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Probabilistic Methods/Everything Else

Khai Nguyen, Nhat Ho

The sliced Wasserstein (SW) distance has been widely recognized as a statistically effective and computationally efficient metric between two probability measures. A key component of the SW distance is the slicing distribution. There are two existing approaches for choosing this distribution. The first approach is using a fixed prior distribution. The second approach is optimizing for the best distribution which belongs to a parametric family of distributions and can maximize the expected distance. However, both approaches have their limitations. A fixed prior distribution is non-informative in terms of highlighting projecting directions that can discriminate two general probability measures. Doing optimization for the best distribution is often expensive and unstable. Moreover, designing the parametric family of the candidate distribution could be easily misspecified. To address the issues, we propose to design the slicing distribution as an energy-based distribution that is parameter-free and has the density proportional to an energy function of the projected one-dimensional Wasserstein distance. We then derive a novel sliced Wasserstein variant, energy-based sliced Waserstein (EBSW) distance, and investigate its topological, statistical, and computational properties via importance sampling, sampling importance resampling, and Markov Chain methods. Finally, we conduct experiments on point-cloud gradient flow, color transfer, and point-cloud reconstruction to show the favorable performance of the EBSW.

Deep Learning

Zeju Qiu, Weiyang Liu, Haiwen Feng, Yuxuan Xue, Yao Feng, Zhen Liu, Dan Zhang, Adrian Weller, Bernhard Schölkopf

Large text-to-image diffusion models have impressive capabilities in generating photorealistic images from text prompts. How to effectively guide or control these powerful models to perform different downstream tasks becomes an important open problem. To tackle this challenge, we introduce a principled finetuning method -- Orthogonal Finetuning (OFT), for adapting text-to-image diffusion models to downstream tasks. Unlike existing methods, OFT can provably preserve hyperspherical energy which characterizes the pairwise neuron relationship on the unit hypersphere. We find that this property is crucial for preserving the semantic generation ability of text-to-image diffusion models. To improve finetuning stability, we further propose Constrained Orthogonal Finetuning (COFT) which imposes an additional radius constraint to the hypersphere. Specifically, we consider two important finetuning text-to-image tasks: subject-driven generation where the goal is to generate subject-specific images given a few images of a subject and a text prompt, and controllable generation where the goal is to enable the model to take in additional control signals. We empirically show that our OFT framework outperforms existing methods in generation quality and convergence speed.

Applications/Computer Vision

Jiyao Zhang, Mingdong Wu, Hao Dong

Object pose estimation plays a vital role in embodied AI and computer vision, enabling intelligent agents to comprehend and interact with their surroundings. Despite the practicality of category-level pose estimation, current approaches encounter challenges with partially observed point clouds, known as the multihypothesis issue. In this study, we propose a novel solution by reframing categorylevel object pose estimation as conditional generative modeling, departing from traditional point-to-point regression. Leveraging score-based diffusion models, we estimate object poses by sampling candidates from the diffusion model and aggregating them through a two-step process: filtering out outliers via likelihood estimation and subsequently mean-pooling the remaining candidates. To avoid the costly integration process when estimating the likelihood, we introduce an alternative method that distils an energy-based model from the original score-based model, enabling end-to-end likelihood estimation. Our approach achieves state-of-the-art performance on the REAL275 dataset, surpassing 50% and 60% on strict 5 ◦ 2cm and 5 ◦ 5cm metrics, respectively. Furthermore, our method demonstrates strong generalization to novel categories without the need for fine-tuning and can readily adapt to object pose tracking tasks, yielding comparable results to the current state-of-the-art baselines. Our checkpoints and demonstrations can be found at https://sites.google.com/view/genpose.

