论文检索

Deep Learning · Everything Else

Yulong Huang, Xiaopeng LIN, Hongwei Ren, Haotian FU, Yue Zhou, Zunchang LIU, biao pan, Bojun Cheng

Spiking neural networks (SNNs) are promising brain-inspired energy-efficient models. Compared to conventional deep Artificial Neural Networks (ANNs), SNNs exhibit superior efficiency and capability to process temporal information. However, it remains a challenge to train SNNs due to their undifferentiable spiking mechanism. The surrogate gradients method is commonly used to train SNNs, but often comes with an accuracy disadvantage over ANNs counterpart. We link the degraded accuracy to the vanishing of gradient on the temporal dimension through the analytical and experimental study of the training process of Leaky Integrate-and-Fire (LIF) Neuron-based SNNs. Moreover, we propose the Complementary Leaky Integrate-and-Fire (CLIF) Neuron. CLIF creates extra paths to facilitate the backpropagation in computing temporal gradient while keeping binary output. CLIF is hyperparameter-free and features broad applicability. Extensive experiments on a variety of datasets demonstrate CLIF's clear performance advantage over other neuron models. Furthermore, the CLIF's performance even slightly surpasses superior ANNs with identical network structure and training conditions. The code is available at https://github.com/HuuYuLong/Complementary-LIF.

Applications · Neuroscience, Cognitive Science

JiaKui Hu, Man Yao, Xuerui Qiu, Yuhong Chou, Yuxuan Cai, Ning Qiao, Yonghong Tian, Bo XU, Guoqi Li

Multi-timestep simulation of brain-inspired Spiking Neural Networks (SNNs) boost memory requirements during training and increase inference energy cost. Current training methods cannot simultaneously solve both training and inference dilemmas. This work proposes a novel Temporal Reversible architecture for SNNs (T-RevSNN) to jointly address the training and inference challenges by altering the forward propagation of SNNs. We turn off the temporal dynamics of most spiking neurons and design multi-level temporal reversible interactions at temporal turn-on spiking neurons, resulting in a $\mathcal{O}(L)$ training memory. Combined with the temporal reversible nature, we redesign the input encoding and network organization of SNNs to achieve $\mathcal{O}(1)$ inference energy cost. Then, we finely adjust the internal units and residual connections of the basic SNN block to ensure the effectiveness of sparse temporal information interaction. T-RevSNN achieves excellent accuracy on ImageNet, while the memory efficiency, training time acceleration and inference energy efficiency can be significantly improved by $8.6 \times$, $2.0 \times$ and $1.6 \times$, respectively. This work is expected to break the technical bottleneck of significantly increasing memory cost and training time for large-scale SNNs while maintaining both high performance and low inference energy cost.

Applications · Chemistry and Drug Discovery

Bowen Gao, Minsi Ren, Yuyan Ni, Yanwen Huang, Bo Qiang, Zhiming Ma, Wei-Ying Ma, Yanyan Lan

In the field of Structure-based Drug Design (SBDD), deep learning-based generative models have achieved outstanding performance in terms of docking score. However, further study shows that the existing molecular generative methods and docking scores both have lacked consideration in terms of specificity, which means that generated molecules bind to almost every protein pocket with high affinity. To address this, we introduce the Delta Score, a new metric for evaluating the specificity of molecular binding. To further incorporate this insight for generation, we develop an innovative energy-guided approach using contrastive learning, with active compounds as decoys, to direct generative models toward creating molecules with high specificity. Our empirical results show that this method not only enhances the delta score but also maintains or improves traditional docking scores, successfully bridging the gap between SBDD and real-world needs.

