a critical and open question. In this paper, we revisit the Hamming Weight (HW) preserving ansatz and establish the links from ansatz to various symmetries and constraints, which both enlarges the usage of HW preserving ansatz and provides a coherent solution for constrained VQAs. Meanwhile, we utilize the quantum optimal control theory and quantum overparameterization theory to analyze the capability and expressivity of HW preserving ansatz and verify these theoretical results on unitary approximation problem. We conduct detailed numerical experiments on two well-studied symmetry-preserving problems, namely ground state energy estimation and feature selection in machine learning. The superior performance demonstrates the efficiency and supremacy of the proposed HW preserving ansatz on constrained VQAs.

Deep Learning · Robustness

Kai Xu, Rongyu Chen, Gianni Franchi, Angela Yao

Activation shaping has proven highly effective for identifying out-of-distribution (OOD) samples post-hoc. Activation shaping prunes and scales network activations before estimating the OOD energy score; such an extremely simple approach achieves state-of-the-art OOD detection with minimal in-distribution (ID) accuracy drops. This paper analyzes the working mechanism behind activation shaping. We directly show that the benefits for OOD detection derive only from scaling, while pruning is detrimental. Based on our analysis, we propose SCALE, an even simpler yet more effective post-hoc network enhancement method for OOD detection. SCALE attains state-of-the-art OOD detection performance without any compromises on ID accuracy. Furthermore, we integrate scaling concepts into learning and propose Intermediate Tensor SHaping (ISH) for training-time OOD detection enhancement. ISH achieves significant AUROC improvements for both near- and far-OOD, highlighting the importance of activation distributions in emphasizing ID data characteristics. Our code and models are available at https://github.com/kai422/SCALE.

Applications · Language, Speech and Dialog

Haozhe Ji, Pei Ke, Hongning Wang, Minlie Huang

Despite the remarkable advances in language modeling, current mainstream decoding methods still struggle to generate texts that align with human texts across different aspects. In particular, sampling-based methods produce less-repetitive texts which are often disjunctive in discourse, while search-based methods maintain topic coherence at the cost of increased repetition. Overall, these methods fall short in achieving holistic alignment across a broad range of aspects. In this work, we frame decoding from a language model as an optimization problem with the goal of strictly matching the expected performance with human texts measured by multiple metrics of desired aspects simultaneously. The resulting decoding distribution enjoys an analytical solution that scales the input language model distribution via a sequence-level energy function defined by these metrics. And most importantly, we prove that this induced distribution is guaranteed to improve the perplexity on human texts, which suggests a better approximation to the underlying distribution of human texts. To facilitate tractable sampling from this globally normalized distribution, we adopt the Sampling-Importance-Resampling technique. Experiments on various domains and model scales demonstrate the superiority of our method in metrics alignment with human texts and human evaluation over strong baselines.

Reinforcement Learning · Batch/Offline

Wenhao Li

Temporal abstraction and efficient planning pose significant challenges in offline reinforcement learning, mainly when dealing with domains that involve temporally extended tasks and delayed sparse rewards. Existing methods typically plan in the raw action space and can be inefficient and inflexible. Latent action spaces offer a more flexible approach, capturing only possible actions within the behavior policy support and decoupling the temporal structure between planning and modeling. However, current latent-action-based methods are limited to discrete spaces and require expensive planning steps. This paper presents a unified framework for continuous latent action space representation learning and planning by leveraging latent, score-based diffusion models. We establish the theoretical equivalence between planning in the latent action space and energy-guided sampling with a pretrained diffusion model and introduce a novel sequence-level exact sampling method. Our proposed method, $\texttt{LatentDiffuser}$, demonstrates competitive performance on low-dimensional locomotion control tasks and surpasses existing methods in higher-dimensional tasks.

Deep Learning · Robustness

Bhaskar Mukhoty, Hilal AlQuabeh, Giulia De Masi, Huan Xiong, Bin Gu

The spiking neural networks are inspired by the biological neurons that employ binary spikes to propagate information in the neural network. It has garnered considerable attention as the next-generation neural network, as the spiking activity simplifies the computation burden of the network to a large extent and is known for its low energy deployment enabled by specialized neuromorphic hardware. One popular technique to feed a static image to such a network is rate encoding, where each pixel is encoded into random binary spikes, following a Bernoulli distribution that uses the pixel intensity as bias. By establishing a novel connection between rate-encoding and randomized smoothing, we give the first provable robustness guarantee for spiking neural networks against adversarial perturbation of inputs bounded under $l_1$-norm. We introduce novel adversarial training algorithms for rate-encoded models that significantly improve the state-of-the-art empirical robust accuracy result. Experimental validation of the method is performed across various static image datasets, including CIFAR-10, CIFAR-100 and ImageNet-100. The code is available at \url{https://github.com/BhaskarMukhoty/CertifiedSNN}.

