论文检索

Miscellaneous Aspects of Machine Learning · General Machine Learning Techniques

Jicong Fan, Rui Chen, Zhao Zhang, Chris Ding

Neural networks have shown promising performance in collaborative filtering and matrix completion but the theoretical analysis is limited and there is still room for improvement in terms of the accuracy of recovering missing values. This paper presents a neuron-enhanced autoencoder matrix completion (AEMC-NE) method and applies it to collaborative filtering. Our AEMC-NE adds an element-wise autoencoder to each output of the main autoencoder to enhance the reconstruction capability. Thus it can adaptively learn an activation function for the output layer to approximate possibly complicated response functions in real data. We provide theoretical analysis for AEMC-NE as well as AEMC to investigate the generalization ability of autoencoder and deep learning in matrix completion, considering both missing completely at random and missing not at random. We show that the element-wise neural network has the potential to reduce the generalization error bound, the data sparsity can be useful, and the prediction performance is closely related to the difference between the numbers of variables and samples. The numerical results on synthetic data and benchmark datasets demonstrated the effectiveness of AEMC-NE in comparison to many baselines.

Applications · Computer Vision

Zeyu Yang, Hongye Yang, Zijie Pan, Li Zhang

Reconstructing dynamic 3D scenes from 2D images and generating diverse views over time is challenging due to scene complexity and temporal dynamics. Despite advancements in neural implicit models, limitations persist: (i) Inadequate Scene Structure: Existing methods struggle to reveal the spatial and temporal structure of dynamic scenes from directly learning the complex 6D plenoptic function. (ii) Scaling Deformation Modeling: Explicitly modeling scene element deformation becomes impractical for complex dynamics. To address these issues, we consider the spacetime as an entirety and propose to approximate the underlying spatio-temporal 4D volume of a dynamic scene by optimizing a collection of 4D primitives, with explicit geometry and appearance modeling. Learning to optimize the 4D primitives enables us to synthesize novel views at any desired time with our tailored rendering routine. Our model is conceptually simple, consisting of a 4D Gaussian parameterized by anisotropic ellipses that can rotate arbitrarily in space and time, as well as view-dependent and time-evolved appearance represented by the coefficient of 4D spherindrical harmonics. This approach offers simplicity, flexibility for variable-length video and end-to-end training, and efficient real-time rendering, making it suitable for capturing complex dynamic scene motions. Experiments across various benchmarks, including monocular and multi-view scenarios, demonstrate our 4DGS model's superior visual quality and efficiency.

Miscellaneous Aspects of Machine Learning · Causality

Yong Wu, Yanwei Fu, Shouyan Wang, Xinwei Sun

Proximal causal learning is a powerful framework for identifying the causal effect under the existence of unmeasured confounders. Within this framework, the doubly robust (DR) estimator was derived and has shown its effectiveness in estimation, especially when the model assumption is violated. However, the current form of the DR estimator is restricted to binary treatments, while the treatments can be continuous in many real-world applications. The primary obstacle to continuous treatments resides in the delta function present in the original DR estimator, making it infeasible in causal effect estimation and introducing a heavy computational burden in nuisance function estimation. To address these challenges, we propose a kernel-based DR estimator that can well handle continuous treatments for proximal causal learning. Equipped with its smoothness, we show that its oracle form is a consistent approximation of the influence function. Further, we propose a new approach to efficiently solve the nuisance functions. We then provide a comprehensive convergence analysis in terms of the mean square error. We demonstrate the utility of our estimator on synthetic datasets and real-world applications.

Shikai Fang, Xin Yu, Zheng Wang, Shibo Li, Mike Kirby, Shandian Zhe

Tucker decomposition is a powerful tensor model to handle multi-aspect data. It demonstrates the low-rank property by decomposing the grid-structured data as interactions between a core tensor and a set of object representations (factors). A fundamental assumption of such decomposition is that there are finite objects in each aspect or mode, corresponding to discrete indexes of data entries. However, real-world data is often not naturally posed in this setting. For example, geographic data is represented as continuous indexes of latitude and longitude coordinates, and cannot fit tensor models directly. To generalize Tucker decomposition to such scenarios, we propose Functional Bayesian Tucker Decomposition (FunBaT). We treat the continuous-indexed data as the interaction between the Tucker core and a group of latent functions. We use Gaussian processes (GP) as functional priors to model the latent functions. Then, we convert each GP into a state-space prior by constructing an equivalent stochastic differential equation (SDE) to reduce computational cost. An efficient inference algorithm is developed for scalable posterior approximation based on advanced message-passing techniques. The advantage of our method is shown in both synthetic data and several real-world applications. We release the code of FunBaT at {https://github.com/xuangu-fang/Functional-Bayesian-Tucker-Decomposition}.