Deep Learning · Algorithms

Yilun Du, Jiayuan Mao, Josh Tenenbaum

We introduce iterative reasoning through energy diffusion (IRED), a novel framework for learning to reason for a variety of tasks by formulating reasoning and decision-making problems with energy-based optimization. IRED learns energy functions to represent the constraints between input conditions and desired outputs. After training, IRED adapts the number of optimization steps during inference based on problem difficulty, enabling it to solve problems outside its training distribution --- such as more complex Sudoku puzzles, matrix completion with large value magnitudes, and path finding in larger graphs. Key to our method’s success is two novel techniques: learning a sequence of annealed energy landscapes for easier inference and a combination of score function and energy landscape supervision for faster and more stable training. Our experiments show that IRED outperforms existing methods in continuous-space reasoning, discrete-space reasoning, and planning tasks, particularly in more challenging scenarios.

Li Du, Afra Amini, Lucas Torroba Hennigen, Xinyan Velocity Yu, Holden Lee, Jason Eisner, Ryan Cotterell

We consider the problem of sampling text from an energy-based model. This arises, for example, when sampling text from a neural language model subject to soft constraints. Although the target distribution is discrete, the internal computations of the energy function (given by the language model) are differentiable, so one would like to exploit gradient information within a method such as MCMC. Alas, all previous attempts to generalize gradient-based MCMC to text sampling fail to sample correctly from the target distribution. We propose a solution, along with variants, and study its theoretical properties. Through experiments on various forms of text generation, we demonstrate that our unbiased samplers are able to generate more fluent text while better adhering to the control objectives. The same methods could be used to sample from discrete energy-based models unrelated to text.

Deep Learning · Robustness

Ding Jianhao, Zhiyu Pan, Yujia Liu, Zhaofei Yu, Tiejun Huang

Spiking neural networks (SNNs) are gaining popularity in deep learning due to their low energy budget on neuromorphic hardware. However, they still face challenges in lacking sufficient robustness to guard safety-critical applications such as autonomous driving. Many studies have been conducted to defend SNNs from the threat of adversarial attacks. This paper aims to uncover the robustness of SNN through the lens of the stability of nonlinear systems. We are inspired by the fact that searching for parameters altering the leaky integrate-and-fire dynamics can enhance their robustness. Thus, we dive into the dynamics of membrane potential perturbation and simplify the formulation of the dynamics. We present that membrane potential perturbation dynamics can reliably convey the intensity of perturbation. Our theoretical analyses imply that the simplified perturbation dynamics satisfy input-output stability. Thus, we propose a training framework with modified SNN neurons and to reduce the mean square of membrane potential perturbation aiming at enhancing the robustness of SNN. Finally, we experimentally verify the effectiveness of the framework in the setting of Gaussian noise training and adversarial training on the image classification task. Please refer to https://github.com/DingJianhao/stable-snn for our code implementation.

Social Aspects · Trustworthy Machine Learning

Amit Dhurandhar, Swagatam Haldar, Dennis Wei, Karthikeyan Ramamurthy

Given the black box nature of machine learning models, a plethora of explainability methods have been developed to decipher the factors behind individual decisions. In this paper, we introduce a novel problem of black box (probabilistic) explanation certification. We ask the question: Given a black box model with only query access, an explanation for an example and a quality metric (viz. fidelity, stability), can we find the largest hypercube (i.e., $\ell_{\infty}$ ball) centered at the example such that when the explanation is applied to all examples within the hypercube, (with high probability) a quality criterion is met (viz. fidelity greater than some value)? Being able to efficiently find such a *trust region* has multiple benefits: i) insight into model behavior in a *region*, with a *guarantee*; ii) ascertained *stability* of the explanation; iii) *explanation reuse*, which can save time, energy and money by not having to find explanations for every example; and iv) a possible *meta-metric* to compare explanation methods. Our contributions include formalizing this problem, proposing solutions, providing theoretical guarantees for these solutions that are computable, and experimentally showing their efficacy on synthetic and real data.