Deep Learning · Generative Models and Autoencoders

Johannes Hertrich, Christian Wald, Fabian Altekrüger, Paul Hagemann

Maximum mean discrepancy (MMD) flows suffer from high computational costs in large scale computations.In this paper, we show that MMD flows with Riesz kernels $K(x,y) = - \|x-y\|^r$, $r \in (0,2)$have exceptional properties which allow their efficient computation.We prove that the MMD of Riesz kernels, which is also known as energy distance, coincides with the MMD of their sliced version.As a consequence, the computation of gradients of MMDs can be performed in the one-dimensional setting.Here, for $r=1$, a simple sorting algorithm can be applied to reduce the complexityfrom $O(MN+N^2)$ to $O((M+N)\log(M+N))$ for two measures with $M$ and $N$ support points.As another interesting follow-up result, the MMD of compactly supported measurescan be estimated from above and below by the Wasserstein-1 distance.For the implementations we approximate the gradient of the sliced MMD by using only a finite number $P$ of slices. We show that the resulting error has complexity \smash{$O(\sqrt{d/P})$}, where $d$ is the data dimension. These results enable us to train generative models by approximating MMD gradient flows by neural networks evenfor image applications. We demonstrate the efficiency of our model by image generation on MNIST, FashionMNIST and CIFAR10.

Applications · Chemistry and Drug Discovery

Jiarui Lu, Bozitao Zhong, Zuobai Zhang, Jian Tang

The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the conformational space through numerically evolving the system via Markov chain or Newtonian mechanics. However, the high-energy barrier of the force fields can hamper the exploration of both methods by the rare event, resulting in inadequately sampled ensemble without exhaustive running. Existing learning-based approaches perform direct sampling yet heavily rely on target-specific simulation data for training, which suffers from high data acquisition cost and poor generalizability. Inspired by simulated annealing, we propose Str2Str, a novel structure-to-structure translation framework capable of zero-shot conformation sampling with roto-translation equivariant property. Our method leverages an amortized denoising score matching objective trained on general crystal structures and has no reliance on simulation data during both training and inference. Experimental results across several benchmarking protein systems demonstrate that Str2Str outperforms previous state-of-the-art generative structure prediction models and can be orders of magnitude faster compared with long MD simulations.

Applications · Chemistry and Drug Discovery

Artem Tsypin, Leonid A. Ugadiarov, Kuzma Khrabrov, Alexander Telepov, Egor Rumiantsev, Alexey Skrynnik, Aleksandr Panov, Dmitry P. Vetrov, Elena Tutubalina, Artur Kadurin

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design.Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical simulator (oracle) as anti-gradients.However, this is a computationally expensive approach that requires many interactions with a physical simulator.One way to accelerate this procedure is to replace the physical simulator with a neural network.Despite recent progress in neural networks for molecular conformation energy prediction, such models are prone to errors due to distribution shift, leading to inaccurate energy minimization.We find that the quality of energy minimization with neural networks can be improved by providing optimization trajectories as additional training data.Still, obtaining complete optimization trajectories demands a lot of additional computations.To reduce the required additional data, we present the Gradual Optimization Learning Framework (GOLF) for energy minimization with neural networks.The framework consists of an efficient data-collecting scheme and an external optimizer.The external optimizer utilizes gradients from the energy prediction model to generate optimization trajectories, and the data-collecting scheme selects additional training data to be processed by the physical simulator. Our results demonstrate that the neural network trained with GOLF performs \textit{on par} with the oracle on a benchmark of diverse drug-like molecules using significantly less additional data.

Deep Learning · Algorithms

Yaoyu Zhu, Jianhao Ding, Tiejun Huang, Xiaodong Xie, Zhaofei Yu

Spiking neural networks (SNNs), attributed to the binary, event-driven nature of spikes, possess heightened biological plausibility and enhanced energy efficiency on neuromorphic hardware compared to analog neural networks (ANNs). Mainstream SNN training schemes apply backpropagation-through-time (BPTT) with surrogate gradients to replace the non-differentiable spike emitting process during backpropagation. While achieving competitive performance, the requirement for storing intermediate information at all time-steps incurs higher memory consumption and fails to fulfill the online property crucial to biological brains. Our work focuses on online training techniques, aiming for memory efficiency while preserving biological plausibility. The limitation of not having access to future information in early time steps in online training has constrained previous efforts to incorporate advantageous modules such as batch normalization. To address this problem, we propose Online Spiking Renormalization (OSR) to ensure consistent parameters between testing and training, and Online Threshold Stabilizer (OTS) to stabilize neuron firing rates across time steps. Furthermore, we design a novel online approach to compute the sample mean and variance over time for OSR. Experiments conducted on various datasets demonstrate the proposed method's superior performance among SNN online training algorithms.Our code is available at https://github.com/zhuyaoyu/SNN-online-normalization.