Deep Learning · Other Representation Learning

Matan Atzmon, Jiahui Huang, Francis Williams, Or Litany

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are $E(3)$ equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are equivariant with respect to a single global $E(3)$ transformation, to accommodate inputs made of multiple parts, each of which exhibits local $E(3)$ symmetry.In practical settings, however, the partitioning into individually transforming regions is unknown a priori.Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-$E(3)$ equivariant point networks. Our framework offers an adaptable design to guaranteed bounds on the resulting piecewise $E(3)$ equivariance approximation errors.Our primary insight is that functions which are equivariant with respect to a finer partition (compared to the unknown true partition) will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a compositional design for a partition prediction model. It initiates with a fine partition and incrementally transitions towards a coarser subpartition of the true one, consistently maintaining piecewise equivariance in relation to the current partition.As a result, the equivariance approximation error can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one.We demonstrate the practical effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise $E(3)$ symmetry into network design, showing a distinct improvement in generalization accuracy compared to prior works for both classification and segmentation tasks

Miscellaneous Aspects of Machine Learning · Transfer, Multitask and Meta-learning

Yilang Zhang, Georgios B Giannakis

Relying on prior knowledge accumulated from related tasks, meta-learning offers a powerful approach to learning a novel task from a limited number of training data. Recent approaches use a family of prior probability density functions or recurrent neural network models, whose parameters can be optimized by utilizing labeled data from the observed tasks. While these approaches have appealing empirical performance, expressiveness of their prior is relatively low, which limits generalization and interpretation of meta-learning. Aiming at expressive yet meaningful priors, this contribution puts forth a novel prior representation model that leverages the notion of algorithm unrolling. The key idea is to unroll the proximal gradient descent steps, where learnable piecewise linear functions are developed to approximate the desired proximal operators within *tight* theoretical error bounds established for both smooth and non-smooth proximal functions. The resultant multi-block neural network not only broadens the scope of learnable priors, but also enhances interpretability from an optimization viewpoint. Numerical tests conducted on few-shot learning datasets demonstrate markedly improved performance with flexible, visualizable, and understandable priors.

Suhan Shetty, Teng Xue, Sylvain Calinon

Control of dynamic systems involving hybrid actions is a challenging task in robotics. To address this, we present a novel algorithm called Generalized Policy Iteration using Tensor Train (TTPI) that belongs to the class of Approximate Dynamic Programming (ADP). We use a low-rank tensor approximation technique called Tensor Train (TT) to approximate the state-value and advantage function which enables us to efficiently handle hybrid systems. We demonstrate the superiority of our approach over previous baselines for some benchmark problems with hybrid action spaces. Additionally, the robustness and generalization of the policy for hybrid systems are showcased through a real-world robotics experiment involving a non-prehensile manipulation task which is considered to be a highly challenging control problem.

Theory · Learning Theory

Namjun Kim, Chanho Min, Sejun Park

It has been shown that deep neural networks of a large enough width are universal approximators but they are not if the width is too small.There were several attempts to characterize the minimum width $w_{\min}$ enabling the universal approximation property; however, only a few of them found the exact values.In this work, we show that the minimum width for $L^p$ approximation of $L^p$ functions from $[0,1]^{d_x}$ to $\mathbb R^{d_y}$ is exactly $\max\\{d_x,d_y,2\\}$ if an activation function is ReLU-Like (e.g., ReLU, GELU, Softplus).Compared to the known result for ReLU networks, $w_{\min}=\max\\{d_x+1,d_y\\}$ when the domain is ${\mathbb R^{d_x}}$, our result first shows that approximation on a compact domain requires smaller width than on ${\mathbb R^{d_x}}$.We next prove a lower bound on $w_{\min}$ for uniform approximation using general activation functions including ReLU: $w_{\min}\ge d_y+1$ if $d_x<d_y\le2d_x$. Together with our first result, this shows a dichotomy between $L^p$ and uniform approximations for general activation functions and input/output dimensions.

