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Social Aspects · Accountability, Transparency and Interpretability

S. Fatemeh Seyyedsalehi, Mahdieh Baghshah, Hamid Rabiee

This paper proposes a novel interpretation technique to explain the behavior of structured output models, which simultaneously learn mappings between an input vector and a set of output variables. As a result of the complex relationships between the computational path of output variables in structured models, a feature may impact an output value via other output variables. We focus on one of the outputs as the target and try to find the most important features adopted by the structured model to decide on the target in each locality of the input space. We consider an arbitrary structured output model available as a black-box and argue that considering correlations among output variables can improve explanation quality. The goal is to train a function as an interpreter for the target output variable over the input space. We introduce an energy-based training process for the interpreter function, which effectively considers the structural information incorporated into the model to be explained. The proposed method's effectiveness is confirmed using various simulated and real data sets.

Hyosoon Jang, Minsu Kim, Sungsoo Ahn

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

Nathan Frey, Dan Berenberg, Karina Zadorozhny, Joseph Kleinhenz, Julien Lafrance-Vanasse, Isidro Hotzel, Yan Wu, Stephen Ra, Richard Bonneau, Kyunghyun Cho 等

We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our $\textit{Discrete Walk-Jump Sampling}$ formalism combines the contrastive divergence training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the $\textit{distributional conformity score}$ to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100\% of generated samples are successfully expressed and purified and 70\% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.

Applications · Chemistry and Drug Discovery

Nathan Frey, Dan Berenberg, Karina Zadorozhny, Joseph Kleinhenz, Julien Lafrance-Vanasse, Isidro Hotzel, Yan Wu, Stephen Ra, Richard Bonneau, Kyunghyun Cho 等

We resolve difficulties in training and sampling from a discrete generative model by learning a smoothed energy function, sampling from the smoothed data manifold with Langevin Markov chain Monte Carlo (MCMC), and projecting back to the true data manifold with one-step denoising. Our $\textit{Discrete Walk-Jump Sampling}$ formalism combines the contrastive divergence training of an energy-based model and improved sample quality of a score-based model, while simplifying training and sampling by requiring only a single noise level. We evaluate the robustness of our approach on generative modeling of antibody proteins and introduce the $\textit{distributional conformity score}$ to benchmark protein generative models. By optimizing and sampling from our models for the proposed distributional conformity score, 97-100\% of generated samples are successfully expressed and purified and 70\% of functional designs show equal or improved binding affinity compared to known functional antibodies on the first attempt in a single round of laboratory experiments. We also report the first demonstration of long-run fast-mixing MCMC chains where diverse antibody protein classes are visited in a single MCMC chain.

Applications · Chemistry and Drug Discovery

Andrew Kirjner, Jason Yim, Raman Samusevich, Shahar Bracha, Tommi Jaakkola, Regina Barzilay, Ila Fiete

The ability to engineer novel proteins with higher fitness for a desired property would be revolutionary for biotechnology and medicine. Modeling the combinatorially large space of sequences is infeasible; prior methods often constrain optimization to a small mutational radius, but this drastically limits the design space. Instead of heuristics, we propose smoothing the fitness landscape to facilitate protein optimization. First, we formulate protein fitness as a graph signal then use Tikunov regularization to smooth the fitness landscape. We find optimizing in this smoothed landscape leads to improved performance across multiple methods in the GFP and AAV benchmarks. Second, we achieve state-of-the-art results utilizing discrete energy-based models and MCMC in the smoothed landscape. Our method, called Gibbs sampling with Graph-based Smoothing (GGS), demonstrates a unique ability to achieve 2.5 fold fitness improvement (with in-silico evaluation) over its training set. GGS demonstrates potential to optimize proteins in the limited data regime. Code: https://github.com/kirjner/GGS

Deep Learning · Attention Mechanisms

Man Yao, Jiakui Hu, Tianxiang Hu, Yifan Xu, Zhaokun Zhou, Yonghong Tian, Bo XU, Guoqi Li