Xiaotong Li, Zixuan Hu, Yixiao Ge, Ying Shan, Ling-Yu Duan

Transfer learning has become crucial in computer vision tasks due to the vast availability of pre-trained deep learning models. However, selecting the optimal pre-trained model from a diverse pool for a specific downstream task remains a challenge. Existing methods for measuring the transferability of pre-trained models rely on statistical correlations between encoded static features and task labels, but they overlook the impact of underlying representation dynamics during fine-tuning, leading to unreliable results, especially for self-supervised models. In this paper, we present an insightful physics-inspired approach named PED to address these challenges. We reframe the challenge of model selection through the lens of potential energy and directly model the interaction forces that influence fine-tuning dynamics. By capturing the motion of dynamic representations to decline the potential energy within a force-driven physical model, we can acquire an enhanced and more stable observation for estimating transferability. The experimental results on 10 downstream tasks and 12 self-supervised models demonstrate that our approach can seamlessly integrate into existing ranking techniques and enhance their performances, revealing its effectiveness for the model selection task and its potential for understanding the mechanism in transfer learning. Code is available at https://github.com/lixiaotong97/PED.

Jiwen Yu, Yinhuai Wang, Chen Zhao, Bernard Ghanem, Jian Zhang

Recently, conditional diffusion models have gained popularity in numerous applications due to their exceptional generation ability. However, many existing methods are training-required. They need to train a time-dependent classifier or a condition-dependent score estimator, which increases the cost of constructing conditional diffusion models and is inconvenient to transfer across different conditions. Some current works aim to overcome this limitation by proposing training-free solutions, but most can only be applied to a specific category of tasks and not to more general conditions. In this work, we propose a training-Free conditional Diffusion Model (FreeDoM) used for various conditions. Specifically, we leverage off-the-shelf pre-trained networks, such as a face detection model, to construct time-independent energy functions, which guide the generation process without requiring training. Furthermore, because the construction of the energy function is very flexible and adaptable to various conditions, our proposed FreeDoM has a broader range of applications than existing training-free methods. FreeDoM is advantageous in its simplicity, effectiveness, and low cost. Experiments demonstrate that FreeDoM is effective for various conditions and suitable for diffusion models of diverse data domains, including image and latent code domains.

Ziqing Wang, Yuetong Fang, Jiahang Cao, Qiang Zhang, Zhongrui Wang, Renjing Xu

The combination of Spiking Neural Networks (SNNs) and Transformers has attracted significant attention due to their potential for high energy efficiency and high-performance nature. However, existing works on this topic typically rely on direct training, which can lead to suboptimal performance. To address this issue, we propose to leverage the benefits of the ANN-to-SNN conversion method to combine SNNs and Transformers, resulting in significantly improved performance over existing state-of-the-art SNN models. Furthermore, inspired by the quantal synaptic failures observed in the nervous system, which reduce the number of spikes transmitted across synapses, we introduce a novel Masked Spiking Transformer (MST) framework. This incorporates a Random Spike Masking (RSM) method to prune redundant spikes and reduce energy consumption without sacrificing performance. Our experimental results demonstrate that the proposed MST model achieves a significant reduction of 26.8% in power consumption when the masking ratio is 75% while maintaining the same level of performance as the unmasked model. The code is available at: https://github.com/bic-L/Masked-Spiking-Transformer.

Yufei Guo, Xiaode Liu, Yuanpei Chen, Liwen Zhang, Weihang Peng, Yuhan Zhang, Xuhui Huang, Zhe Ma

Spiking Neural Networks (SNNs) as one of the biology-inspired models have received much attention recently. It can significantly reduce energy consumption since they quantize the real-valued membrane potentials to 0/1 spikes to transmit information thus the multiplications of activations and weights can be replaced by additions when implemented on hardware. However, this quantization mechanism will inevitably introduce quantization error, thus causing catastrophic information loss. To address the quantization error problem, we propose a regularizing membrane potential loss (RMP-Loss) to adjust the distribution which is directly related to quantization error to a range close to the spikes. Our method is extremely simple to implement and straightforward to train an SNN. Furthermore, it is shown to consistently outperform previous state-of-the-art methods over different network architectures and datasets.