Deep Learning · Sequential Models, Time series

Ilan Naiman, N. Benjamin Erichson, Pu Ren, Michael W Mahoney, Omri Azencot

Generating realistic time series data is important for many engineering and scientific applications. Existing work tackles this problem using generative adversarial networks (GANs).However, GANs are unstable during training, and they can suffer from mode collapse. While variational autoencoders (VAEs) are known to be more robust to the these issues, they are (surprisingly) less considered for time series generation. In this work, we introduce Koopman VAE (KoVAE), a new generative framework that is based on a novel design for the model prior, and that can be optimized for either regular and irregular training data. Inspired by Koopman theory, we represent the latent conditional prior dynamics using a linear map. Our approach enhances generative modeling with two desired features: (i) incorporating domain knowledge can be achieved by leveraging spectral tools that prescribe constraints on the eigenvalues of the linear map; and (ii) studying the qualitative behavior and stability of the system can be performed using tools from dynamical systems theory. Our results show that KoVAE outperforms state-of-the-art GAN and VAE methods across several challenging synthetic and real-world time series generation benchmarks. Whether trained on regular or irregular data, KoVAE generates time series that improve both discriminative and predictive metrics. We also present visual evidence suggesting that KoVAE learns probability density functions that better approximate the empirical ground truth distribution.

Emmeran Johnson, Ciara Pike-Burke, Patrick Rebeschini

We theoretically explore the relationship between sample-efficiency and adaptivity in reinforcement learning. An algorithm is sample-efficient if it uses a number of queries $n$ to the environment that is polynomial in the dimension $d$ of the problem. Adaptivity refers to the frequency at which queries are sent and feedback is processed to update the querying strategy. To investigate this interplay, we employ a learning framework that allows sending queries in $K$ batches, with feedback being processed and queries updated after each batch. This model encompasses the whole adaptivity spectrum, ranging from non-adaptive `offline' ($K=1$) to fully adaptive ($K=n$) scenarios, and regimes in between. For the problems of policy evaluation and best-policy identification under $d$-dimensional linear function approximation, we establish $\Omega(\log \log d)$ lower bounds on the number of batches $K$ required for sample-efficient algorithms with $n = O(poly(d))$ queries. Our results show that just having adaptivity ($K>1$) does not necessarily guarantee sample-efficiency. Notably, the adaptivity-boundary for sample-efficiency is not between offline reinforcement learning ($K=1$), where sample-efficiency was known to not be possible, and adaptive settings. Instead, the boundary lies between different regimes of adaptivity and depends on the problem dimension.

Reinforcement Learning · Multi-agent

Chenyu Zhang, Han Wang, Aritra Mitra, James Anderson

Federated reinforcement learning (FRL) has emerged as a promising paradigm for reducing the sample complexity of reinforcement learning tasks by exploiting information from different agents. However, when each agent interacts with a potentially different environment, little to nothing is known theoretically about the non-asymptotic performance of FRL algorithms. The lack of such results can be attributed to various technical challenges and their intricate interplay: Markovian sampling, linear function approximation, multiple local updates to save communication, heterogeneity in the reward functions and transition kernels of the agents' MDPs, and continuous state-action spaces. Moreover, in the on-policy setting, the behavior policies vary with time, further complicating the analysis. In response, we introduce FedSARSA, a novel federated on-policy reinforcement learning scheme, equipped with linear function approximation, to address these challenges and provide a comprehensive finite-time error analysis. Notably, we establish that FedSARSA converges to a policy that is near-optimal for all agents, with the extent of near-optimality proportional to the level of heterogeneity. Furthermore, we prove that FedSARSA leverages agent collaboration to enable linear speedups as the number of agents increases, which holds for both fixed and adaptive step-size configurations.

Optimization · Zero-order and Black-box Optimization

Feiyang YE, YUEMING LYU, Xuehao Wang, Yu Zhang, Ivor Tsang

Multi-objective optimization (MOO) has become an influential framework for various machine learning problems, including reinforcement learning and multi-task learning. In this paper, we study the black-box multi-objective optimization problem, where we aim to optimize multiple potentially conflicting objectives with function queries only. To address this challenging problem and find a Pareto optimal solution or the Pareto stationary solution, we propose a novel adaptive stochastic gradient algorithm for black-box MOO, called ASMG. Specifically, we use the stochastic gradient approximation method to obtain the gradient for the distribution parameters of the Gaussian smoothed MOO with function queries only. Subsequently, an adaptive weight is employed to aggregate all stochastic gradients to optimize all objective functions effectively. Theoretically, we explicitly provide the connection between the original MOO problem and the corresponding Gaussian smoothed MOO problem and prove the convergence rate for the proposed ASMG algorithm in both convex and non-convex scenarios.Empirically, the proposed ASMG method achieves competitive performance on multiple numerical benchmark problems. Additionally, the state-of-the-art performance on the black-box multi-task learning problem demonstrates the effectiveness of the proposed ASMG method.