Neuromorphic computing, which exploits Spiking Neural Networks (SNNs) on neuromorphic chips, is a promising energy-efficient alternative to traditional AI. CNN-based SNNs are the current mainstream of neuromorphic computing. By contrast, no neuromorphic chips are designed especially for Transformer-based SNNs, which have just emerged, and their performance is only on par with CNN-based SNNs, offering no distinct advantage. In this work, we propose a general Transformer-based SNN architecture, termed as ``Meta-SpikeFormer", whose goals are: (1) *Lower-power*, supports the spike-driven paradigm that there is only sparse addition in the network; (2) *Versatility*, handles various vision tasks; (3) *High-performance*, shows overwhelming performance advantages over CNN-based SNNs; (4) *Meta-architecture*, provides inspiration for future next-generation Transformer-based neuromorphic chip designs. Specifically, we extend the Spike-driven Transformer in \citet{yao2023spike} into a meta architecture, and explore the impact of structure, spike-driven self-attention, and skip connection on its performance. On ImageNet-1K, Meta-SpikeFormer achieves 80.0\% top-1 accuracy (55M), surpassing the current state-of-the-art (SOTA) SNN baselines (66M) by 3.7\%. This is the first direct training SNN backbone that can simultaneously supports classification, detection, and segmentation, obtaining SOTA results in SNNs. Finally, we discuss the inspiration of the meta SNN architecture for neuromorphic chip design.

Deep Learning · Robustness

Giung Nam, Byeongho Heo, Juho Lee

Large-scale contrastive vision-language pre-trained models provide the zero-shot model achieving competitive performance across a range of image classification tasks without requiring training on downstream data. Recent works have confirmed that while additional fine-tuning of the zero-shot model on the reference data results in enhanced downstream performance, it compromises the model's robustness against distribution shifts. Our investigation begins by examining the conditions required to achieve the goals of robust fine-tuning, employing descriptions based on feature distortion theory and joint energy-based models. Subsequently, we propose a novel robust fine-tuning algorithm, Lipsum-FT, that effectively utilizes the language modeling aspect of the vision-language pre-trained models. Extensive experiments conducted on distribution shift scenarios in DomainNet and ImageNet confirm the superiority of our proposed Lipsum-FT approach over existing robust fine-tuning methods.

Applications · Computer Vision

Gourav Datta, Zeyu Liu, Peter Beerel

Binary Neural networks (BNN) have emerged as an attractive computing paradigm for a wide range of low-power vision tasks. However, state-of-the-art (SOTA) BNNs do not yield any sparsity, and induce a significant number of non-binary operations. On the other hand, activation sparsity can be provided by spiking neural networks (SNN), that too have gained significant traction in recent times. Thanks to this sparsity, SNNs when implemented on neuromorphic hardware, have the potential to be significantly more power-efficient compared to traditional artifical neural networks (ANN). However, SNNs incur multiple time steps to achieve close to SOTA accuracy. Ironically, this increases latency and energy---costs that SNNs were proposed to reduce---and presents itself as a major hurdle in realizing SNNs’ theoretical gains in practice. This raises an intriguing question: *Can we obtain SNN-like sparsity and BNN-like accuracy and enjoy the energy-efficiency benefits of both?* To answer this question, in this paper, we present a training framework for sparse binary activation neural networks (BANN) using a novel variant of the Hoyer regularizer. We estimate the threshold of each BANN layer as the Hoyer extremum of a clipped version of its activation map, where the clipping value is trained using gradient descent with our Hoyer regularizer. This approach shifts the activation values away from the threshold, thereby mitigating the effect of noise that can otherwise degrade the BANN accuracy. Our approach outperforms existing BNNs, SNNs, and adder neural networks (that also avoid energy-expensive multiplication operations similar to BNNs and SNNs) in terms of the accuracy-FLOPs trade-off for complex image recognition tasks. Downstream experiments on object detection further demonstrate the efficacy of our approach. Lastly, we demonstrate the portability of our approach to SNNs with multiple time steps. Codes are publicly available [here](https://github.com/godatta/Ultra-Low-Latency-SNN).

XU HAN, Caihua Shan, Yifei Shen, Can Xu, Han Yang, Xiang Li, Dongsheng Li

Searching for novel and diverse molecular candidates is a critical undertaking in drug and material discovery. Existing approaches have successfully adapted the diffusion model, the most effective generative model in image generation, to create 1D SMILES strings, 2D chemical graphs, or 3D molecular conformers. However, these methods are not efficient and flexible enough to generate 3D molecules with multiple desired properties, as they require additional training for the models for each new property or even a new combination of existing properties. Moreover, some properties may potentially conflict, making it impossible to find a molecule that satisfies all of them simultaneously. To address these challenges, we present a training-free conditional 3D molecular generation algorithm based on off-the-shelf unconditional diffusion models and property prediction models. The key techniques include modeling the loss of property prediction models as energy functions, considering the property relation between multiple conditions as a probabilistic graph, and developing a stable posterior estimation for computing the conditional score function. We conducted experiments on both single-objective and multi-objective 3D molecule generation, focusing on quantum properties, and compared our approach with the trained or fine-tuned diffusion models. Our proposed model achieves superior performance in generating molecules that meet the conditions, without any additional training cost.