Samitha Herath, Basura Fernando, Ehsan Abbasnejad, Munawar Hayat, Shahram Khadivi, Mehrtash Harandi, Hamid Rezatofighi, Gholamreza Haffari

We propose an Unsupervised Domain Adaptation (UDA) method by making use of Energy-Based Learning (EBL) and demonstrate 1. EBL can be used to improve the instance selection for a self-training task on the unlabelled target domain, and 2. alignment and normalizing energy scores can learn domain-invariant representations. For the former, we show that an energy-based selection criterion can be used to model instance selections by mimicking the joint distribution between data and predictions in the target domain. As per learning domain invariant representations, we show that stable domain alignment can be achieved by a combined energy alignment and an energy normalization process. We implement our method in consistent with the vision-transformer (ViT) backbone and empirically show that our proposed method can outperform state-of-the-art ViT based UDA methods on diverse benchmarks (DomainNet, OfficeHome, and VISDA2017).

Aritra Bhowmik, Yu Wang, Nora Baka, Martin R. Oswald, Cees G. M. Snoek

The goal of this paper is to detect objects by exploiting their interrelationships. Contrary to existing methods, which learn objects and relations separately, our key idea is to learn the object-relation distribution jointly. We first propose a novel way of creating a graphical representation of an image from inter-object relation priors and initial class predictions, we call a context-likelihood graph. We then learn the joint distribution with an energy-based modeling technique which allows to sample and refine the context-likelihood graph iteratively for a given image. Our formulation of jointly learning the distribution enables us to generate a more accurate graph representation of an image which leads to a better object detection performance. We demonstrate the benefits of our context-likelihood graph formulation and the energy-based graph refinement via experiments on the Visual Genome and MS-COCO datasets where we achieve a consistent improvement over object detectors like DETR and Faster-RCNN, as well as alternative methods modeling object interrelationships separately. Our method is detector agnostic, end-to-end trainable, and especially beneficial for rare object classes.

Man Yao, Jiakui Hu, Guangshe Zhao, Yaoyuan Wang, Ziyang Zhang, Bo Xu, Guoqi Li

Spiking Neural Networks (SNNs) are well known as a promising energy-efficient alternative to conventional artificial neural networks. Subject to the preconceived impression that SNNs are sparse firing, the analysis and optimization of inherent redundancy in SNNs have been largely overlooked, thus the potential advantages of spike-based neuromorphic computing in accuracy and energy efficiency are interfered. In this work, we pose and focus on three key questions regarding the inherent redundancy in SNNs. We argue that the redundancy is induced by the spatio-temporal invariance of SNNs, which enhances the efficiency of parameter utilization but also invites lots of noise spikes. Further, we analyze the effect of spatio-temporal invariance on the spatio-temporal dynamics and spike firing of SNNs. Then, motivated by these analyses, we propose an Advance Spatial Attention (ASA) module to harness SNNs' redundancy, which can adaptively optimize their membrane potential distribution by a pair of individual spatial attention sub-modules. In this way, noise spike features are accurately regulated. Experimental results demonstrate that the proposed method can significantly drop the spike firing with better performance than state-of-the-art baselines. Our code is available in https://github.com/BICLab/ASA-SNN.

Shafiq Ahmad, Pietro Morerio, Alessio Del Bue

Wide-scale use of visual surveillance in public spaces puts individual privacy at stake while increasing resource consumption (energy, bandwidth, and computation). Neuromorphic vision sensors (event-cameras) have been recently considered a valid solution to the privacy issue because they do not capture detailed RGB visual information of the subjects in the scene. However, recent deep learning architectures have been able to reconstruct images from event cameras with high fidelity, reintroducing a potential threat to privacy for event-based vision applications. In this paper, we aim to anonymize event-streams to protect the identity of human subjects against such image reconstruction attacks. To achieve this, we propose an end-to-end network architecture jointly optimized for the twofold objective of preserving privacy and performing a downstream task such as person ReId. Our network learns to scramble events, enforcing the degradation of images recovered from the privacy attacker. In this work, we also bring to the community the first ever event-based person ReId dataset gathered to evaluate the performance of our approach. We validate our approach with extensive experiments and report results on the synthetic event data simulated from the publicly available SoftBio dataset and our proposed Event-ReId dataset.

Fei Li, Linfeng Zhang, Zikun Liu, Juan Lei, Zhenbo Li

CNN's limited receptive field restricts its ability to capture long-range spatial-temporal dependencies, leading to unsatisfactory performance in video super-resolution. To tackle this challenge, this paper presents a novel multi-frequency representation enhancement module (MFE) that performs spatial-temporal information aggregation in the frequency domain. Specifically, MFE mainly includes a spatial-frequency representation enhancement branch which captures the long-range dependency in the spatial dimension, and an energy frequency representation enhancement branch to obtain the inter-channel feature relationship. Moreover, a novel model training method named privilege training is proposed to encode the privilege information from high-resolution videos to facilitate model training. With these two methods, we introduce a new VSR model named MFPI, which outperforms state-of-the-art methods by a large margin while maintaining good efficiency on various datasets, including REDS4, Vimeo, Vid4, and UDM10.