Reinforcement Learning/Deep RL

Alberto Silvio Chiappa, Alessandro Marin Vargas, Ann Huang, Alexander Mathis

In Reinforcement Learning, agents learn policies by exploring and interacting with the environment. Due to the curse of dimensionality, learning policies that map high-dimensional sensory input to motor output is particularly challenging. During training, state of the art methods (SAC, PPO, etc.) explore the environment by perturbing the actuation with independent Gaussian noise. While this unstructured exploration has proven successful in numerous tasks, it can be suboptimal for overactuated systems. When multiple actuators, such as motors or muscles, drive behavior, uncorrelated perturbations risk diminishing each other's effect, or modifying the behavior in a task-irrelevant way. While solutions to introduce time correlation across action perturbations exist, introducing correlation across actuators has been largely ignored. Here, we propose LATent TIme-Correlated Exploration (Lattice), a method to inject temporally-correlated noise into the latent state of the policy network, which can be seamlessly integrated with on- and off-policy algorithms. We demonstrate that the noisy actions generated by perturbing the network's activations can be modeled as a multivariate Gaussian distribution with a full covariance matrix. In the PyBullet locomotion tasks, Lattice-SAC achieves state of the art results, and reaches 18\% higher reward than unstructured exploration in the Humanoid environment. In the musculoskeletal control environments of MyoSuite, Lattice-PPO achieves higher reward in most reaching and object manipulation tasks, while also finding more energy-efficient policies with reductions of 20-60\%. Overall, we demonstrate the effectiveness of structured action noise in time and actuator space for complex motor control tasks. The code is available at: https://github.com/amathislab/lattice.

Applications/Chemistry and Drug Discovery

Wengong Jin, Siranush Sarkizova, Xun Chen, Nir HaCohen, Caroline Uhler

Protein-ligand binding prediction is a fundamental problem in AI-driven drug discovery. Previous work focused on supervised learning methods for small molecules where binding affinity data is abundant, but it is hard to apply the same strategy to other ligand classes like antibodies where labelled data is limited. In this paper, we explore unsupervised approaches and reformulate binding energy prediction as a generative modeling task. Specifically, we train an energy-based model on a set of unlabelled protein-ligand complexes using SE(3) denoising score matching (DSM) and interpret its log-likelihood as binding affinity. Our key contribution is a new equivariant rotation prediction network called Neural Euler's Rotation Equations (NERE) for SE(3) DSM. It predicts a rotation by modeling the force and torque between protein and ligand atoms, where the force is defined as the gradient of an energy function with respect to atom coordinates. Using two protein-ligand and antibody-antigen binding affinity prediction benchmarks, we show that NERE outperforms all unsupervised baselines (physics-based potentials and protein language models) in both cases and surpasses supervised baselines in the antibody case.

Applications/Chemistry and Drug Discovery

Guillem Simeon, Gianni De Fabritiis

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

Tam Nguyen, Tan Nguyen, Richard Baraniuk

Transformers have achieved remarkable success in a wide range of natural language processing and computer vision applications. However, the representation capacity of a deep transformer model is degraded due to the over-smoothing issue in which the token representations become identical when the model's depth grows. In this work, we show that self-attention layers in transformers minimize a functional which promotes smoothness, thereby causing token uniformity. We then propose a novel regularizer that penalizes the norm of the difference between the smooth output tokens from self-attention and the input tokens to preserve the fidelity of the tokens. Minimizing the resulting regularized energy functional, we derive the Neural Transformer with a Regularized Nonlocal Functional (NeuTRENO), a novel class of transformer models that can mitigate the over-smoothing issue. We empirically demonstrate the advantages of NeuTRENO over the baseline transformers and state-of-the-art methods in reducing the over-smoothing of token representations on various practical tasks, including object classification, image segmentation, and language modeling.

Reinforcement Learning

Aoyang Qin, Feng Gao, Qing Li, Song-Chun Zhu, Sirui Xie

Conventional imitation learning assumes access to the actions of demonstrators, but these motor signals are often non-observable in naturalistic settings. Additionally, sequential decision-making behaviors in these settings can deviate from the assumptions of a standard Markov Decision Process (MDP). To address these challenges, we explore deep generative modeling of state-only sequences with non-Markov Decision Process (nMDP), where the policy is an energy-based prior in the latent space of the state transition generator. We develop maximum likelihood estimation to achieve model-based imitation, which involves short-run MCMC sampling from the prior and importance sampling for the posterior. The learned model enables $\textit{decision-making as inference}$: model-free policy execution is equivalent to prior sampling, model-based planning is posterior sampling initialized from the policy. We demonstrate the efficacy of the proposed method in a prototypical path planning task with non-Markovian constraints and show that the learned model exhibits strong performances in challenging domains from the MuJoCo suite.