Miscellaneous Aspects of Machine Learning · Everything Else

Mingqing Xiao, Qingyan Meng, Zongpeng Zhang, Di He, Zhouchen Lin

Neuromorphic computing with spiking neural networks is promising for energy-efficient artificial intelligence (AI) applications. However, different from humans who continually learn different tasks in a lifetime, neural network models suffer from catastrophic forgetting. How could neuronal operations solve this problem is an important question for AI and neuroscience. Many previous studies draw inspiration from observed neuroscience phenomena and propose episodic replay or synaptic metaplasticity, but they are not guaranteed to explicitly preserve knowledge for neuron populations. Other works focus on machine learning methods with more mathematical grounding, e.g., orthogonal projection on high dimensional spaces, but there is no neural correspondence for neuromorphic computing. In this work, we develop a new method with neuronal operations based on lateral connections and Hebbian learning, which can protect knowledge by projecting activity traces of neurons into an orthogonal subspace so that synaptic weight update will not interfere with old tasks. We show that Hebbian and anti-Hebbian learning on recurrent lateral connections can effectively extract the principal subspace of neural activities and enable orthogonal projection. This provides new insights into how neural circuits and Hebbian learning can help continual learning, and also how the concept of orthogonal projection can be realized in neuronal systems. Our method is also flexible to utilize arbitrary training methods based on presynaptic activities/traces. Experiments show that our method consistently solves forgetting for spiking neural networks with nearly zero forgetting under various supervised training methods with different error propagation approaches, and outperforms previous approaches under various settings. Our method can pave a solid path for building continual neuromorphic computing systems. The code is available at https://github.com/pkuxmq/HLOP-SNN.

Applications · Computer Vision

Chong Mou, Xintao Wang, Jiechong Song, Ying Shan, Jian Zhang

Despite the ability of text-to-image (T2I) diffusion models to generate high-quality images, transferring this ability to accurate image editing remains a challenge. In this paper, we propose a novel image editing method, DragonDiffusion, enabling Drag-style manipulation on Diffusion models. Specifically, we treat image editing as the change of feature correspondence in a pre-trained diffusion model. By leveraging feature correspondence, we develop energy functions that align with the editing target, transforming image editing operations into gradient guidance. Based on this guidance approach, we also construct multi-scale guidance that considers both semantic and geometric alignment. Furthermore, we incorporate a visual cross-attention strategy based on a memory bank design to ensure consistency between the edited result and original image. Benefiting from these efficient designs, all content editing and consistency operations come from the feature correspondence without extra model fine-tuning. Extensive experiments demonstrate that our method has promising performance on various image editing tasks, including within a single image (e.g., object moving, resizing, and content dragging) or across images (e.g., appearance replacing and object pasting). Code is available at https://github.com/MC-E/DragonDiffusion.

Deep Learning · Generative Models and Autoencoders

Hyosoon Jang, Minsu Kim, Sungsoo Ahn

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

Optimization · Bilevel optimization

Bo Zhou, Ruiwei Jiang, Siqian Shen

Bilevel programs (BPs) find a wide range of applications in fields such as energy, transportation, and machine learning. As compared to BPs with continuous (linear/convex) optimization problems in both levels, the BPs with discrete decision variables have received much less attention, largely due to the ensuing computational intractability and the incapability of gradient-based algorithms for handling discrete optimization formulations. In this paper, we develop deep learning techniques to address this challenge. Specifically, we consider a BP with binary tender, wherein the upper and lower levels are linked via binary variables. We train a neural network to approximate the optimal value of the lower-level problem, as a function of the binary tender. Then, we obtain a single-level reformulation of the BP through a mixed-integer representation of the value function. Furthermore, we conduct a comparative analysis between two types of neural networks: general neural networks and the novel input supermodular neural networks, studying their representational capacities. To solve high-dimensional BPs, we introduce an enhanced sampling method to generate higher-quality samples and implement an iterative process to refine solutions. We demonstrate the performance of these approaches through extensive numerical experiments, whose lower-level problems are linear and mixed-integer programs, respectively.