Deep Learning · Generative Models and Autoencoders

Denizalp Goktas, David Parkes, Ian Gemp, Luke Marris, Georgios Piliouras, Romuald Elie, Guy Lever, Andrea Tacchetti

We introduce the use of generative adversarial learning to compute equilibria in general game-theoretic settings, specifically the generalized Nash equilibrium (GNE) in pseudo-games, and its specific instantiation as the competitive equilibrium (CE) in Arrow-Debreu competitive economies. Pseudo-games are a generalization of games in which players' actions affect not only the payoffs of other players but also their feasible action spaces. Although the computation of GNE and CE is intractable in the worst-case, i.e., PPAD-hard, in practice, many applications only require solutions with high accuracy in expectation over a distribution of problem instances. We introduce Generative Adversarial Equilibrium Solvers (GAES): a family of generative adversarial neural networks that can learn GNE and CE from only a sample of problem instances. We provide computational and sample complexity bounds for Lipschitz-smooth function approximators in a large class of concave pseudo-games, and apply the framework to finding Nash equilibria in normal-form games, CE in Arrow-Debreu competitive economies, and GNE in an environmental economic model of the Kyoto mechanism.

Deep Learning · Sequential Models, Time series

Annan Yu, Arnur Nigmetov, Dmitriy Morozov, Michael W Mahoney, N. Benjamin Erichson

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable ``perturb-then-diagonalize'' (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

Reinforcement Learning · Batch/Offline

Zhaoyi Zhou, Chuning Zhu, Runlong Zhou, Qiwen Cui, Abhishek Gupta, Simon Du

Off-policy dynamic programming (DP) techniques such as $Q$-learning have proven to be important in sequential decision-making problems. In the presence of function approximation, however, these techniques often diverge due to the absence of Bellman completeness in the function classes considered, a crucial condition for the success of DP-based methods. In this paper, we show how off-policy learning techniques based on return-conditioned supervised learning (RCSL) are able to circumvent these challenges of Bellman completeness, converging under significantly more relaxed assumptions inherited from supervised learning. We prove there exists a natural environment in which if one uses two-layer multilayer perceptron as the function approximator, the layer width needs to grow *linearly* with the state space size to satisfy Bellman completeness while a constant layer width is enough for RCSL. These findings take a step towards explaining the superior empirical performance of RCSL methods compared to DP-based methods in environments with near-optimal datasets. Furthermore, in order to learn from sub-optimal datasets, we propose a simple framework called MBRCSL, granting RCSL methods the ability of dynamic programming to stitch together segments from distinct trajectories. MBRCSL leverages learned dynamics models and forward sampling to accomplish trajectory stitching while avoiding the need for Bellman completeness that plagues all dynamic programming algorithms. We propose both theoretical analysis and experimental evaluation to back these claims, outperforming state-of-the-art model-free and model-based offline RL algorithms across several simulated robotics problems.

Deep Learning · Attention Mechanisms

Tokio Kajitsuka, Issei Sato

Existing analyses of the expressive capacity of Transformer models have required excessively deep layers for data memorization, leading to a discrepancy with the Transformers actually used in practice. This is primarily due to the interpretation of the softmax function as an approximation of the hardmax function.By clarifying the connection between the softmax function and the Boltzmann operator, we prove that a single layer of self-attention with low-rank weight matrices possesses the capability to perfectly capture the context of an entire input sequence.As a consequence, we show that one-layer and single-head Transformers have a memorization capacity for finite samples, and that Transformers consisting of one self-attention layer with two feed-forward neural networks are universal approximators for continuous functions on a compact domain.