Applications/Physics

Laurence Midgley, Vincent Stimper, Javier Antorán, Emile Mathieu, Bernhard Schölkopf, José Miguel Hernández-Lobato

Coupling normalizing flows allow for fast sampling and density evaluation, making them the tool of choice for probabilistic modeling of physical systems. However, the standard coupling architecture precludes endowing flows that operate on the Cartesian coordinates of atoms with the SE(3) and permutation invariances of physical systems. This work proposes a coupling flow that preserves SE(3) and permutation equivariance by performing coordinate splits along additional augmented dimensions. At each layer, the flow maps atoms' positions into learned SE(3) invariant bases, where we apply standard flow transformations, such as monotonic rational-quadratic splines, before returning to the original basis.Crucially, our flow preserves fast sampling and density evaluation, and may be used to produce unbiased estimates of expectations with respect to the target distribution via importance sampling.When trained on the DW4, LJ13, and QM9-positional datasets, our flow is competitive with equivariant continuous normalizing flows and diffusion models, while allowing sampling more than an order of magnitude faster.Moreover, to the best of our knowledge, we are the first to learn the full Boltzmann distribution of alanine dipeptide by only modeling the Cartesian positions of its atoms.Lastly, we demonstrate that our flow can be trained to approximately sample from the Boltzmann distribution of the DW4 and LJ13 particle systems using only their energy functions.

Deep Learning/Generative Models and Autoencoders

Alexander Shmakov, Kevin Greif, Michael Fenton, Aishik Ghosh, Pierre Baldi, Daniel Whiteson

High-energy collisions at the Large Hadron Collider (LHC) provide valuable insights into open questions in particle physics. However, detector effects must be corrected before measurements can be compared to certain theoretical predictions or measurements from other detectors. Methods to solve this inverse problem of mapping detector observations to theoretical quantities of the underlying collision are essential parts of many physics analyses at the LHC. We investigate and compare various generative deep learning methods to approximate this inverse mapping. We introduce a novel unified architecture, termed latent variational diffusion models, which combines the latent learning of cutting-edge generative art approaches with an end-to-end variational framework. We demonstrate the effectiveness of this approach for reconstructing global distributions of theoretical kinematic quantities, as well as for ensuring the adherence of the learned posterior distributions to known physics constraints. Our unified approach achieves a distribution-free distance to the truth of over 20 times smaller than non-latent state-of-the-art baseline and 3 times smaller than traditional latent diffusion models.

Reinforcement Learning/Deep RL

Dohyeong Kim, Kyungjae Lee, Songhwai Oh

In safety-critical robotic tasks, potential failures must be reduced, and multiple constraints must be met, such as avoiding collisions, limiting energy consumption, and maintaining balance.Thus, applying safe reinforcement learning (RL) in such robotic tasks requires to handle multiple constraints and use risk-averse constraints rather than risk-neutral constraints.To this end, we propose a trust region-based safe RL algorithm for multiple constraints called a safe distributional actor-critic (SDAC).Our main contributions are as follows: 1) introducing a gradient integration method to manage infeasibility issues in multi-constrained problems, ensuring theoretical convergence, and 2) developing a TD($\lambda$) target distribution to estimate risk-averse constraints with low biases. We evaluate SDAC through extensive experiments involving multi- and single-constrained robotic tasks.While maintaining high scores, SDAC shows 1.93 times fewer steps to satisfy all constraints in multi-constrained tasks and 1.78 times fewer constraint violations in single-constrained tasks compared to safe RL baselines.Code is available at: https://github.com/rllab-snu/Safe-Distributional-Actor-Critic.

Optimization/Stochastic

Qian Yu, Yining Wang, Baihe Huang, Qi Lei, Jason Lee

In stochastic zeroth-order optimization, a problem of practical relevance is understanding how to fully exploit the local geometry of the underlying objective function. We consider a fundamental setting in which the objective function is quadratic, and provide the first tight characterization of the optimal Hessian-dependent sample complexity. Our contribution is twofold. First, from an information-theoretic point of view, we prove tight lower bounds on Hessian-dependent complexities by introducing a concept called \emph{energy allocation}, which captures the interaction between the searching algorithm and the geometry of objective functions. A matching upper bound is obtained by solving the optimal energy spectrum. Then, algorithmically, we show the existence of a Hessian-independent algorithm that universally achieves the asymptotic optimal sample complexities for all Hessian instances. The optimal sample complexities achieved by our algorithm remain valid for heavy-tailed noise distributions, which are enabled by a truncation method.