Applications · Neuroscience, Cognitive Science

Haiyan Jiang, Vincent Zoonekynd, Giulia De Masi, Bin Gu, Huan Xiong

Spiking Neural Networks (SNNs) are attracting growing interest for their energy-efficient computing when implemented on neuromorphic hardware. However, directly training SNNs, even adopting batch normalization (BN), is highly challenging due to their non-differentiable activation function and the temporally delayed accumulation of outputs over time. For SNN training, this temporal accumulation gives rise to Temporal Covariate Shifts (TCS) along the temporal dimension, a phenomenon that would become increasingly pronounced with layer-wise computations across multiple layers and multiple time-steps. In this paper, we introduce TAB (Temporal Accumulated Batch Normalization), a novel SNN batch normalization method that addresses the temporal covariate shift issue by aligning with neuron dynamics (specifically the accumulated membrane potential) and utilizing temporal accumulated statistics for data normalization. Within its framework, TAB effectively encapsulates the historical temporal dependencies that underlie the membrane potential accumulation process, thereby establishing a natural connection between neuron dynamics and TAB batch normalization. Experimental results on CIFAR-10, CIFAR-100, and DVS-CIFAR10 show that our TAB method outperforms other state-of-the-art methods.

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Khai Nguyen, Nicola Bariletto, Nhat Ho

Monte Carlo (MC) integration has been employed as the standard approximation method for the Sliced Wasserstein (SW) distance, whose analytical expression involves an intractable expectation. However, MC integration is not optimal in terms of absolute approximation error. To provide a better class of empirical SW, we propose quasi-sliced Wasserstein (QSW) approximations that rely on Quasi-Monte Carlo (QMC) methods. For a comprehensive investigation of QMC for SW, we focus on the 3D setting, specifically computing the SW between probability measures in three dimensions. In greater detail, we empirically evaluate various methods to construct QMC point sets on the 3D unit-hypersphere, including the Gaussian-based and equal area mappings, generalized spiral points, and optimizing discrepancy energies. Furthermore, to obtain an unbiased estimator for stochastic optimization, we extend QSW to Randomized Quasi-Sliced Wasserstein (RQSW) by introducing randomness in the discussed point sets. Theoretically, we prove the asymptotic convergence of QSW and the unbiasedness of RQSW. Finally, we conduct experiments on various 3D tasks, such as point-cloud comparison, point-cloud interpolation, image style transfer, and training deep point-cloud autoencoders, to demonstrate the favorable performance of the proposed QSW and RQSW variants.

Deep Learning · Attention Mechanisms

Erik Bekkers, Sharvaree Vadgama, Rob Hesselink, Putri van der Linden, David Wilson Romero

Based on the theory of homogeneous spaces we derive *geometrically optimal edge attributes* to be used within the flexible message-passing framework. We formalize the notion of weight sharing in convolutional networks as the sharing of message functions over point-pairs that should be treated equally. We define equivalence classes of point-pairs that are identical up to a transformation in the group and derive attributes that uniquely identify these classes. Weight sharing is then obtained by conditioning message functions on these attributes. As an application of the theory, we develop an efficient equivariant group convolutional network for processing 3D point clouds. The theory of homogeneous spaces tells us how to do group convolutions with feature maps over the homogeneous space of positions $\mathbb{R}^3$, position and orientations $\mathbb{R}^3 {\times} S^2$, and the group $SE(3)$ itself. Among these, $\mathbb{R}^3 {\times} S^2$ is an optimal choice due to the ability to represent directional information, which $\mathbb{R}^3$ methods cannot, and it significantly enhances computational efficiency compared to indexing features on the full $SE(3)$ group. We support this claim with state-of-the-art results —in accuracy and speed— on five different benchmarks in 2D and 3D, including interatomic potential energy prediction, trajectory forecasting in N-body systems, and generating molecules via equivariant diffusion models.*Code available at [https://github.com/ebekkers/ponita](https://github.com/ebekkers/ponita)*

Deep Learning · Generative Models and Autoencoders

Petr Mokrov, Alexander Korotin, Alexander Kolesov, Nikita Gushchin, Evgeny Burnaev