Reinforcement Learning

Ruifeng Chen, Chengxing Jia, Zefang Huang, Tian-Shuo Liu, Xu-Hui Liu, Yang Yu

Learning a high-quality transition model is of great importance for sequential decision-making tasks, especially in offline settings. Nevertheless, the complex behaviors of transition dynamics in real-world environments pose challenges for the standard forward models because of their inductive bias towards smooth regressors, conflicting with the inherent nature of transitions such as discontinuity or large curvature. In this work, we propose to model the transition probability implicitly through a scalar-value energy function, which enables not only flexible distribution prediction but also capturing complex transition behaviors. The Energy-based Transition Models (ETM) are shown to accurately fit the discontinuous transition functions and better generalize to out-of-distribution transition data. Furthermore, we demonstrate that energy-based transition models improve the evaluation accuracy and significantly outperform other off-policy evaluation methods in DOPE benchmark. Finally, we show that energy-based transition models also benefit reinforcement learning and outperform prior offline RL algorithms in D4RL Gym-Mujoco tasks.

Zhuowen Yuan, Zidi Xiong, Yi Zeng, Ning Yu, Ruoxi Jia, Dawn Song, Bo Li

Recent advancements in Large Language Models (LLMs) have showcased remarkable capabilities across various tasks in different domains. However, the emergence of biases and the potential for generating harmful content in LLMs, particularly under malicious inputs, pose significant challenges. Current mitigation strategies, while effective, are not resilient under adversarial attacks. This paper introduces Resilient Guardrails for Large Language Models (RigorLLM), a novel framework designed to efficiently and effectively moderate harmful and unsafe inputs and outputs for LLMs. By employing a multi-faceted approach that includes energy-based training data augmentation through Langevin dynamics, optimizing a safe suffix for inputs via minimax optimization, and integrating a fusion-based model combining robust KNN with LLMs based on our data augmentation, RigorLLM offers a robust solution to harmful content moderation. Our experimental evaluations demonstrate that RigorLLM not only outperforms existing baselines like OpenAI API and Perspective API in detecting harmful content but also exhibits unparalleled resilience to jailbreaking attacks. The innovative use of constrained optimization and a fusion-based guardrail approach represents a significant step forward in developing more secure and reliable LLMs, setting a new standard for content moderation frameworks in the face of evolving digital threats.

Applications · Robotics

Homanga Bharadhwaj

In this paper, we develop a structured critique of robotic simulations for real-world manipulation, by arguing that scaling simulators is neither necessary nor sufficient for making progress in general-purpose real-world robotic manipulation agents that are compliant with human preferences. With the ubiquity of robotic simulators, and recent efforts to scale them for diverse tasks, and at the same time the interest in generally capable real-world manipulation systems, we believe it is important to address the limitations of using simulation for real-world manipulation, so that as a community, we can focus our collective resources, energy, and time on approaches that have more principled odds of success. We further demonstrate the unique challenges that real-world manipulation presents, and show through examples and arguments why scaling simulation doesn't get us closer to solving these challenges required for diverse real-world deployment.

Deep Learning · Generative Models and Autoencoders

Cong Geng, Tian Han, Peng-Tao Jiang, Hao Zhang, Jinwei Chen, Søren Hauberg, Bo Li

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models (EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious for being difficult to train. Adversarial EBMs introduce a generator to form a minimax training game to avoid expensive MCMC sampling used in traditional EBMs, but a noticeable gap between adversarial EBMs and other strong generative models still exists. Inspired by diffusion-based models, we embedded EBMs into each denoising step to split a long-generated process into several smaller steps. Besides, we employ a symmetric Jeffrey divergence and introduce a variational posterior distribution for the generator's training to address the main challenges that exist in adversarial EBMs. Our experiments show significant improvement in generation compared to existing adversarial EBMs, while also providing a useful energy function for efficient density estimation.

Deep Learning · Self-Supervised Learning

Panagiotis Koromilas, Giorgos Bouritsas, Theodoros Giannakopoulos, Mihalis Nicolaou, Yannis Panagakis