Yinan Liang, Ziwei Wang, Xiuwei Xu, Yansong Tang, Jie Zhou, Jiwen Lu

Due to the high price and heavy energy consumption of GPUs, deploying deep models on IoT devices such as microcontrollers makes significant contributions for ecological AI. Conventional methods successfully enable convolutional neural network inference of high resolution images on microcontrollers, while the framework for vision transformers that achieve the state-of-the-art performance in many vision applications still remains unexplored. In this paper, we propose a hardware-algorithm co-optimizations method called MCUFormer to deploy vision transformers on microcontrollers with extremely limited memory, where we jointly design transformer architecture and construct the inference operator library to fit the memory resource constraint. More specifically, we generalize the one-shot network architecture search (NAS) to discover the optimal architecture with highest task performance given the memory budget from the microcontrollers, where we enlarge the existing search space of vision transformers by considering the low-rank decomposition dimensions and patch resolution for memory reduction. For the construction of the inference operator library of vision transformers, we schedule the memory buffer during inference through operator integration, patch embedding decomposition, and token overwriting, allowing the memory buffer to be fully utilized to adapt to the forward pass of the vision transformer. Experimental results demonstrate that our MCUFormer achieves 73.62\% top-1 accuracy on ImageNet for image classification with 320KB memory on STM32F746 microcontroller. Code is available at https://github.com/liangyn22/MCUFormer.

Deep Learning/Everything Else

Xinrui Chen, Yizhi Wang, Renao YAN, Yiqing Liu, Tian Guan, Yonghong He

Quantization is an effective way to compress neural networks. By reducing the bit width of the parameters, the processing efficiency of neural network models at edge devices can be notably improved. Most conventional quantization methods utilize real datasets to optimize quantization parameters and fine-tune. Due to the inevitable privacy and security issues of real samples, the existing real-data-driven methods are no longer applicable. Thus, a natural method is to introduce synthetic samples for zero-shot quantization (ZSQ). However, the conventional synthetic samples fail to retain the detailed texture feature distributions, which severely limits the knowledge transfer and performance of the quantized model. In this paper, a novel ZSQ method, TexQ is proposed to address this issue. We first synthesize a calibration image and extract its calibration center for each class with a texture feature energy distribution calibration method. Then, the calibration centers are used to guide the generator to synthesize samples. Finally, we introduce the mixup knowledge distillation module to diversify synthetic samples for fine-tuning. Extensive experiments on CIFAR10/100 and ImageNet show that TexQ is observed to perform state-of-the-art in ultra-low bit width quantization. For example, when ResNet-18 is quantized to 3-bit, TexQ achieves a 12.18% top-1 accuracy increase on ImageNet compared to state-of-the-art methods. Code at https://github.com/dangsingrue/TexQ.

Deep Learning/Recurrent Networks

Haggai Agmon, Yoram Burak

The storage of continuous variables in working memory is hypothesized to be sustained in the brain by the dynamics of recurrent neural networks (RNNs) whose steady states form continuous manifolds. In some cases, it is thought that the synaptic connectivity supports multiple attractor manifolds, each mapped to a different context or task. For example, in hippocampal area CA3, positions in distinct environments are represented by distinct sets of population activity patterns, each forming a continuum. It has been argued that the embedding of multiple continuous attractors in a single RNN inevitably causes detrimental interference: quenched noise in the synaptic connectivity disrupts the continuity of each attractor, replacing it by a discrete set of steady states that can be conceptualized as lying on local minima of an abstract energy landscape. Consequently, population activity patterns exhibit systematic drifts towards one of these discrete minima, thereby degrading the stored memory over time. Here we show that it is possible to dramatically attenuate these detrimental interference effects by adjusting the synaptic weights. Synaptic weight adjustment are derived from a loss function that quantifies the roughness of the energy landscape along each of the embedded attractor manifolds. By minimizing this loss function, the stability of states can be dramatically improved, without compromising the capacity.

Optimization/Discrete and Combinatorial Optimization

Eric Balkanski, Noemie Perivier, Clifford Stein, Hao-Ting Wei

An important goal of modern scheduling systems is to efficiently manage power usage. In energy-efficient scheduling, the operating system controls the speed at which a machine is processing jobs with the dual objective of minimizing energy consumption and optimizing the quality of service cost of the resulting schedule. Since machine-learned predictions about future requests can often be learned from historical data, a recent line of work on learning-augmented algorithms aims to achieve improved performance guarantees by leveraging predictions. In particular, for energy-efficient scheduling, Bamas et. al. [NeurIPS '20] and Antoniadis et. al. [SWAT '22] designed algorithms with predictions for the energy minimization with deadlines problem and achieved an improved competitive ratio when the prediction error is small while also maintaining worst-case bounds even when the prediction error is arbitrarily large.In this paper, we consider a general setting for energy-efficient scheduling and provide a flexible learning-augmented algorithmic framework that takes as input an offline and an online algorithm for the desired energy-efficient scheduling problem. We show that, when the prediction error is small, this framework gives improved competitive ratios for many different energy-efficient scheduling problems, including energy minimization with deadlines, while also maintaining a bounded competitive ratio regardless of the prediction error. Finally, we empirically demonstrate that this framework achieves an improved performance on real and synthetic datasets.

Optimization/Global Optimization

KAZU GHALAMKARI, Mahito Sugiyama, Yoshinobu Kawahara

We present an alternative approach to decompose non-negative tensors, called many-body approximation. Traditional decomposition methods assume low-rankness in the representation, resulting in difficulties in global optimization and target rank selection. We avoid these problems by energy-based modeling of tensors, where a tensor and its mode correspond to a probability distribution and a random variable, respectively. Our model can be globally optimized in terms of the KL divergence minimization by taking the interaction between variables (that is, modes), into account that can be tuned more intuitively than ranks. Furthermore, we visualize interactions between modes as tensor networks and reveal a nontrivial relationship between many-body approximation and low-rank approximation. We demonstrate the effectiveness of our approach in tensor completion and approximation.

Probabilistic Methods

Mingtian Zhang, Alex Hawkins-Hooker, Brooks Paige, David Barber

Energy-Based Models (EBMs) offer a versatile framework for modelling complex data distributions. However, training and sampling from EBMs continue to pose significant challenges. The widely-used Denoising Score Matching (DSM) method for scalable EBM training suffers from inconsistency issues, causing the energy model to learn a noisy data distribution. In this work, we propose an efficient sampling framework: (pseudo)-Gibbs sampling with moment matching, which enables effective sampling from the underlying clean model when given a noisy model that has been well-trained via DSM. We explore the benefits of our approach compared to related methods and demonstrate how to scale the method to high-dimensional datasets.

Deep Learning/Generative Models and Autoencoders

Tobias Schröder, Zijing Ou, Jen Lim, Yingzhen Li, Sebastian Vollmer, Andrew Duncan

Energy-based models are a simple yet powerful class of probabilistic models, but their widespread adoption has been limited by the computational burden of training them. We propose a novel loss function called Energy Discrepancy (ED) which does not rely on the computation of scores or expensive Markov chain Monte Carlo. We show that energy discrepancy approaches the explicit score matching and negative log-likelihood loss under different limits, effectively interpolating between both. Consequently, minimum energy discrepancy estimation overcomes the problem of nearsightedness encountered in score-based estimation methods, while also enjoying theoretical guarantees. Through numerical experiments, we demonstrate that ED learns low-dimensional data distributions faster and more accurately than explicit score matching or contrastive divergence. For high-dimensional image data, we describe how the manifold hypothesis puts limitations on our approach and demonstrate the effectiveness of energy discrepancy by training the energy-based model as a prior of a variational decoder model.

Deep Learning/Generative Models and Autoencoders

Sangwoong Yoon, Young-Uk Jin, Yung-Kyun Noh, Frank Park

We present a new method of training energy-based models (EBMs) for anomaly detection that leverages low-dimensional structures within data. The proposed algorithm, Manifold Projection-Diffusion Recovery (MPDR), first perturbs a data point along a low-dimensional manifold that approximates the training dataset. Then, EBM is trained to maximize the probability of recovering the original data. The training involves the generation of negative samples via MCMC, as in conventional EBM training, but from a different distribution concentrated near the manifold. The resulting near-manifold negative samples are highly informative, reflecting relevant modes of variation in data. An energy function of MPDR effectively learns accurate boundaries of the training data distribution and excels at detecting out-of-distribution samples. Experimental results show that MPDR exhibits strong performance across various anomaly detection tasks involving diverse data types, such as images, vectors, and acoustic signals.