Shikai Fang, Madison Cooley, Da Long, Shibo Li, Mike Kirby, Shandian Zhe

Machine learning based solvers have garnered much attention in physical simulation and scientific computing, with a prominent example, physics-informed neural networks (PINNs). However, PINNs often struggle to solve high-frequency and multi-scale PDEs, which can be due to spectral bias during neural network training. To address this problem, we resort to the Gaussian process (GP) framework. To flexibly capture the dominant frequencies, we model the power spectrum of the PDE solution with a student $t$ mixture or Gaussian mixture. We apply the inverse Fourier transform to obtain the covariance function (by Wiener-Khinchin theorem). The covariance derived from the Gaussian mixture spectrum corresponds to the known spectral mixture kernel. Next, we estimate the mixture weights in the log domain, which we show is equivalent to placing a Jeffreys prior. It automatically induces sparsity, prunes excessive frequencies, and adjusts the remaining toward the ground truth. Third, to enable efficient and scalable computation on massive collocation points, which are critical to capture high frequencies, we place the collocation points on a grid, and multiply our covariance function at each input dimension. We use the GP conditional mean to predict the solution and its derivatives so as to fit the boundary condition and the equation itself. As a result, we can derive a Kronecker product structure in the covariance matrix. We use Kronecker product properties and multilinear algebra to promote computational efficiency and scalability, without low-rank approximations. We show the advantage of our method in systematic experiments. The code is released at {https://github.com/xuangu-fang/Gaussian-Process-Slover-for-High-Freq-PDE}.

Reinforcement Learning

Wenhao Zhan, Masatoshi Uehara, Nathan Kallus, Jason Lee, Wen Sun

In this paper, we investigate the problem of offline Preference-based Reinforcement Learning (PbRL) with human feedback where feedback is available in the form of preference between trajectory pairs rather than explicit rewards. Our proposed algorithm consists of two main steps: (1) estimate the implicit reward using Maximum Likelihood Estimation (MLE) with general function approximation from offline data and (2) solve a distributionally robust planning problem over a confidence set around the MLE. We consider the general reward setting where the reward can be defined over the whole trajectory and provide a novel guarantee that allows us to learn any target policy with a polynomial number of samples, as long as the target policy is covered by the offline data. This guarantee is the first of its kind with general function approximation. To measure the coverage of the target policy, we introduce a new single-policy concentrability coefficient, which can be upper bounded by the per-trajectory concentrability coefficient. We also establish lower bounds that highlight the necessity of such concentrability and the difference from standard RL, where state-action-wise rewards are directly observed. We further extend and analyze our algorithm when the feedback is given over action pairs.

Applications · Chemistry and Drug Discovery

Urszula Julia Komorowska, Simon Mathis, Kieran Didi, Francisco Vargas, Pietro Lio, Mateja Jamnik

Current protein generative models are able to design novel backbones with desired shapes or functional motifs. However, despite the importance of a protein’s dynamical properties for its function, conditioning on dynamical properties remains elusive. We present a new approach to protein generative modeling by leveraging Normal Mode Analysis that enables us to capture dynamical properties too. We introduce a method for conditioning the diffusion probabilistic models on protein dynamics, specifically on the lowest non-trivial normal mode of oscillation. Our method, similar to the classifier guidance conditioning, formulates the sampling process as being driven by conditional and unconditional terms. However, unlike previous works, we approximate the conditional term with a simple analytical function rather than an external neural network, thus making the eigenvector calculations approachable. We present the corresponding SDE theory as a formal justification of our approach. We extend our framework to conditioning on structure and dynamics at the same time, enabling scaffolding of the dynamical motifs. We demonstrate the empirical effectiveness of our method by turning the open-source unconditional protein diffusion model Genie into the conditional model with no retraining. Generated proteins exhibit the desired dynamical and structural properties while still being biologically plausible. Our work represents a first step towards incorporating dynamical behaviour in protein design and may open the door to designing more flexible and functional proteins in the future.

Deep Learning · Graph Neural Networks

Jingyu Chen, Runlin Lei, Zhewei Wei

Recently, Graph Contrastive Learning (GCL) has achieved significantly superior performance in self-supervised graph representation learning. However, the existing GCL technique has inherent smooth characteristics because of its low-pass GNN encoder and objective based on homophily assumption, which poses a challenge when applying it to heterophilic graphs.In supervised learning tasks, spectral GNNs with polynomial approximation excel in both homophilic and heterophilic settings by adaptively fitting graph filters of arbitrary shapes. Yet, their applications in unsupervised learning are rarely explored.Based on the above analysis, a natural question arises: Can we incorporate the excellent properties of spectral polynomial filters into graph contrastive learning?In this paper, we address the question by studying the necessity of introducing high-pass information for heterophily from a spectral perspective.We propose PolyGCL, a GCL pipeline that utilizes polynomial filters to achieve contrastive learning between the low-pass and high-pass views.Specifically, PolyGCL utilizes polynomials with learnable filter functions to generate different spectral views and an objective that incorporates high-pass information through a linear combination. We theoretically prove that PolyGCL outperforms previous GCL paradigms when applied to graphs with varying levels of homophily.We conduct extensive experiments on both synthetic and real-world datasets, which demonstrate the promising performance of PolyGCL on homophilic and heterophilic graphs.