What do different contrastive learning (CL) losses actually optimize for? Although multiple CL methods have demonstrated remarkable representation learning capabilities, the differences in their inner workings remain largely opaque. In this work, we analyse several CL families and prove that, under certain conditions, they admit the same minimisers when optimizing either their batch-level objectives or their expectations asymptotically. In both cases, an intimate connection with the hyperspherical energy minimisation (HEM) problem resurfaces. Drawing inspiration from this, we introduce a novel CL objective, coined Decoupled Hyperspherical Energy Loss (DHEL). DHEL simplifies the problem by decoupling the target hyperspherical energy from the alignment of positive examples while preserving the same theoretical guarantees. Going one step further, we show the same results hold for another relevant CL family, namely kernel contrastive learning (KCL), with the additional advantage of the expected loss being independent of batch size, thus identifying the minimisers in the non-asymptotic regime. Empirical results demonstrate improved downstream performance and robustness across combinations of different batch sizes and hyperparameters and reduced dimensionality collapse, on several computer vision datasets.

Lucas Spangher, Allen Wang, Andrew Maris, Myles Stapelberg, Viraj Mehta, Alex Saperstein, Stephen Lane-Walsh, Akshata Moharir, Alessandro Pau, Cristina Rea

Magnetic confinement fusion may one day provide reliable, carbon-free energy, but the field currently faces technical hurdles. In this position paper, we highlight six key research challenges in the field of fusion energy that we believe should be research priorities for the Machine Learning (ML) community because they are especially ripe for ML applications: (1) disruption prediction, (2) simulation and dynamics modeling (3) resolving partially observed data, (4) improving controls, (5) guiding experiments with optimal design, and (6) enhancing materials discovery. For each problem, we give background, review past ML work, suggest features of future models, and list challenges and idiosyncrasies facing ML development. We also discuss ongoing efforts to update the fusion data ecosystem and identify opportunities further down the line that will be enabled as fusion and its data infrastructure advance. It is our position that fusion energy offers especially exciting opportunities for ML practitioners to impact decarbonization and the future of energy.

Applications · Chemistry and Drug Discovery

Songtao Liu, Hanjun Dai, Yue Zhao, Peng Liu

Molecule synthesis through machine learning is one of the fundamental problems in drug discovery. Current data-driven strategies employ one-step retrosynthesis models and search algorithms to predict synthetic routes in a top-bottom manner. Despite their effective performance, these strategies face limitations in the molecule synthetic route generation due to a greedy selection of the next molecule set without any lookahead. Furthermore, existing strategies cannot control the generation of synthetic routes based on possible criteria such as material costs, yields, and step count. In this work, we propose a general and principled framework via conditional residual energy-based models (EBMs), that focus on the quality of the entire synthetic route based on the specific criteria. By incorporating an additional energy-based function into our probabilistic model, our proposed algorithm can enhance the quality of the most probable synthetic routes (with higher probabilities) generated by various strategies in a plug-and-play fashion. Extensive experiments demonstrate that our framework can consistently boost performance across various strategies and outperforms previous state-of-the-art top-1 accuracy by a margin of 2.5%. Code is available at https://github.com/SongtaoLiu0823/CREBM.

Siqi Miao, Zhiyuan Lu, Mia Liu, Javier Duarte, Pan Li

This study introduces a novel transformer model optimized for large-scale point cloud processing in scientific domains such as high-energy physics (HEP) and astrophysics. Addressing the limitations of graph neural networks and standard transformers, our model integrates local inductive bias and achieves near-linear complexity with hardware-friendly regular operations. One contribution of this work is the quantitative analysis of the error-complexity tradeoff of various sparsification techniques for building efficient transformers. Our findings highlight the superiority of using locality-sensitive hashing (LSH), especially OR & AND-construction LSH, in kernel approximation for large-scale point cloud data with local inductive bias. Based on this finding, we propose LSH-based Efficient Point Transformer (**HEPT**), which combines E$^2$LSH with OR & AND constructions and is built upon regular computations. HEPT demonstrates remarkable performance on two critical yet time-consuming HEP tasks, significantly outperforming existing GNNs and transformers in accuracy and computational speed, marking a significant advancement in geometric deep learning and large-scale scientific data processing. Our code is available at https://github.com/Graph-COM/HEPT.

Applications · Computer Vision

Young Kwon, Rui Li, Stylianos Venieris, Jagmohan Chauhan, Nicholas Lane, Cecilia Mascolo

On-device training is essential for user personalisation and privacy. With the pervasiveness of IoT devices and microcontroller units (MCUs), this task becomes more challenging due to the constrained memory and compute resources, and the limited availability of labelled user data. Nonetheless, prior works neglect the data scarcity issue, require excessively long training time ($\textit{e.g.}$ a few hours), or induce substantial accuracy loss ($\geq$10%). In this paper, we propose TinyTrain, an on-device training approach that drastically reduces training time by selectively updating parts of the model and explicitly coping with data scarcity. TinyTrain introduces a task-adaptive sparse-update method that $\textit{dynamically}$ selects the layer/channel to update based on a multi-objective criterion that jointly captures user data, the memory, and the compute capabilities of the target device, leading to high accuracy on unseen tasks with reduced computation and memory footprint. TinyTrain outperforms vanilla fine-tuning of the entire network by 3.6-5.0% in accuracy, while reducing the backward-pass memory and computation cost by up to 1,098$\times$ and 7.68$\times$, respectively. Targeting broadly used real-world edge devices, TinyTrain achieves 9.5$\times$ faster and 3.5$\times$ more energy-efficient training over status-quo approaches, and 2.23$\times$ smaller memory footprint than SOTA methods, while remaining within the 1 MB memory envelope of MCU-grade platforms.

Applications · Chemistry and Drug Discovery

Nate Gruver, Anuroop Sriram, Andrea Madotto, Andrew Gordon Wilson, Larry Zitnick, Zachary Ulissi

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90\% of sampled structures obeying physical constraints on atom positions and charges. Using energy above hull calculations from both learned ML potentials and gold-standard DFT calculations, we show that our strongest model (fine-tuned LLaMA-2 70B) can generate materials predicted to be metastable at about twice the rate (49\% vs 28\%) of CDVAE, a competing diffusion model. Because of text prompting's inherent flexibility, our models can simultaneously be used for unconditional generation of stable material, infilling of partial structures and text-conditional generation. Finally, we show that language models' ability to capture key symmetries of crystal structures improves with model scale, suggesting that the biases of pretrained LLMs are surprisingly well-suited for atomistic data.

Sherry Yang, Kwanghwan Cho, Amil Merchant, Pieter Abbeel, Dale Schuurmans, Igor Mordatch, Ekin Cubuk

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering novel stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

Deep Learning · Graph Neural Networks

Xiangyu Dong, Xingyi Zhang, Sibo WANG

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.

Applications · Computer Vision

Hongwei Ren, Yue ZHOU, Xiaopeng LIN, Yulong Huang, Haotian FU, Jie Song, Bojun Cheng

Event cameras are bio-inspired sensors that respond to local changes in light intensity and feature low latency, high energy efficiency, and high dynamic range. Meanwhile, Spiking Neural Networks (SNNs) have gained significant attention due to their remarkable efficiency and fault tolerance. By synergistically harnessing the energy efficiency inherent in event cameras and the spike-based processing capabilities of SNNs, their integration could enable ultra-low-power application scenarios, such as action recognition tasks. However, existing approaches often entail converting asynchronous events into conventional frames, leading to additional data mapping efforts and a loss of sparsity, contradicting the design concept of SNNs and event cameras. To address this challenge, we propose SpikePoint, a novel end-to-end point-based SNN architecture. SpikePoint excels at processing sparse event cloud data, effectively extracting both global and local features through a singular-stage structure. Leveraging the surrogate training method, SpikePoint achieves high accuracy with few parameters and maintains low power consumption, specifically employing the identity mapping feature extractor on diverse datasets. SpikePoint achieves state-of-the-art (SOTA) performance on four event-based action recognition datasets using only 16 timesteps, surpassing other SNN methods. Moreover, it also achieves SOTA performance across all methods on three datasets, utilizing approximately 0.3 % of the parameters and 0.5 % of power consumption employed by artificial neural networks (ANNs). These results emphasize the significance of Point Cloud and pave the way for many ultra-low-power event-based data processing applications.