Energy-based models (EBMs) are known in the Machine Learning community for decades. Since the seminal works devoted to EBMs dating back to the noughties, there have been a lot of efficient methods which solve the generative modelling problem by means of energy potentials (unnormalized likelihood functions). In contrast, the realm of Optimal Transport (OT) and, in particular, neural OT solvers is much less explored and limited by few recent works (excluding WGAN-based approaches which utilize OT as a loss function and do not model OT maps themselves). In our work, we bridge the gap between EBMs and Entropy-regularized OT. We present a novel methodology which allows utilizing the recent developments and technical improvements of the former in order to enrich the latter. From the theoretical perspective, we prove generalization bounds for our technique. In practice, we validate its applicability in toy 2D and image domains. To showcase the scalability, we empower our method with a pre-trained StyleGAN and apply it to high-res AFHQ $512\times512$ unpaired I2I translation. For simplicity, we choose simple short- and long-run EBMs as a backbone of our Energy-guided Entropic OT approach, leaving the application of more sophisticated EBMs for future research. Our code is available at: https://github.com/PetrMokrov/Energy-guided-Entropic-OT

Applications · Neuroscience, Cognitive Science

Zecheng Hao, Xinyu Shi, Zihan Huang, Tong Bu, Zhaofei Yu, Tiejun Huang

Spiking Neural Networks (SNNs) have garnered considerable attention due to their energy efficiency and unique biological characteristics. However, the widely adopted Leaky Integrate-and-Fire (LIF) model, as the mainstream neuron model in current SNN research, has been revealed to exhibit significant deficiencies in deep-layer gradient calculation and capturing global information on the time dimension. In this paper, we propose the Learnable Multi-hierarchical (LM-H) model to address these issues by dynamically regulating its membrane-related factors. We point out that the LM-H model fully encompasses the information representation range of the LIF model while offering the flexibility to adjust the extraction ratio between historical and current information. Additionally, we theoretically demonstrate the effectiveness of the LM-H model and the functionality of its internal parameters, and propose a progressive training algorithm tailored specifically for the LM-H model. Furthermore, we devise an efficient training framework for our novel advanced model, encompassing hybrid training and time-slicing online training. Through extensive experiments on various datasets, we validate the remarkable superiority of our model and training algorithm compared to previous state-of-the-art approaches. Code is available at [https://github.com/hzc1208/STBP_LMH](https://github.com/hzc1208/STBP_LMH).

Deep Learning · Robustness

Kuofeng Gao, Yang Bai, Jindong Gu, Shu-Tao Xia, Philip Torr, Zhifeng Li, Wei Liu

Large vision-language models (VLMs) such as GPT-4 have achieved exceptional performance across various multi-modal tasks. However, the deployment of VLMs necessitates substantial energy consumption and computational resources. Once attackers maliciously induce high energy consumption and latency time (energy-latency cost) during inference of VLMs, it will exhaust computational resources. In this paper, we explore this attack surface about availability of VLMs and aim to induce high energy-latency cost during inference of VLMs. We find that high energy-latency cost during inference of VLMs can be manipulated by maximizing the length of generated sequences. To this end, we propose verbose images, with the goal of crafting an imperceptible perturbation to induce VLMs to generate long sentences during inference. Concretely, we design three loss objectives. First, a loss is proposed to delay the occurrence of end-of-sequence (EOS) token, where EOS token is a signal for VLMs to stop generating further tokens. Moreover, an uncertainty loss and a token diversity loss are proposed to increase the uncertainty over each generated token and the diversity among all tokens of the whole generated sequence, respectively, which can break output dependency at token-level and sequence-level. Furthermore, a temporal weight adjustment algorithm is proposed, which can effectively balance these losses. Extensive experiments demonstrate that our verbose images can increase the length of generated sequences by 7.87× and 8.56× compared to original images on MS-COCO and ImageNet datasets, which presents potential challenges for various applications.

Ru Peng, Heming Zou, Haobo Wang, Yawen Zeng, Zenan Huang, Junbo Zhao

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real-world applications.The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels.Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost.In that regard, we propose a novel measure --- Meta-Distribution Energy (MDE) that allows the AutoEval framework to be both more efficient and effective.The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning.We further provide our theoretical insights by connecting the MDE with the classification loss.We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches.We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels.