Modern deep learning heavily depends on adaptive optimizers such as Adam and its variants, which are renowned for their capacity to handle model scaling and streamline hyperparameter tuning. However, these algorithms typically experience high memory overhead caused by the accumulation of optimization states, leading to a critical challenge in training large-scale network models. In this study, we introduce a novel adaptive optimizer, H-Fac, which incorporates a memory-efficient factorization approach to address this challenge. By employing a rank-1 parameterization for both momentum and scaling parameter estimators, H-Fac reduces memory costs to a sublinear level while maintaining competitive performance across a wide range of architectures. We develop our algorithms based on principles derived from Hamiltonian dynamics, providing robust theoretical underpinnings in optimization dynamics and convergence guarantees. These optimization algorithms are designed to be both straightforward and adaptable, facilitating easy implementation in diverse settings.

Score distillation has emerged as one of the most prevalent approaches for text-to-3D asset synthesis. Essentially, score distillation updates 3D parameters by lifting and back-propagating scores averaged over different views. In this paper, we reveal that the gradient estimation in score distillation is inherent to high variance. Through the lens of variance reduction, the effectiveness of SDS and VSD can be interpreted as applications of various control variates to the Monte Carlo estimator of the distilled score. Motivated by this rethinking and based on Stein’s identity, we propose a more general solution to reduce variance for score distillation, termed \emph{Stein Score Distillation (SSD)}. SSD incorporates control variates constructed by Stein identity, allowing for arbitrary baseline functions. This enables us to include flexible guidance priors and network architectures to explicitly optimize for variance reduction. In our experiments, the overall pipeline, dubbed \emph{SteinDreamer}, is implemented by instantiating the control variate with a monocular depth estimator. The results show that SSD can effectively reduce the distillation variance and consistently improve visual quality for both object- and scene-level generation.

Achieving precise alignment between textual instructions and generated images in text-to-image generation is a significant challenge, particularly in rendering written text within images. Sate-of-the-art models like Stable Diffusion 3 (SD3), Flux, and AuraFlow still struggle with accurate text depiction, resulting in misspelled or inconsistent text. We introduce a training-free method with minimal computational overhead that significantly enhances text rendering quality. Specifically, we introduce an overshooting sampler for pre-trained rectified flow (RF) models, by alternating between over-simulating the learned ordinary differential equation (ODE) and reintroducing noise. Compared to the Euler sampler, the overshooting sampler effectively introduces an extra Langevin dynamics term that can help correct the compounding error from successive Euler steps and therefore improve the text rendering. However, when the overshooting strength is high, we observe over-smoothing artifacts on the generated images. To address this issue, we propose an Attention Modulated Overshooting sampler (AMO), which adaptively control the strength of overshooting for each image patch according to their attention score with the text content. AMO demonstrates a 32.3% and 35.9% improvement in text rendering accuracy on SD3 and Flux without compromising overall image quality or increasing inference cost.

3D Gaussian Splatting (3DGS) has emerged as a powerful technique for real-time, high-resolution novel view synthesis. By representing scenes as a mixture of Gaussian primitives, 3DGS leverages GPU rasterization pipelines for efficient rendering and reconstruction. To optimize scene coverage and capture fine details, 3DGS employs a densification algorithm to generate additional points. However, this process often leads to redundant point clouds, resulting in excessive memory usage, slower performance, and substantial storage demands–posing significant challenges for deployment on resource-constrained devices. To address this limitation, we propose a theoretical framework that demystifies and improves density control in 3DGS. Our analysis reveals that splitting is crucial for escaping saddle points. Through an optimization-theoretic approach, we establish the necessary conditions for densification, determine the minimal number of offspring Gaussians, identify the optimal parameter update direction, and provide an analytical solution for normalizing off-spring opacity. Building on these insights, we introduce SteepGS, incorporating steepest density control, a principled strategy that minimizes loss while maintaining a compact point cloud. SteepGS achieves a ~ 50% reduction in Gaussian points without compromising rendering quality, significantly enhancing both efficiency and scalability.

Rectified Flow offers a simple and effective approach to high-quality generative modeling by learning a velocity field. However, we identify a limitation in directly modeling the velocity with an unconstrained neural network: the learned velocity often fails to satisfy certain boundary conditions, leading to inaccurate velocity field estimations that deviate from the desired ODE. This issue is particularly critical during stochastic sampling at inference, as the score function's errors are amplified near the boundary. To mitigate this, we propose a Boundary-enforced Rectified Flow Model (Boundary RF Model), in which we enforce boundary conditions with a minimal code modification. Boundary RF Model improves performance over vanilla RF model, demonstrating 8.01% improvement in FID score on ImageNet using ODE sampling and 8.98% improvement using SDE sampling.

The most fundamental capability of modern AI methods such as Large Language Models (LLMs) is the ability to predict the next token in a long sequence of tokens, known as “sequence modeling.” Although the Transformers model is the current dominant approach to sequence modeling, its quadratic computational cost with respect to sequence length is a significant drawback. State-space models (SSMs) offer a promising alternative due to their linear decoding efficiency and high parallelizability during training. However, existing SSMs often rely on seemingly ad hoc linear recurrence designs. In this work, we explore SSM design through the lens of online learning, conceptualizing SSMs as meta-modules for specific online learning problems. This approach links SSM design to formulating precise online learning objectives, with state transition rules derived from optimizing these objectives. Based on this insight, we introduce a novel deep SSM architecture based on the implicit update for optimizing an online regression objective. Our experimental results show that our models outperform state-of-the-art SSMs, including the Mamba model, on standard sequence modeling benchmarks and language modeling tasks.

Large Language Models (LLMs) exhibit impressive performance across various tasks, but deploying them for inference poses challenges. Their high resource demands often necessitate complex, costly multi-GPU pipelines, or the use of smaller, less capable models. While quantization offers a promising solution utilizing lower precision for model storage, existing methods frequently experience significant performance drops at lower precision levels. Additionally, they typically provide only a limited set of solutions at specific bit levels, many of which are extensively manually tuned. To address these challenges, we propose a new method called SKIM: Scaled K-means clustering wIth Mixed precision. Our approach introduces two novel techniques: 1. A greedy algorithm to solve approximately optimal bit allocation across weight channels, and 2. A trainable scaling vector for non-differentiable K-means clustering. These techniques substantially improve the model performance and can be adapted to any given bit. Notably, in terms of perplexity, our method narrows the gap between quantized LLaMA models and their full precision counterparts by around 14% on average.

Offline preference alignment for language models such as Direct Preference Optimization (DPO) is favored for its effectiveness and simplicity, eliminating the need for costly reinforcement learning. Various offline algorithms have been developed for different data settings, yet they lack a unified understanding. In this study, we introduce Pior-Informed Preference Alignment (PIPA), a unified, RL-free probabilistic framework that formulates language model preference alignment as a Maximum Likelihood Estimation (MLE) problem with prior constraints. This method effectively accommodates both paired and unpaired data, as well as answer and step-level annotations. We illustrate that DPO and KTO are special cases with different prior constraints within our framework. By integrating different types of prior information, we developed two variations of PIPA: PIPA-M and PIPA-N. Both algorithms demonstrate a $3\sim10%$ performance enhancement on the GSM8K and MATH benchmarks across all configurations, achieving these gains without additional training or computational costs compared to existing algorithms.

Fusing 3D LiDAR features with 2D camera features is a promising technique for enhancing the accuracy of 3D detection, thanks to their complementary physical properties. While most of the existing methods focus on directly fusing camera features with raw LiDAR point clouds or shallow-level 3D features, it is observed that directly combining 2D and 3D features in deeper layers actually leads to a decrease in accuracy due to feature misalignment. The misalignment, which stems from the aggregation of features learned from large receptive fields, becomes increasingly more severe as we delve into deeper layers. In this paper, we propose PathFusion as a solution to enable the alignment of semantically coherent LiDAR-camera deep feature fusion. PathFusion introduces a path consistency loss at multiple stages within the network, encouraging the 2D backbone and its fusion path to transform 2D features in a way that aligns semantically with the transformation of the 3D backbone. This ensures semantic consistency between 2D and 3D features, even in deeper layers, and amplifies the usage of the network’s learning capacity. We apply PathFusion to improve a prior-art fusion baseline, Focals Conv, and observe an improvement of over 1.2% in mAP on the nuScenes test split consistently with and without testing-time data augmentations, and moreover, PathFusion also improves KITTI AP3D(R11) by about 0.6% on the moderate level.

Very deep neural networks lead to significantly better performance on various real tasks. However, it usually causes slow inference and is hard to be deployed on real-world devices. How to reduce the number of layers to save memory and to accelerate the inference is an eye-catching topic. In this work, we introduce an intermediate objective, a continuous-time network, before distilling deep networks into shallow networks. First, we distill a given deep network into a continuous-time neural flow model, which can be discretized with an ODE solver and the inference requires passing through the network multiple times. By forcing the flow transport trajectory to be straight lines, we find that it is easier to compress the infinite step model into a one-step neural flow model, which only requires passing through the flow model once. Secondly, we refine the one-step flow model together with the final head layer with knowledge distillation and finally, we can replace the given deep network with this one-step flow network. Empirically, we demonstrate that our method outperforms direct distillation and other baselines on different model architectures (e.g. ResNet, ViT) on image classification and semantic segmentation tasks. We also manifest that our distilled model naturally serves as an early-exit dynamic inference model.

Despite the remarkable performance of score distillation in text-to-3D generation, such techniques notoriously suf-fer from view inconsistency issues, also known as “Janus” artifact, where the generated objects fake each view with multiple front faces. Although empirically effective methods have approached this problem via score debiasing or prompt engineering, a more rigorous perspective to explain and tackle this problem remains elusive. In this paper, we reveal that the existing score distillation-based text-to-3D generation frameworks degenerate to maximal likelihood seeking on each view independently and thus suffer from the mode collapse problem, manifesting as the Janus artifact in practice. To tame mode collapse, we improve score distillation by re-establishing the entropy term in the corresponding variational objective, which is applied to the distribution of rendered images. Maximizing the entropy encourages diversity among different views in generated 3D assets, thereby mitigating the Janus problem. Based on this new objective, we derive a new update rule for 3D score distillation, dubbed Entropic Score Distillation (ESD). We theoretically reveal that ESD can be simplified and implemented by just adopting the classifier-free guidance trick upon variational score distillation. Although embarrassingly straightforward, our extensive experiments demonstrate that ESD can be an effective treatment for Janus artifacts in score distillation.

Lion (Evolved Sign Momentum), a new optimizer discovered through program search, has shown promising results in training large AI models. It achieves results comparable to AdamW but with greater memory efficiency. As what we can expect from the result of the random search, Lion blends a number of elements from existing algorithms, including signed momentum, decoupled weight decay, Polayk and Nesterov momentum, but doesn't fit into any existing category of theoretically grounded optimizers. Thus, even though Lion appears to perform well as a general-purpose optimizer for a wide range of tasks, its theoretical basis remains uncertain. This absence of theoretical clarity limits opportunities to further enhance and expand Lion's efficacy. This work aims to demystify Lion. Using both continuous-time and discrete-time analysis, we demonstrate that Lion is a novel and theoretically grounded approach for minimizing a general loss function $f(x)$ while enforcing a bound constraint $||x||_\infty \leq 1/\lambda$. Lion achieves this through the incorporation of decoupled weight decay, where $\lambda$ represents the weight decay coefficient. Our analysis is facilitated by the development of a new Lyapunov function for the Lion updates. It applies to a wide range of Lion-$\phi$ algorithms, where the $sign(\cdot)$ operator in Lion is replaced by the subgradient of a convex function $\phi$, leading to the solution of the general composite optimization problem $\min_x f(x) + \phi^*(x)$. Our findings provide valuable insights into the dynamics of Lion and pave the way for further enhancements and extensions of Lion-related algorithms.

Diffusion models have revolutionized text-to-image generation with its exceptional quality and creativity. However, its multi-step sampling process is known to be slow, often requiring tens of inference steps to obtain satisfactory results. Previous attempts to improve its sampling speed and reduce computational costs through distillation have been unsuccessful in achieving a functional one-step model. In this paper, we explore a recent method called Rectified Flow, which, thus far, has only been applied to small datasets. The core of Rectified Flow lies in its \emph{reflow} procedure, which straightens the trajectories of probability flows, refines the coupling between noises and images, and facilitates the distillation process with student models. We propose a novel text-conditioned pipeline to turn Stable Diffusion (SD) into an ultra-fast one-step model, in which we find reflow plays a critical role in improving the assignment between noise and images. Leveraging our new pipeline, we create, to the best of our knowledge, the first one-step diffusion-based text-to-image generator with SD-level image quality, achieving an FID (Fréchet Inception Distance) of $23.3$ on MS COCO 2017-5k, surpassing the previous state-of-the-art technique, progressive distillation, by a significant margin ($37.2$ $\rightarrow$ $23.3$ in FID). By utilizing an expanded network with 1.7B parameters, we further improve the FID to $22.4$. We call our one-step models \emph{InstaFlow}. On MS COCO 2014-30k, InstaFlow yields an FID of $13.1$ in just $0.09$ second, the best in $\leq 0.1$ second regime, outperforming the recent StyleGAN-T ($13.9$ in $0.1$ second). Notably, the training of InstaFlow only costs 199 A100 GPU days. Codes and pre-trained models are available at \url{github.com/gnobitab/InstaFlow}.

AI-based frameworks for protein engineering use self-supervised learning (SSL) to obtain representations for downstream mutation effect predictions. The most common training objective for these methods is wildtype accuracy: given a sequence or structure where a wildtype residue has been masked, predict the missing amino acid. Wildtype accuracy, however, does not align with the primary goal of protein engineering, which is to suggest a mutation rather than to identify what already appears in nature. Here we present Evolutionary Ranking (EvoRank), a training objective that incorporates evolutionary information derived from multiple sequence alignments (MSAs) to learn more diverse protein representations. EvoRank corresponds to ranking amino-acid likelihoods in the probability distribution induced by an MSA. This objective forces models to learn the underlying evolutionary dynamics of a protein. Across a variety of phenotypes and datasets, we demonstrate that EvoRank leads to dramatic improvements in zero-shot performance and can compete with models fine-tuned on experimental data. This is particularly important in protein engineering, where it is expensive to obtain data for fine-tuning.

Despite the striking success of general protein folding models such as AlphaFold2 (AF2), the accurate computational modeling of antibody-antigen complexes remains a challenging task. In this paper, we first analyze AF2’s primary loss function, known as the Frame Aligned Point Error (FAPE), and raise a previously overlooked issue that FAPE tends to face gradient vanishing problem on high-rotational-error targets. To address this fundamental limitation, we propose a novel geodesic loss called Frame Aligned Frame Error (FAFE, denoted as F2E to distinguish from FAPE), which enables the model to better optimize both the rotational and translational errors between two frames. We then prove that F2E can be reformulated as a group-aware geodesic loss, which translates the optimization of the residue-to-residue error to optimizing group-to-group geodesic frame distance. By fine-tuning AF2 with our proposed new loss function, we attain a correct rate of 52.3% (DockQ $>$ 0.23) on an evaluation set and 43.8% correct rate on a subset with low homology, with improvement over AF2 by 182% and 100% respectively.

Diffusion-based imitation learning improves Behavioral Cloning (BC) on multi-modal decision-making, but comes at the cost of significantly slower inference due to the recursion in the diffusion process. It urges us to design efficient policy generators while keeping the ability to generate diverse actions. To address this challenge, we propose AdaFlow, an imitation learning framework based on flow-based generative modeling. AdaFlow represents the policy with state-conditioned ordinary differential equations (ODEs), which are known as probability flows. We reveal an intriguing connection between the conditional variance of their training loss and the discretization error of the ODEs. With this insight, we propose a variance-adaptive ODE solver that can adjust its step size in the inference stage, making AdaFlow an adaptive decision-maker, offering rapid inference without sacrificing diversity. Interestingly, it automatically reduces to a one-step generator when the action distribution is uni-modal. Our comprehensive empirical evaluation shows that AdaFlow achieves high performance with fast inference speed.

Predicting the effects of protein mutations is crucial for analyzing protein functions and understanding genetic diseases. However, existing models struggle to effectively extract mutation-related local structure motifs from protein databases, which hinders their predictive accuracy and robustness. To tackle this problem, we design a novel retrieval-augmented framework for incorporating similar structure information in known protein structures. We create a vector database consisting of local structure motif embeddings from a pre-trained protein structure encoder, which allows for efficient retrieval of similar local structure motifs during mutation effect prediction. Our findings demonstrate that leveraging this method results in the SOTA performance across multiple protein mutation prediction datasets, and offers a scalable solution for studying mutation effects.

Recently, a wide range of memory-efficient LLM training algorithms have gained substantial popularity. These methods leverage the low-rank structure of gradients to project optimizer states into a subspace using projection matrix found by singular value decomposition (SVD). However, convergence of these algorithms is highly dependent on the update rules of their projection matrix. In this work, we provide the \emph{first} convergence guarantee for arbitrary update rules of projection matrix. This guarantee is generally applicable to optimizers that can be analyzed with Hamiltonian Descent, including most common ones, such as LION, Adam. Inspired by our theoretical understanding, we propose Online Subspace Descent, a new family of subspace descent optimizer without SVD. Instead of updating projection matrix with eigenvectors, Online Subspace Descent updates projection matrix wtih online PCA. Online Subspace Descent is flexible and introduces only minimum overhead to training. We demonstrate that, for the task of pretraining LLaMA models ranging from 60M to 1B parameters on the C4 dataset, Online Subspace Descent achieves lower perplexity than state-of-the-art low-rank training methods across different settings and narrows the gap with full-rank baselines.

The Lion optimizer has been a promising competitor with the AdamW for training large AI models, with advantages in memory, computation, and sample efficiency. In this paper, we introduce Distributed Lion, an innovative adaptation of Lion for distributed training environments. Leveraging the sign operator in Lion, our Distributed Lion only requires to communicate binary or lower-precision vectors between workers to the center server, significantly reducing the communication cost. Our theoretical analysis confirms Distributed Lion's convergence properties. Empirical results demonstrate its robustness across a range of tasks, worker counts, and batch sizes, on both vision and language problems. Notably, Distributed Lion attains comparable performance to standard Lion or AdamW optimizers applied on aggregated gradients, but with significantly reduced communication bandwidth. This feature is particularly advantageous for training large models. In addition, we also demonstrate that \mavolion{} presents a more favorable performance-bandwidth balance compared to existing efficient distributed methods such as deep gradient compression and ternary gradients.

We present Piecewise Rectified Flow (PeRFlow), a flow-based method for accelerating diffusion models. PeRFlow divides the sampling process of generative flows into several time windows and straightens the trajectories in each interval via the reflow operation, thereby approaching piecewise linear flows. PeRFlow achieves superior performance in a few-step generation. Moreover, through dedicated parameterizations, the PeRFlow models inherit knowledge from the pretrained diffusion models. Thus, the training converges fast and the obtained models show advantageous transfer ability, serving as universal plug-and-play accelerators that are compatible with various workflows based on the pre-trained diffusion models.

Goal-conditioned reinforcement learning (GCRL) has a wide range of potential real-world applications, including manipulation and navigation problems in robotics. Especially in such robotics tasks, sample efficiency is of the utmost importance for GCRL since, by default, the agent is only rewarded when it reaches its goal. While several methods have been proposed to improve the sample efficiency of GCRL, one relatively under-studied approach is the design of neural architectures to support sample efficiency. In this work, we introduce a novel neural architecture for GCRL that achieves significantly better sample efficiency than the commonly-used monolithic network architecture. The key insight is that the optimal action-value function must satisfy the triangle inequality in a specific sense. Furthermore, we introduce the metric residual network (MRN) that deliberately decomposes the action-value function into the negated summation of a metric plus a residual asymmetric component. MRN provably approximates any optimal action-value function, thus making it a fitting neural architecture for GCRL. We conduct comprehensive experiments across 12 standard benchmark environments in GCRL. The empirical results demonstrate that MRN uniformly outperforms other state-of-the-art GCRL neural architectures in terms of sample efficiency. The code is available at https://github.com/Cranial-XIX/metric-residual-network.

Generative modeling with ordinary differential equations (ODEs) has achieved fantastic results on a variety of applications. Yet, few works have focused on controlling the generated content of a pre-trained ODE-based generative model. In this paper, we propose to optimize the output of ODE models according to a guidance function to achieve controllable generation. We point out that, the gradients can be efficiently back-propagated from the output to any intermediate time steps on the ODE trajectory, by decomposing the back-propagation and computing vectorJacobian products. To further accelerate the computation of the back-propagation, we propose to use a non-uniform discretization to approximate the ODE trajectory, where we measure how straight the trajectory is and gather the straight parts into one discretization step. This allows us to save ∼ 90% of the back-propagation time with ignorable error. Our framework, named FlowGrad, outperforms the state-of-the-art baselines on text-guided image manipulation. Moreover, FlowGrad enables us to find global semantic directions in frozen ODE-based generative models that can be used to manipulate new images without extra optimization.

Diffusion models have emerged as a powerful tool for point cloud generation. A key component that drives the impressive performance for generating high-quality samples from noise is iteratively denoise for thousands of steps. While beneficial, the complexity of learning steps has limited its applications to many 3D real-world. To address this limitation, we propose Point Straight Flow (PSF), a model that exhibits impressive performance using one step. Our idea is based on the reformulation of the standard diffusion model, which optimizes the curvy learning trajectory into a straight path. Further, we develop a distillation strategy to shorten the straight path into one step without a performance loss, enabling applications to 3D real-world with latency constraints. We perform evaluations on multiple 3D tasks and find that our PSF performs comparably to the standard diffusion model, outperforming other efficient 3D point cloud generation methods. On real-world applications such as point cloud completion and training-free text-guided generation in a low-latency setup, PSF performs favorably.

Balancing efficiency and accuracy is a long-standing problem for deploying deep learning models. The trade-off is even more important for real-time safety-critical systems like autonomous vehicles. In this paper, we propose an effective approach for accelerating transformer-based 3D object detectors by dynamically halting tokens at different layers depending on their contribution to the detection task. Although halting a token is a non-differentiable operation, our method allows for differentiable end-to-end learning by leveraging an equivalent differentiable forward-pass. Furthermore, our framework allows halted tokens to be reused to inform the model’s predictions through a straightforward token recycling mechanism. Our method significantly improves the Pareto frontier of efficiency versus accuracy when compared with the existing approaches. By halting tokens and increasing model capacity, we are able to improve the baseline model’s performance without increasing the model’s latency on the Waymo Open Dataset.

Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no corresponding bond solution for the temporally generated atoms as their locations are generated without considering potential bonds. We define this problem as the atom-bond inconsistency problem and claim it is the main reason for current approaches to generating unrealistic 3D molecules. To overcome this problem, we propose a new diffusion model called MolDiff which can generate atoms and bonds simultaneously while still maintaining their consistency by explicitly modeling the dependence between their relationships. We evaluated the generation ability of our proposed model and the quality of the generated molecules using criteria related to both geometry and chemical properties. The empirical studies showed that our model outperforms previous approaches, achieving a three-fold improvement in success rate and generating molecules with significantly better quality.

One of the grand enduring goals of AI is to create generalist agents that can learn multiple different tasks from diverse data via multitask learning (MTL). However, in practice, applying gradient descent (GD) on the average loss across all tasks may yield poor multitask performance due to severe under-optimization of certain tasks. Previous approaches that manipulate task gradients for a more balanced loss decrease require storing and computing all task gradients ($\mathcal{O}(k)$ space and time where $k$ is the number of tasks), limiting their use in large-scale scenarios. In this work, we introduce Fast Adaptive Multitask Optimization (FAMO), a dynamic weighting method that decreases task losses in a balanced way using $\mathcal{O}(1)$ space and time. We conduct an extensive set of experiments covering multi-task supervised and reinforcement learning problems. Our results indicate that FAMO achieves comparable or superior performance to state-of-the-art gradient manipulation techniques while offering significant improvements in space and computational efficiency. Code is available at \url{https://github.com/Cranial-XIX/FAMO}.

Lifelong learning offers a promising paradigm of building a generalist agent that learns and adapts over its lifespan. Unlike traditional lifelong learning problems in image and text domains, which primarily involve the transfer of declarative knowledge of entities and concepts, lifelong learning in decision-making (LLDM) also necessitates the transfer of procedural knowledge, such as actions and behaviors. To advance research in LLDM, we introduce LIBERO, a novel benchmark of lifelong learning for robot manipulation. Specifically, LIBERO highlights five key research topics in LLDM: 1) how to efficiently transfer declarative knowledge, procedural knowledge, or the mixture of both; 2) how to design effective policy architectures and 3) effective algorithms for LLDM; 4) the robustness of a lifelong learner with respect to task ordering; and 5) the effect of model pretraining for LLDM. We develop an extendible procedural generation pipeline that can in principle generate infinitely many tasks. For benchmarking purpose, we create four task suites (130 tasks in total) that we use to investigate the above-mentioned research topics. To support sample-efficient learning, we provide high-quality human-teleoperated demonstration data for all tasks. Our extensive experiments present several insightful or even unexpected discoveries: sequential finetuning outperforms existing lifelong learning methods in forward transfer, no single visual encoder architecture excels at all types of knowledge transfer, and naive supervised pretraining can hinder agents' performance in the subsequent LLDM.

Although traditional optimization methods focus on finding a single optimal solution, most objective functions in modern machine learning problems, especially those in deep learning, often have multiple or infinite number of optimal points. Therefore, it is useful to consider the problem of finding a set of diverse points in the optimum set of an objective function. In this work, we frame this problem as a bi-level optimization problem of maximizing a diversity score inside the optimum set of the main loss function, and solve it with a simple population gradient descent framework that iteratively updates the points to maximize the diversity score in a fashion that does not hurt the optimization of the main loss. We demonstrate that our method can efficiently generate diverse solutions on multiple applications, e.g. text-to-image generation, text-to-mesh generation, molecular conformation generation and ensemble neural network training.

Bootstrap is a principled and powerful frequentist statistical tool for uncertainty quantification. Unfortunately, standard bootstrap methods are computationally intensive due to the need of drawing a large i.i.d. bootstrap sample to approximate the ideal bootstrap distribution; this largely hinders their application in large-scale machine learning, especially deep learning problems. In this work, we propose an efficient method to explicitly optimize a small set of high quality “centroid” points to better approximate the ideal bootstrap distribution. We achieve this by minimizing a simple objective function that is asymptotically equivalent to the Wasserstein distance to the ideal bootstrap distribution. This allows us to provide an accurate estimation of uncertainty with a small number of bootstrap centroids, outperforming the naive i.i.d. sampling approach. Empirically, we show that our method can boost the performance of bootstrap in a variety of applications.

We propose discrete Langevin proposal (DLP), a simple and scalable gradient-based proposal for sampling complex high-dimensional discrete distributions. In contrast to Gibbs sampling-based methods, DLP is able to update all coordinates in parallel in a single step and the magnitude of changes is controlled by a stepsize. This allows a cheap and efficient exploration in the space of high-dimensional and strongly correlated variables. We prove the efficiency of DLP by showing that the asymptotic bias of its stationary distribution is zero for log-quadratic distributions, and is small for distributions that are close to being log-quadratic. With DLP, we develop several variants of sampling algorithms, including unadjusted, Metropolis-adjusted, stochastic and preconditioned versions. DLP outperforms many popular alternatives on a wide variety of tasks, including Ising models, restricted Boltzmann machines, deep energy-based models, binary neural networks and language generation.

Bilevel optimization (BO) is useful for solving a variety of important machine learning problems including but not limited to hyperparameter optimization, meta-learning, continual learning, and reinforcement learning.Conventional BO methods need to differentiate through the low-level optimization process with implicit differentiation, which requires expensive calculations related to the Hessian matrix. There has been a recent quest for first-order methods for BO, but the methods proposed to date tend to be complicated and impractical for large-scale deep learning applications. In this work, we propose a simple first-order BO algorithm that depends only on first-order gradient information, requires no implicit differentiation, and is practical and efficient for large-scale non-convex functions in deep learning. We provide non-asymptotic convergence analysis of the proposed method to stationary points for non-convex objectives and present empirical results that show its superior practical performance.

AI-based molecule generation provides a promising approach to a large area of biomedical sciences and engineering, such as antibody design, hydrolase engineering, or vaccine development. Because the molecules are governed by physical laws, a key challenge is to incorporate prior information into the training procedure to generate high-quality and realistic molecules. We propose a simple and novel approach to steer the training of diffusion-based generative models with physical and statistics prior information. This is achieved by constructing physically informed diffusion bridges, stochastic processes that guarantee to yield a given observation at the fixed terminal time. We develop a Lyapunov function based method to construct and determine bridges, and propose a number of proposals of informative prior bridges for both high-quality molecule generation and uniformity-promoted 3D point cloud generation. With comprehensive experiments, we show that our method provides a powerful approach to the 3D generation task, yielding molecule structures with better quality and stability scores and more uniformly distributed point clouds of high qualities.

We propose a family of First Hitting Diffusion Models (FHDM), deep generative models that generate data with a diffusion process that terminates at a random first hitting time. This yields an extension of the standard fixed-time diffusion models that terminate at a pre-specified deterministic time. Although standard diffusion models are designed for continuous unconstrained data, FHDM is naturally designed to learn distributions on continuous as well as a range of discrete and structure domains. Moreover, FHDM enables instance-dependent terminate time and accelerates the diffusion process to sample higher quality data with fewer diffusion steps. Technically, we train FHDM by maximum likelihood estimation on diffusion trajectories augmented from observed data with conditional first hitting processes (i.e., bridge) derived based on Doob's $h$-transform, deviating from the commonly used time-reversal mechanism. We apply FHDM to generate data in various domains such as point cloud (general continuous distribution), climate and geographical events on earth (continuous distribution on the sphere), unweighted graphs (distribution of binary matrices), and segmentation maps of 2D images (high-dimensional categorical distribution). We observe considerable improvement compared with the state-of-the-art approaches in both quality and speed.

Sampling methods, as important inference and learning techniques, are typically designed for unconstrained domains. However, constraints are ubiquitous in machine learning problems, such as those on safety, fairness, robustness, and many other properties that must be satisfied to apply sampling results in real-life applications. Enforcing these constraints often leads to implicitly-defined manifolds, making efficient sampling with constraints very challenging. In this paper, we propose a new variational framework with a designed orthogonal-space gradient flow (O-Gradient) for sampling on a manifold $\mathcal{G}_0$ defined by general equality constraints. O-Gradient decomposes the gradient into two parts: one decreases the distance to $\mathcal{G}_0$ and the other decreases the KL divergence in the orthogonal space. While most existing manifold sampling methods require initialization on $\mathcal{G}_0$, O-Gradient does not require such prior knowledge. We prove that O-Gradient converges to the target constrained distribution with rate $\widetilde{O}(1/\text{the number of iterations})$ under mild conditions. Our proof relies on a new Stein characterization of conditional measure which could be of independent interest. We implement O-Gradient through both Langevin dynamics and Stein variational gradient descent and demonstrate its effectiveness in various experiments, including Bayesian deep neural networks.

Many modern machine learning applications, such as multi-task learning, require finding optimal model parameters to trade-off multiple objective functions that may conflict with each other. The notion of the Pareto set allows us to focus on the set of (often infinite number of) models that cannot be strictly improved. But it does not provide an actionable procedure for picking one or a few special models to return to practical users. In this paper, we consider optimization in Pareto set (OPT-in-Pareto), the problem of finding Pareto models that optimize an extra reference criterion function within the Pareto set. This function can either encode a specific preference from the users, or represent a generic diversity measure for obtaining a set of diversified Pareto models that are representative of the whole Pareto set. Unfortunately, despite being a highly useful framework, efficient algorithms for OPT-in-Pareto have been largely missing, especially for large-scale, non-convex, and non-linear objectives in deep learning. A naive approach is to apply Riemannian manifold gradient descent on the Pareto set, which yields a high computational cost due to the need for eigen-calculation of Hessian matrices. We propose a first-order algorithm that approximately solves OPT-in-Pareto using only gradient information, with both high practical efficiency and theoretically guaranteed convergence property. Empirically, we demonstrate that our method works efficiently for a variety of challenging multi-task-related problems.

One of the key challenges of learning an online recommendation model is the temporal domain shift, which causes the mismatch between the training and testing data distribution and hence domain generalization error. To overcome, we propose to learn a meta future gradient generator that forecasts the gradient information of the future data distribution for training so that the recommendation model can be trained as if we were able to look ahead at the future of its deployment. Compared with Batch Update, a widely used paradigm, our theory suggests that the proposed algorithm achieves smaller temporal domain generalization error measured by a gradient variation term in a local regret. We demonstrate the empirical advantage by comparing with various representative baselines.

The high demand for ubiquitous availability of reliable parking spaces in cities faces challenges on timely information sharing and low-cost infrastructure deployment. In this paper, we propose a mobile crowdsensing system, namely ParkHop, to aggregate on-street and roadside parking space information through sensorless sensing, and disseminate this information to urban drivers in a resilient manner. ParkHop targets special social groups that have stable work routines to serve as crowd workers. We propose a crowdsensing algorithm employing a joint estimator to process crowdsensed data, and evaluate the reliability of crowd workers based on the veracity of their answers to a series of control questions. In addition, the specific worker selection method to speed up the crowdsensing process and incentive scheme to achieve fair reward distribution have been carefully designed in ParkHop. Our system disseminates the availability of parking spaces and their up-to-date price information to drivers with on-demand needs via a publish-subscribe messaging pattern. The efficacy of ParkHop for aggregation and dissemination of parking space information has been evaluated in both real-world tests and simulations. Our results show the system is robust and agile enough to cope with different crowdsensing scenarios.

We consider the post-training quantization problem, which discretizes the weights of pre-trained deep neural networks without re-training the model. We propose multipoint quantization, a quantization method that approximates a full-precision weight vector using a linear combination of multiple vectors of low-bit numbers; this is in contrast to typical quantization methods that approximate each weight using a single low precision number. Computationally, we construct the multipoint quantization with an efficient greedy selection procedure, and adaptively decides the number of low precision points on each quantized weight vector based on the error of its output. This allows us to achieve higher precision levels for important weights that greatly influence the outputs, yielding an ``effect of mixed precision'' but without physical mixed precision implementations (which requires specialized hardware accelerators). Empirically, our method can be implemented by common operands, bringing almost no memory and computation overhead. We show that our method outperforms a range of state-of-the-art methods on ImageNet classification and it can be generalized to more challenging tasks like PASCAL VOC object detection.

We propose MaxUp, a simple and effective technique for improving the generalization performance of machine learning models, especially deep neural networks. The idea is to generate a set of augmented data with some random perturbations or transforms, and minimize the maximum, or worst case loss over the augmented data. By doing so, we implicitly introduce a smoothness or robustness regu-larization against the random perturbations, and hence improve the generation performance. For example, in the case of Gaussian perturbation, MaxUp is asymptotically equivalent to using the gradient norm of the loss as a penalty to encourage smoothness. We test MaxUp on a range of tasks, including image classification, 3D point cloud classification, and adversarial certification, on which MaxUp consistently outperforms the baseline methods, without introducing substantial computational overhead. In particular, we improve ImageNet classification from the top-1 accuracy 85.5% without extra data to 85.8%.

Semi-supervised learning (SSL) is a key approach toward more data-efficient machine learning by jointly leverage both labeled and unlabeled data. We propose AlphaMatch, an efficient SSL method that leverages data augmentations, by efficiently enforcing the label consistency between the data points and the augmented data derived from them. Our key technical contribution lies on: 1) using alpha-divergence to prioritize the regularization on data with high confidence, achieving similar effect as FixMatch [32] but in a more flexible fashion, and 2) proposing an optimization-based, EM-like algorithm to enforce the consistency, which enjoys better convergence than iterative regularization procedures used in recent SSL methods such as FixMatch, UDA, and MixMatch. AlphaMatch is simple and easy to implement, and consistently outperforms prior arts on standard benchmarks, e.g. CIFAR-10, SVHN, CIFAR-100, STL-10. Specifically, we achieve 91.3% test accuracy on CIFAR-10 with just 4 labelled data per class, substantially improving over the previously best 88.7% accuracy achieved by FixMatch.

Data augmentation (DA) is an essential technique for training state-of-the-art deep learning systems. In this paper, we empirically show that the standard data augmentation methods may introduce distribution shift and consequently hurt the performance on unaugmented data during inference. To alleviate this issue, we propose a simple yet effective approach, dubbed KeepAugment, to increase the fidelity of augmented images. The idea is to use the saliency map to detect important regions on the original images and preserve these informative regions during augmentation. This information-preserving strategy allows us to generate more faithful training examples. Empirically, we demonstrate that our method significantly improves upon a number of prior art data augmentation schemes, e.g. AutoAugment, Cutout, random erasing, achieving promising results on image classification, semi-supervised image classification, multi-view multi-camera tracking and object detection.

In real-world multi-agent systems, agents with different capabilities may join or leave without altering the team’s overarching goals. Coordinating teams with such dynamic composition is challenging: the optimal team strategy varies with the composition. We propose COPA, a coach-player framework to tackle this problem. We assume the coach has a global view of the environment and coordinates the players, who only have partial views, by distributing individual strategies. Specifically, we 1) adopt the attention mechanism for both the coach and the players; 2) propose a variational objective to regularize learning; and 3) design an adaptive communication method to let the coach decide when to communicate with the players. We validate our methods on a resource collection task, a rescue game, and the StarCraft micromanagement tasks. We demonstrate zero-shot generalization to new team compositions. Our method achieves comparable or better performance than the setting where all players have a full view of the environment. Moreover, we see that the performance remains high even when the coach communicates as little as 13% of the time using the adaptive communication strategy.

Weight-sharing neural architecture search (NAS) is an effective technique for automating efficient neural architecture design. Weight-sharing NAS builds a supernet that assembles all the architectures as its sub-networks and jointly trains the supernet with the sub-networks. The success of weight-sharing NAS heavily relies on distilling the knowledge of the supernet to the sub-networks. However, we find that the widely used distillation divergence, i.e., KL divergence, may lead to student sub-networks that over-estimate or under-estimate the uncertainty of the teacher supernet, leading to inferior performance of the sub-networks. In this work, we propose to improve the supernet training with a more generalized alpha-divergence. By adaptively selecting the alpha-divergence, we simultaneously prevent the over-estimation or under-estimation of the uncertainty of the teacher model. We apply the proposed alpha-divergence based supernets training to both slimmable neural networks and weight-sharing NAS, and demonstrate significant improvements. Specifically, our discovered model family, AlphaNet, outperforms prior-art models on a wide range of FLOPs regimes, including BigNAS, Once-for-All networks, and AttentiveNAS. We achieve ImageNet top-1 accuracy of 80.0% with only 444M FLOPs. Our code and pretrained models are available at https://github.com/facebookresearch/AlphaNet.

Many machine learning tasks have to make a trade-off between two loss functions, typically the main data-fitness loss and an auxiliary loss. The most widely used approach is to optimize the linear combination of the objectives, which, however, requires manual tuning of the combination coefficient and is theoretically unsuitable for non-convex functions. In this work, we consider constrained optimization as a more principled approach for trading off two losses, with a special emphasis on lexicographic optimization, a degenerated limit of constrained optimization which optimizes a secondary loss inside the optimal set of the main loss. We propose a dynamic barrier gradient descent algorithm which provides a unified solution of both constrained and lexicographic optimization. We establish the convergence of the method for general non-convex functions.

We propose a general method to construct centroid approximation for the distribution of maximum points of a random function (a.k.a. argmax distribution), which finds broad applications in machine learning. Our method optimizes a set of centroid points to compactly approximate the argmax distribution with a simple objective function, without explicitly drawing exact samples from the argmax distribution. Theoretically, the argmax centroid method can be shown to minimize a surrogate of Wasserstein distance between the ground-truth argmax distribution and the centroid approximation under proper conditions. We demonstrate the applicability and effectiveness of our method on a variety of real-world multi-task learning applications, including few-shot image classification, personalized dialogue systems and multi-target domain adaptation.

The goal of multi-task learning is to enable more efficient learning than single task learning by sharing model structures for a diverse set of tasks. A standard multi-task learning objective is to minimize the average loss across all tasks. While straightforward, using this objective often results in much worse final performance for each task than learning them independently. A major challenge in optimizing a multi-task model is the conflicting gradients, where gradients of different task objectives are not well aligned so that following the average gradient direction can be detrimental to specific tasks' performance. Previous work has proposed several heuristics to manipulate the task gradients for mitigating this problem. But most of them lack convergence guarantee and/or could converge to any Pareto-stationary point.In this paper, we introduce Conflict-Averse Gradient descent (CAGrad) which minimizes the average loss function, while leveraging the worst local improvement of individual tasks to regularize the algorithm trajectory. CAGrad balances the objectives automatically and still provably converges to a minimum over the average loss. It includes the regular gradient descent (GD) and the multiple gradient descent algorithm (MGDA) in the multi-objective optimization (MOO) literature as special cases. On a series of challenging multi-task supervised learning and reinforcement learning tasks, CAGrad achieves improved performance over prior state-of-the-art multi-objective gradient manipulation methods.

Finding diverse and representative Pareto solutions from the Pareto front is a key challenge in multi-objective optimization (MOO). In this work, we propose a novel gradient-based algorithm for profiling Pareto front by using Stein variational gradient descent (SVGD). We also provide a counterpart of our method based on Langevin dynamics. Our methods iteratively update a set of points in a parallel fashion to push them towards the Pareto front using multiple gradient descent, while encouraging the diversity between the particles by using the repulsive force mechanism in SVGD, or diffusion noise in Langevin dynamics. Compared with existing gradient-based methods that require predefined preference functions, our method can work efficiently in high dimensional problems, and can obtain more diverse solutions evenly distributed in the Pareto front. Moreover, our methods are theoretically guaranteed to converge to the Pareto front. We demonstrate the effectiveness of our method, especially the SVGD algorithm, through extensive experiments, showing its superiority over existing gradient-based algorithms.

Sampling-based inference and learning techniques, especially Bayesian inference, provide an essential approach to handling uncertainty in machine learning (ML). As these techniques are increasingly used in daily life, it becomes essential to safeguard the ML systems with various trustworthy-related constraints, such as fairness, safety, interpretability. Mathematically, enforcing these constraints in probabilistic inference can be cast into sampling from intractable distributions subject to general nonlinear constraints, for which practical efficient algorithms are still largely missing. In this work, we propose a family of constrained sampling algorithms which generalize Langevin Dynamics (LD) and Stein Variational Gradient Descent (SVGD) to incorporate a moment constraint specified by a general nonlinear function. By exploiting the gradient flow structure of LD and SVGD, we derive two types of algorithms for handling constraints, including a primal-dual gradient approach and the constraint controlled gradient descent approach. We investigate the continuous-time mean-field limit of these algorithms and show that they have O(1/t) convergence under mild conditions. Moreover, the LD variant converges linearly assuming that a log Sobolev like inequality holds. Various numerical experiments are conducted to demonstrate the efficiency of our algorithms in trustworthy settings.

In practice, deep neural networks have been found to be vulnerable to various types of noise, such as adversarial examples and corruption. Various adversarial defense methods have accordingly been developed to improve adversarial robustness for deep models. However, simply training on data mixed with adversarial examples, most of these models still fail to defend against the generalized types of noise. Motivated by the fact that hidden layers play a highly important role in maintaining a robust model, this paper proposes a simple yet powerful training algorithm, named Adversarial Noise Propagation (ANP), which injects noise into the hidden layers in a layer-wise manner. ANP can be implemented efficiently by exploiting the nature of the backward-forward training style. Through thorough investigations, we determine that different hidden layers make different contributions to model robustness and clean accuracy, while shallow layers are comparatively more critical than deep layers. Moreover, our framework can be easily combined with other adversarial training methods to further improve model robustness by exploiting the potential of hidden layers. Extensive experiments on MNIST, CIFAR-10, CIFAR-10-C, CIFAR-10-P, and ImageNet demonstrate that ANP enables the strong robustness for deep models against both adversarial and corrupted ones, and also significantly outperforms various adversarial defense methods.

State-of-the-art NLP models can often be fooled by human-unaware transformations such as synonymous word substitution.For security reasons, it is of critical importance to develop models with certified robustness that can provably guarantee that the prediction is can not be altered by any possible synonymous word substitution.In this work, we propose a certified robust method based on a new randomized smoothing technique, which constructs a stochastic ensemble by applying random word substitutions on the input sentences, and leverage the statistical properties of the ensemble to provably certify the robustness.Our method is simple and structure-free in that it only requires the black-box queries of the model outputs, and hence can be applied to any pre-trained models (such as BERT) and any types of models (world-level or subwordlevel).Our method significantly outperforms recent state-of-the-art methods for certified robustness on both IMDB and Amazon text classification tasks.To the best of our knowledge, we are the first work to achieve certified robustness on large systems such as BERT with practically meaningful certified accuracy.

Gradient-based approximate inference methods, such as Stein variational gradient descent (SVGD) \cite{liu2016stein}, provide simple and general-purpose inference engines for differentiable continuous distributions. However, existing forms of SVGD can not be directly applied to discrete distributions. In this work, we fill this gap by proposing a simple general-purpose framework that transforms discrete distributions to equivalent piecewise continuous distribution, on which we apply gradient-free Stein variational gradient descent to perform efficient approximate inference. Our empirical results show that our method outperforms traditional algorithms such as Gibbs sampling and discontinuous Hamiltonian Monte Carlo on various challenging benchmarks of discrete graphical models. We demonstrate that our method provides a promising tool for learning ensembles of binarized neural network (BNN), outperforming other widely used ensemble methods on learning binarized AlexNet on CIFAR-10. In addition, such transform can be straightforwardly employed in gradient-free kernelized Stein discrepancy to perform goodness-of-fit (GOF) test on discrete distributions. Our proposed method outperforms existing GOF test methods for intractable discrete distributions.

We consider off-policy evaluation (OPE), which evaluates the performance of a new policy from observed data collected from previous experiments, without requiring the execution of the new policy. This finds important applications in areas with high execution cost or safety concerns, such as medical diagnosis, recommendation systems and robotics. In practice, due to the limited information from off-policy data, it is highly desirable to construct rigorous confidence intervals, not just point estimation, for the policy performance. In this work, we propose a new variational framework which reduces the problem of calculating tight confidence bounds in OPE into an optimization problem on a feasible set that catches the true state-action value function with high probability. The feasible set is constructed by leveraging statistical properties of a recently proposed kernel Bellman loss (Feng et al., 2019). We design an efficient computational approach for calculating our bounds, and extend it to perform post-hoc diagnosis and correction for existing estimators. Empirical results show that our method yields tight confidence intervals in different settings.

Deep generative modeling has achieved many successes for continuous data generation, such as producing realistic images and controlling their properties (e.g., styles). However, the development of generative modeling techniques for optimizing discrete data, such as sequences or strings, still lags behind largely due to the challenges in modeling complex and long-range constraints, including both syntax and semantics, in discrete structures. In this paper, we formulate the sequence optimization task as a chance-constrained optimization problem. The key idea is to enforce a high probability of generating valid sequences and also optimize the property of interest. We propose a novel minimax algorithm to simultaneously tighten a bound of the valid chance and optimize the expected property. Extensive experimental results in three domains demonstrate the superiority of our approach over the existing sequence optimization methods.

Recent empirical works show that large deep neural networks are often highly redundant and one can find much smaller subnetworks without a significant drop of accuracy. However, most existing methods of network pruning are empirical and heuristic, leaving it open whether good subnetworks provably exist, how to find them efficiently, and if network pruning can be provably better than direct training using gradient descent. We answer these problems positively by proposing a simple greedy selection approach for finding good subnetworks, which starts from an empty network and greedily adds important neurons from the large network. This differs from the existing methods based on backward elimination, which remove redundant neurons from the large network. Theoretically, applying the greedy selection strategy on sufficiently large {pre-trained} networks guarantees to find small subnetworks with lower loss than networks directly trained with gradient descent. Our results also apply to pruning randomly weighted networks. Practically, we improve prior arts of network pruning on learning compact neural architectures on ImageNet, including ResNet, MobilenetV2/V3, and ProxylessNet. Our theory and empirical results on MobileNet suggest that we should fine-tune the pruned subnetworks to leverage the information from the large model, instead of re-training from new random initialization as suggested in \citet{liu2018rethinking}.

For deploying a deep learning model into production, it needs to be both accurate and compact to meet the latency and memory constraints. This usually results in a network that is deep (to ensure performance) and yet thin (to improve computational efficiency). In this paper, we propose an efficient method to train a deep thin network with a theoretic guarantee. Our method is motivated by model compression. It consists of three stages. First, we sufficiently widen the deep thin network and train it until convergence. Then, we use this well-trained deep wide network to warm up (or initialize) the original deep thin network. This is achieved by layerwise imitation, that is, forcing the thin network to mimic the intermediate outputs of the wide network from layer to layer. Finally, we further fine tune this already well-initialized deep thin network. The theoretical guarantee is established by using the neural mean field analysis. It demonstrates the advantage of our layerwise imitation approach over backpropagation. We also conduct large-scale empirical experiments to validate the proposed method. By training with our method, ResNet50 can outperform ResNet101, and BERT base can be comparable with BERT large, when ResNet101 and BERT large are trained under the standard training procedures as in the literature.

Learning monotonic models with respect to a subset of the inputs is a desirable feature to effectively address the fairness, interpretability, and generalization issues in practice. Existing methods for learning monotonic neural networks either require specifically designed model structures to ensure monotonicity, which can be too restrictive/complicated, or enforce monotonicity by adjusting the learning process, which cannot provably guarantee the learned model is monotonic on selected features. In this work, we propose to certify the monotonicity of the general piece-wise linear neural networks by solving a mixed integer linear programming problem. This provides a new general approach for learning monotonic neural networks with arbitrary model structures. Our method allows us to train neural networks with heuristic monotonicity regularizations, and we can gradually increase the regularization magnitude until the learned network is certified monotonic. Compared to prior work, our method does not require human-designed constraints on the weight space and also yields more accurate approximation. Empirical studies on various datasets demonstrate the efficiency of our approach over the state-of-the-art methods, such as Deep Lattice Networks

Off-policy evaluation provides an essential tool for evaluating the effects of different policies or treatments using only observed data. When applied to high-stakes scenarios such as medical diagnosis or financial decision-making, it is essential to provide provably correct upper and lower bounds of the expected reward, not just a classical single point estimate, to the end-users, as executing a poor policy can be very costly. In this work, we propose a provably correct method for obtaining interval bounds for off-policy evaluation in a general continuous setting. The idea is to search for the maximum and minimum values of the expected reward among all the Lipschitz Q-functions that are consistent with the observations, which amounts to solving a constrained optimization problem on a Lipschitz function space. We go on to introduce a Lipschitz value iteration method to monotonically tighten the interval, which is simple yet efficient and provably convergent. We demonstrate the practical efficiency of our method on a range of benchmarks.

Normalization methods such as batch, weight, instance, and layer normalization are commonly used in modern machine learning. Here, we study the weight normalization (WN) method \cite{salimans2016weight} and a variant called reparametrized projected gradient descent (rPGD) for overparametrized least squares regression and some more general loss functions. WN and rPGD reparametrize the weights with a scale $g$ and a unit vector such that the objective function becomes \emph{non-convex}. We show that this non-convex formulation has beneficial regularization effects compared to gradient descent on the original objective. These methods adaptively regularize the weights and \emph{converge linearly} close to the minimum $\ell_2$ norm solution even for initializations far from zero. For certain two-phase variants, they can converge to the min norm solution. This is different from the behavior of gradient descent, which only converges to the min norm solution when started at zero, and thus more sensitive to initialization.

We propose firefly neural architecture descent, a general framework for progressively and dynamically growing neural networks to jointly optimize the networks' parameters and architectures. Our method works in a steepest descent fashion, which iteratively finds the best network within a functional neighborhood of the original network that includes a diverse set of candidate network structures. By using Taylor approximation, the optimal network structure in the neighborhood can be found with a greedy selection procedure. We show that firefly descent can flexibly grow networks both wider and deeper, and can be applied to learn accurate but resource-efficient neural architectures that avoid catastrophic forgetting in continual learning. Empirically, firefly descent achieves promising results on both neural architecture search and continual learning. In particular, on a challenging continual image classification task, it learns networks that are smaller in size but have higher average accuracy than those learned by the state-of-the-art methods.

We propose a new Stein self-repulsive dynamics for obtaining diversified samples from intractable un-normalized distributions. Our idea is to introduce Stein variational gradient as a repulsive force to push the samples of Langevin dynamics away from the past trajectories. This simple idea allows us to significantly decrease the auto-correlation in Langevin dynamics and hence increase the effective sample size. Importantly, as we establish in our theoretical analysis, the asymptotic stationary distribution remains correct even with the addition of the repulsive force, thanks to the special properties of the Stein variational gradient. We perform extensive empirical studies of our new algorithm, showing that our method yields much higher sample efficiency and better uncertainty estimation than vanilla Langevin dynamics.

Despite the great success of deep learning, recent works show that large deep neural networks are often highly redundant and can be significantly reduced in size. However, the theoretical question of how much we can prune a neural network given a specified tolerance of accuracy drop is still open. This paper provides one answer to this question by proposing a greedy optimization based pruning method. The proposed method has the guarantee that the discrepancy between the pruned network and the original network decays with exponentially fast rate w.r.t. the size of the pruned network, under weak assumptions that apply for most practical settings. Empirically, our method improves prior arts on pruning various network architectures including ResNet, MobilenetV2/V3 on ImageNet.

Randomized classifiers have been shown to provide a promising approach for achieving certified robustness against adversarial attacks in deep learning. However, most existing methods only leverage Gaussian smoothing noise and only work for $\ell_2$ perturbation. We propose a general framework of adversarial certification with non-Gaussian noise and for more general types of attacks, from a unified \functional optimization perspective. Our new framework allows us to identify a key trade-off between accuracy and robustness via designing smoothing distributions, helping to design new families of non-Gaussian smoothing distributions that work more efficiently for different $\ell_p$ settings, including $\ell_1$, $\ell_2$ and $\ell_\infty$ attacks. Our proposed methods achieve better certification results than previous works and provide a new perspective on randomized smoothing certification.

In many parts of the world, passengers traveling on underground metro systems do not enjoy uninterrupted Internet connectivity. This results in passenger frustration since during such trips the access of online social media services is a highly popular activity. Being the world's oldest underground metro system, London's underground is a typical transportation environment, where the Internet connectivity is often not available during journeys which predominantly take place underground along sub-surface and deep-level track lines. To alleviate the absence of continuous connectivity, we designed DeepOpp, a context-aware mobile system that facilitates offline access to online social media content. The DeepOpp operates efficiently due to its opportunistic approach: it executes content prefetching and caching operations when adequate urban 3G or WiFi signal is detected. The functionality of DeepOpp includes the crowdsourcing of measurements of signal characteristics (strength, bandwidth availability, and latency) which are subsequently used in predicting mobile network signal coverage and initiating data prefetching operations. During data prefetching, an optimization scheme selectively specifies the social media content to be cached based on current network conditions and device storage availability. We implemented DeepOpp as an Android application which we trialled during real trips on the London underground. Our evaluations show that the DeepOpp offers significant reduction when compared with existing approaches in terms of power usage and the volume of data downloaded. Even though we only tested DeepOpp in the London underground metro system, its feature set makes it readily applicable in similar underground metro systems (in cities like New York, Paris, and Shanghai) as well as in situations, where mobile device users suffer from significant connectivity interruptions.

As modern integrated circuits scale up with escalating complexity of layout design patterns, lithography hotspot detection, a key stage of physical verification to ensure layout finishing and design closure, has raised a higher demand on its efficiency and accuracy. Among all the hotspot detection approaches, machine learning distinguishes itself for achieving high accuracy while maintaining low false alarms. However, due to the class imbalance problem, the conventional practice which uses the accuracy and false alarm metrics to evaluate different machine learning models is becoming less effective. In this work, we propose the use of the area under the ROC curve (AUC), which provides a more holistic measure for imbalanced datasets compared with the previous methods. To systematically handle class imbalance, we further propose the surrogate loss functions for direct AUC maximization as a substitute for the conventional cross-entropy loss. Experimental results demonstrate that the new surrogate loss functions are promising to outperform the cross-entropy loss when applied to the state-of-the-art neural network model for hotspot detection.

Large scale deep neural networks (DNNs) have achieved remarkable successes in various artificial intelligence applications. However, high computational complexity and energy costs of DNNs impede their deployment on edge devices with a limited energy budget. Two major approaches have been investigated for learning compact and energy-efficient DNNs. Neural architecture search (NAS) enables the design automation of neural network structures to achieve both high accuracy and energy efficiency. The other one, model quantization, leverages low-precision representation and arithmetic to trade off efficiency against accuracy. Although NAS and quantization are both critical components of the DNN design closure, limited research considered them collaboratively. In this paper, we propose a new methodology to perform end-to-end joint optimization over the neural architecture and quantization space. Our approach searches for the optimal combinations of architectures and precisions (bit-widths) to directly optimize both the prediction accuracy and hardware energy consumption. Our framework improves and automatizes the flow across neural architecture design and hardware deployment. Experimental results demonstrate that our proposed approach achieves better energy efficiency than advanced quantization approaches and efficiency-aware NAS methods on CIFAR-100 and ImageNet. We study different search and quantization policies, and offer insights for both neural architecture and hardware designs.

Batch Bayesian optimization has been shown to be an efficient and successful approach for black-box function optimization, especially when the evaluation of cost function is highly expensive but can be efficiently parallelized. In this paper, we introduce a novel variational framework for batch query optimization, based on the argument that the query batch should be selected to have both high diversity and good worst case performance. This motivates us to introduce a variational objective that combines a quantile-based risk measure (for worst case performance) and entropy regularization (for enforcing diversity). We derive a gradient-based particle-based algorithm for solving our quantile-based variational objective, which generalizes Stein variational gradient descent (SVGD). We evaluate our method on a number of real-world applications and show that it consistently outperforms other recent state-of-the-art batch Bayesian optimization methods. Extensive experimental results indicate that our method achieves better or comparable performance, compared to the existing methods.

Diversification has been shown to be a powerful mechanism for learning robust models in non-convex settings. A notable example is learning mixture models, in which enforcing diversity between the different mixture components allows us to prevent the model collapsing phenomenon and capture more patterns from the observed data. In this work, we present a variational approach for diversity-promoting learning, which leverages the entropy functional as a natural mechanism for enforcing diversity. We develop a simple and efficient functional gradient-based algorithm for optimizing the variational objective function, which provides a significant generalization of Stein variational gradient descent (SVGD). We test our method on various challenging real world problems, including deep embedded clustering and deep anomaly detection. Empirical results show that our method provides an effective mechanism for diversity-promoting learning, achieving substantial improvement over existing methods.

Recently, substantial progress has been made in language modeling by using deep neural networks. However, in practice, large scale neural language models have been shown to be prone to overfitting. In this paper, we present a simple yet highly effective adversarial training mechanism for regularizing neural language models. The idea is to introduce adversarial noise to the output embedding layer while training the models. We show that the optimal adversarial noise yields a simple closed form solution, thus allowing us to develop a simple and time efficient algorithm. Theoretically, we show that our adversarial mechanism effectively encourages the diversity of the embedding vectors, helping to increase the robustness of models. Empirically, we show that our method improves on the single model state-of-the-art results for language modeling on Penn Treebank (PTB) and Wikitext-2, achieving test perplexity scores of 46.01 and 38.65, respectively. When applied to machine translation, our method improves over various transformer-based translation baselines in BLEU scores on the WMT14 English-German and IWSLT14 German-English tasks.

Value function learning plays a central role in many state-of-the-art reinforcement learning algorithms. Many popular algorithms like Q-learning do not optimize any objective function, but are fixed-point iterations of some variants of Bellman operator that are not necessarily a contraction. As a result, they may easily lose convergence guarantees, as can be observed in practice. In this paper, we propose a novel loss function, which can be optimized using standard gradient-based methods with guaranteed convergence. The key advantage is that its gradient can be easily approximated using sampled transitions, avoiding the need for double samples required by prior algorithms like residual gradient. Our approach may be combined with general function classes such as neural networks, using either on- or off-policy data, and is shown to work reliably and effectively in several benchmarks, including classic problems where standard algorithms are known to diverge.

Goal-oriented reinforcement learning has recently been a practical framework for robotic manipulation tasks, in which an agent is required to reach a certain goal defined by a function on the state space. However, the sparsity of such reward definition makes traditional reinforcement learning algorithms very inefficient. Hindsight Experience Replay (HER), a recent advance, has greatly improved sample efficiency and practical applicability for such problems. It exploits previous replays by constructing imaginary goals in a simple heuristic way, acting like an implicit curriculum to alleviate the challenge of sparse reward signal. In this paper, we introduce Hindsight Goal Generation (HGG), a novel algorithmic framework that generates valuable hindsight goals which are easy for an agent to achieve in the short term and are also potential for guiding the agent to reach the actual goal in the long term. We have extensively evaluated our goal generation algorithm on a number of robotic manipulation tasks and demonstrated substantially improvement over the original HER in terms of sample efficiency.

Stein variational gradient descent (SVGD) is a particle-based inference algorithm that leverages gradient information for efficient approximate inference. In this work, we enhance SVGD by leveraging preconditioning matrices, such as the Hessian and Fisher information matrix, to incorporate geometric information into SVGD updates. We achieve this by presenting a generalization of SVGD that replaces the scalar-valued kernels in vanilla SVGD with more general matrix-valued kernels. This yields a significant extension of SVGD, and more importantly, allows us to flexibly incorporate various preconditioning matricesto accelerate the exploration in the probability landscape. Empirical results show that our method outperforms vanilla SVGD and a variety of baseline approaches over a range of real-world Bayesian inference tasks.

Recent works have shown that on sufficiently over-parametrized neural nets, gradient descent with relatively large initialization optimizes a prediction function in the RKHS of the Neural Tangent Kernel (NTK). This analysis leads to global convergence results but does not work when there is a standard $\ell_2$ regularizer, which is useful to have in practice. We show that sample efficiency can indeed depend on the presence of the regularizer: we construct a simple distribution in $d$ dimensions which the optimal regularized neural net learns with $O(d)$ samples but the NTK requires $\Omega(d^2)$ samples to learn. To prove this, we establish two analysis tools: i) for multi-layer feedforward ReLU nets, we show that the global minimizer of a weakly-regularized cross-entropy loss is the max normalized margin solution among all neural nets, which generalizes well; ii) we develop a new technique for proving lower bounds for kernel methods, which relies on showing that the kernel cannot focus on informative features. Motivated by our generalization results, we study whether the regularized global optimum is attainable. We prove that for infinite-width two-layer nets, noisy gradient descent optimizes the regularized neural net loss to a global minimum in polynomial iterations.

We develop a progressive training approach for neural networks which adaptively grows the network structure by splitting existing neurons to multiple off-springs. By leveraging a functional steepest descent idea, we derive a simple criterion for deciding the best subset of neurons to split and a \emph{splitting gradient} for optimally updating the off-springs. Theoretically, our splitting strategy is a second order functional steepest descent for escaping saddle points in an $\Linfty$-Wasserstein metric space, on which the standard parametric gradient descent is a first-order steepest descent. Our method provides a new computationally efficient approach for optimizing neural network structures, especially for learning lightweight neural architectures in resource-constrained settings.

The scarcity of parking spaces in cities leads to a high demand for timely information about their availability. In this paper, we propose a crowdsensed parking system, namely ParkCrowd, to aggregate on-street and roadside parking space information reliably, and to disseminate this information to drivers in a timely manner. Our system not only collects and disseminates basic information, such as parking hours and price, but also provides drivers with information on the real time and future availability of parking spaces based on aggregated crowd knowledge. To improve the reliability of the information being disseminated, we dynamically evaluate the knowledge of crowd workers based on the veracity of their answers to a series of location-dependent point of interest control questions. We propose a logistic regression-based method to evaluate the reliability of crowd knowledge for real-time parking space information. In addition, a joint probabilistic estimator is employed to infer the future availability of parking spaces based on crowdsensed knowledge. Moreover, to incentivise wider participation of crowd workers, a reliability-based incentivisation method is proposed to reward workers according to their reliability and expertise levels. The efficacy of ParkCrowd for aggregation and the dissemination of parking space information has been evaluated in both real-world tests and simulations. Our results show that the ParkCrowd system is able to accurately identify the reliability level of the crowdsensed information, estimate the potential availability of parking spaces with high accuracy, and be successful in encouraging the participation of more reliable crowd workers by offering them higher monetary rewards.

Stein variational gradient decent (SVGD) has been shown to be a powerful approximate inference algorithm for complex distributions. However, the standard SVGD requires calculating the gradient of the target density and cannot be applied when the gradient is unavailable. In this work, we develop a gradient-free variant of SVGD (GF-SVGD), which replaces the true gradient with a surrogate gradient, and corrects the introduced bias by re-weighting the gradients in a proper form. We show that our GF-SVGD can be viewed as the standard SVGD with a special choice of kernel, and hence directly inherits all the theoretical properties of SVGD. We shed insights on the empirical choice of the surrogate gradient and further, propose an annealed GF-SVGD that consistently outperforms a number of recent advanced gradient-free MCMC methods in our empirical studies.

We propose a novel distributed inference algorithm for continuous graphical models, by extending Stein variational gradient descent (SVGD) to leverage the Markov dependency structure of the distribution of interest. Our approach combines SVGD with a set of structured local kernel functions defined on the Markov blanket of each node, which alleviates the curse of high dimensionality and simultaneously yields a distributed algorithm for decentralized inference tasks. We justify our method with theoretical analysis and show that the use of local kernels can be viewed as a new type of localized approximation that matches the target distribution on the conditional distributions of each node over its Markov blanket. Our empirical results show that our method outperforms a variety of baselines including standard MCMC and particle message passing methods.

The performance of off-policy learning, including deep Q-learning and deep deterministic policy gradient (DDPG), critically depends on the choice of the exploration policy. Existing exploration methods are mostly based on adding noise to the on-going actor policy and can only explore local regions close to what the actor policy dictates. In this work, we develop a simple meta-policy gradient algorithm that allows us to adaptively learn the exploration policy in DDPG. Our algorithm allows us to train flexible exploration behaviors that are independent of the actor policy, yielding a global exploration that significantly speeds up the learning process. With an extensive study, we show that our method significantly improves the sample-efficiency of DDPG on a variety of reinforcement learning continuous control tasks.

We propose a new localized inference algorithm for answering marginalization queries in large graphical models with the correlation decay property. Given a query variable and a large graphical model, we define a much smaller model in a local region around the query variable in the target model so that the marginal distribution of the query variable can be accurately approximated. We introduce two approximation error bounds based on the Dobrushin’s comparison theorem and apply our bounds to derive a greedy expansion algorithm that efficiently guides the selection of neighbor nodes for localized inference. We verify our theoretical bounds on various datasets and demonstrate that our localized inference algorithm can provide fast and accurate approximation for large graphical models.

Deep neural networks have been remarkable successful in various AI tasks but often cast high computation and energy cost for energy-constrained applications such as mobile sensing. We address this problem by proposing a novel framework that optimizes the prediction accuracy and energy cost simultaneously, thus enabling effective cost-accuracy trade-off at test time. In our framework, each data instance is pushed into a cascade of deep neural networks with increasing sizes, and a selection module is used to sequentially determine when a sufficiently accurate classifier can be used for this data instance. The cascade of neural networks and the selection module are jointly trained in an end-to-end fashion by the REINFORCE algorithm to optimize a trade-off between the computational cost and the predictive accuracy. Our method is able to simultaneously improve the accuracy and efficiency by learning to assign easy instances to fast yet sufficiently accurate classifiers to save computation and energy cost, while assigning harder instances to deeper and more powerful classifiers to ensure satisfiable accuracy. Moreover, we demonstrate our method's effectiveness with extensive experiments on CIFAR-10/100, ImageNet32x32 and original ImageNet dataset.

We consider the off-policy estimation problem of estimating the expected reward of a target policy using samples collected by a different behavior policy. Importance sampling (IS) has been a key technique to derive (nearly) unbiased estimators, but is known to suffer from an excessively high variance in long-horizon problems. In the extreme case of in infinite-horizon problems, the variance of an IS-based estimator may even be unbounded. In this paper, we propose a new off-policy estimation method that applies IS directly on the stationary state-visitation distributions to avoid the exploding variance issue faced by existing estimators.Our key contribution is a novel approach to estimating the density ratio of two stationary distributions, with trajectories sampled from only the behavior distribution. We develop a mini-max loss function for the estimation problem, and derive a closed-form solution for the case of RKHS. We support our method with both theoretical and empirical analyses.

Stein variational gradient descent (SVGD) is a non-parametric inference algorithm that evolves a set of particles to fit a given distribution of interest. We analyze the non-asymptotic properties of SVGD, showing that there exists a set of functions, which we call the Stein matching set, whose expectations are exactly estimated by any set of particles that satisfies the fixed point equation of SVGD. This set is the image of Stein operator applied on the feature maps of the positive definite kernel used in SVGD. Our results provide a theoretical framework for analyzing the properties of SVGD with different kernels, shedding insight into optimal kernel choice. In particular, we show that SVGD with linear kernels yields exact estimation of means and variances on Gaussian distributions, while random Fourier features enable probabilistic bounds for distributional approximation. Our results offer a refreshing view of the classical inference problem as fitting Stein’s identity or solving the Stein equation, which may motivate more efficient algorithms.

Variational inference with α-divergences has been widely used in modern probabilistic machine learning. Compared to Kullback-Leibler (KL) divergence, a major advantage of using α-divergences (with positive α values) is their mass-covering property. However, estimating and optimizing α-divergences require to use importance sampling, which could have extremely large or infinite variances due to heavy tails of importance weights. In this paper, we propose a new class of tail-adaptive f-divergences that adaptively change the convex function f with the tail of the importance weights, in a way that theoretically guarantee finite moments, while simultaneously achieving mass-covering properties. We test our methods on Bayesian neural networks, as well as deep reinforcement learning in which our method is applied to improve a recent soft actor-critic (SAC) algorithm (Haarnoja et al., 2018). Our results show that our approach yields significant advantages compared with existing methods based on classical KL and α-divergences.

Conditional random fields (CRFs) provide a powerful tool for structured prediction, but cast significant challenges in both the learning and inference steps. Approximation techniques are widely used in both steps, which should be considered jointly to guarantee good performance (a.k.a. “inferning"). Perturb-and-MAP models provide a promising alternative to CRFs, but require global combinatorial optimization and hence they are usable only on specific models. In this work, we present a new Local Perturb-and-MAP (locPMAP) framework that replaces the global optimization with a local optimization by exploiting our observed connection between locPMAP and the pseudolikelihood of the original CRF model. We test our approach on three different vision tasks and show that our method achieves consistently improved performance over other approximate inference techniques optimized to a pseudolikelihood objective. Additionally, we demonstrate that we can integrate our method in the fully convolutional network framework to increase our model’s complexity. Finally, our observed connection between locPMAP and the pseudolikelihood leads to a novel perspective for understanding and using pseudolikelihood.

Importance sampling is widely used in machine learning and statistics, but its power is limited by the restriction of using simple proposals for which the importance weights can be tractably calculated. We address this problem by studying black-box importance sampling methods that calculate importance weights for samples generated from any unknown proposal or black-box mechanism. Our method allows us to use better and richer proposals to solve difficult problems, and (somewhat counter-intuitively) also has the additional benefit of improving the estimation accuracy beyond typical importance sampling. Both theoretical and empirical analyses are provided.

Accessing online social media content on underground metro systems is a challenge due to the fact that passengers often lose connectivity for large parts of their commute. As the oldest metro system in the world, the London underground represents a typical transportation network with intermittent Internet connectivity. To deal with disruption in connectivity along the sub-surface and deep-level underground lines on the London underground, we have designed a context-aware mobile system called DeepOpp that enables efficient offline access to online social media by prefetching and caching content opportunistically when signal availability is detected. DeepOpp can measure, crowdsource and predict signal characteristics such as strength, bandwidth and latency; it can use these predictions of mobile network signal to activate prefetching, and then employ an optimization routine to determine which social content should be cached in the system given real-time network conditions and device capacities. DeepOpp has been implemented as an Android application and tested on the London Underground; it shows significant improvement over existing approaches, e.g. reducing the amount of power needed to prefetch social media items by 2.5 times. While we use the London Underground to test our system, it is equally applicable in New York, Paris, Madrid, Shanghai, or any other urban underground metro system, or indeed in any situation in which users experience long breaks in connectivity.

We devise a communication-efficient approach to distributed sparse regression in the high-dimensional setting. The key idea is to average debiased or desparsified lasso estimators. We show the approach converges at the same rate as the lasso as long as the dataset is not split across too many machines, and consistently estimates the support under weaker conditions than the lasso. On the computational side, we propose a new parallel and computationally-efficient algorithm to compute the approximate inverse covariance required in the debiasing approach, when the dataset is split across samples. We further extend the approach to generalized linear models.

We derive a new discrepancy statistic for measuring differences between two probability distributions based on combining Stein’s identity and the reproducing kernel Hilbert space theory. We apply our result to test how well a probabilistic model fits a set of observations, and derive a new class of powerful goodness-of-fit tests that are widely applicable for complex and high dimensional distributions, even for those with computationally intractable normalization constants. Both theoretical and empirical properties of our methods are studied thoroughly.

In distributed, or privacy-preserving learning, we are often given a set of probabilistic models estimated from different local repositories, and asked to combine them into a single model that gives efficient statistical estimation. A simple method is to linearly average the parameters of the local models, which, however, tends to be degenerate or not applicable on non-convex models, or models with different parameter dimensions. One more practical strategy is to generate bootstrap samples from the local models, and then learn a joint model based on the combined bootstrap set. Unfortunately, the bootstrap procedure introduces additional noise and can significantly deteriorate the performance. In this work, we propose two variance reduction methods to correct the bootstrap noise, including a weighted M-estimator that is both statistically efficient and practically powerful. Both theoretical and empirical analysis is provided to demonstrate our methods.

We propose a general purpose variational inference algorithm that forms a natural counterpart of gradient descent for optimization. Our method iteratively transports a set of particles to match the target distribution, by applying a form of functional gradient descent that minimizes the KL divergence. Empirical studies are performed on various real world models and datasets, on which our method is competitive with existing state-of-the-art methods. The derivation of our method is based on a new theoretical result that connects the derivative of KL divergence under smooth transforms with Stein’s identity and a recently proposed kernelized Stein discrepancy, which is of independent interest.

In this work, we propose an infinite restricted Boltzmann machine (RBM), whose maximum likelihood estimation (MLE) corresponds to a constrained convex optimization. We consider the Frank-Wolfe algorithm to solve the program, which provides a sparse solution that can be interpreted as inserting a hidden unit at each iteration, so that the optimization process takes the form of a sequence of finite models of increasing complexity. As a side benefit, this can be used to easily and efficiently identify an appropriate number of hidden units during the optimization. The resulting model can also be used as an initialization for typical state-of-the-art RBM training algorithms such as contrastive divergence, leading to models with consistently higher test likelihood than random initialization.

Open WiFi access points (APs) are demonstrating that they can provide opportunistic data services to moving vehicles. We present CrowdWiFi, a novel system to look up roadside WiFi APs located outdoors or inside buildings. CrowdWiFi consists of two components: online compressive sensing (CS) and offline crowdsourcing. Online CS presents an efficient framework for the coarse-grained estimation of nearby APs along the driving route, where received signal strength (RSS) values are recorded at runtime, and the number and location of the APs are recovered immediately based on limited RSS readings and adaptive CS operations. Offline crowdsourcing assigns the online CS tasks to crowd-vehicles and aggregates answers on a bipartite graphical model. Crowd-server also iteratively infers the reliability of each crowd-vehicle from the aggregated sensing results, and then refines the estimation of the APs using weighted centroid processing. Extensive simulation results and real testbed experiments confirm that CrowdWiFi can successfully reduce the computation cost and energy consumption of roadside WiFi lookup, while maintaining satisfactory localization accuracy.

Variational algorithms such as tree-reweighted belief propagation can provide deterministic bounds on the partition function, but are often loose and difficult to use in an any-time'' fashion, expending more computation for tighter bounds. On the other hand, Monte Carlo estimators such as importance sampling have excellent any-time behavior, but depend critically on the proposal distribution. We propose a simple Monte Carlo based inference method that augments convex variational bounds by adding importance sampling (IS). We argue that convex variational methods naturally provide good IS proposals thatcover the probability of the target distribution, and reinterpret the variational optimization as designing a proposal to minimizes an upper bound on the variance of our IS estimator. This both provides an accurate estimator and enables the construction of any-time probabilistic bounds that improve quickly and directly on state of-the-art variational bounds, which provide certificates of accuracy given enough samples relative to the error in the initial bound.

Marginal MAP inference involves making MAP predictions in systems defined with latent variables or missing information. It is significantly more difficult than pure marginalization and MAP tasks, for which a large class of efficient and convergent variational algorithms, such as dual decomposition, exist. In this work, we generalize dual decomposition to a generic powered-sum inference task, which includes marginal MAP, along with pure marginalization and MAP, as special cases. Our method is based on a block coordinate descent algorithm on a new convex decomposition bound, that is guaranteed to converge monotonically, and can be parallelized efficiently. We demonstrate our approach on various inference queries over real-world problems from the UAI approximate inference challenge, showing that our framework is faster and more reliable than previous methods.

In this work, we propose the marginal structured SVM (MSSVM) for structured prediction with hidden variables. MSSVM properly accounts for the uncertainty of hidden variables, and can significantly outperform the previously proposed latent structured SVM (LSSVM; Yu & Joachims (2009)) and other state-of-art methods, especially when that uncertainty is large. Our method also results in a smoother objective function, making gradient-based optimization of MSSVMs converge significantly faster than for LSSVMs. We also show that our method consistently outperforms hidden conditional random fields (HCRFs; Quattoni et al. (2007)) on both simulated and real-world datasets. Furthermore, we propose a unified framework that includes both our and several other existing methods as special cases, and provides insights into the comparison of different models in practice.

We propose a method to aggregate noisy ordinal labels collected from a crowd of workers or annotators. Eliciting ordinal labels is important in tasks such as judging web search quality and consumer satisfaction. Our method is motivated by the observation that workers usually have difficulty distinguishing between two adjacent ordinal classes whereas distinguishing between two classes which are far away from each other is much easier. We develop the method through minimax conditional entropy subject to constraints which encode this observation. Empirical evaluations on real datasets demonstrate significant improvements over existing methods.

In this paper, we present CrowdWiFi, a novel vehicular middleware to identify and localize roadside WiFi APs that are located outside or inside buildings. Our work is motivated by the recent surge in availability of open WiFi access points (APs) that are enabling opportunistic data services to moving vehicles. Two key elements of CrowdWiFi that provide vehicles with opportunistic WiFi access include (a) an online compressive sensing component and (b) an offline crowdsourcing module. Online compressive sensing (CS) techniques are primarily used to for the coarse-grained estimation of nearby APs along the driving route; here, the received signal strength (RSS) values are recorded at runtime, and the number and locations of APs are recovered immediately based on limited RSS readings. The offline crowdsourcing mechanism assigns the online CS tasks to crowd-vehicles and aggregates answers using a bipartite graphical model. This offline crowdsourcing executes at a crowd-server that iteratively infers the reliability of each crowd-vehicle from the aggregated sensing results and refines the estimation of APs using weighted centroid processing. Extensive simulation results and real testbed experiments confirm that CrowdWiFi can successfully reduce the number of measurements needed for AP recovery, while maintaining satisfactory counting and localization accuracy. In addition, the impact of CrowdWiFi middleware on WiFi handoff and data transmission applications is examined.

Markov Decision Processes (MDPs) are extremely useful for modeling and solving sequential decision making problems. Graph-based MDPs provide a compact representation for MDPs with large numbers of random variables. However, the complexity of exactly solving a graph-based MDP usually grows exponentially in the number of variables, which limits their application. We present a new variational framework to describe and solve the planning problem of MDPs, and derive both exact and approximate planning algorithms. In particular, by exploiting the graph structure of graph-based MDPs, we propose a factored variational value iteration algorithm in which the value function is first approximated by the multiplication of local-scope value functions, then solved by minimizing a Kullback-Leibler (KL) divergence. The KL divergence is optimized using the belief propagation algorithm, with complexity exponential in only the cluster size of the graph. Experimental comparison on different models shows that our algorithm outperforms existing approximation algorithms at finding good policies.

We study the problem of estimating continuous quantities, such as prices, probabilities, and point spreads, using a crowdsourcing approach. A challenging aspect of combining the crowd's answers is that workers' reliabilities and biases are usually unknown and highly diverse. Control items with known answers can be used to evaluate workers' performance, and hence improve the combined results on the target items with unknown answers. This raises the problem of how many control items to use when the total number of items each workers can answer is limited: more control items evaluates the workers better, but leaves fewer resources for the target items that are of direct interest, and vice versa. We give theoretical results for this problem under different scenarios, and provide a simple rule of thumb for crowdsourcing practitioners. As a byproduct, we also provide theoretical analysis of the accuracy of different consensus methods.

Crowdsourcing has become a popular paradigm for labeling large datasets. However, it has given rise to the computational task of aggregating the crowdsourced labels provided by a collection of unreliable annotators. We approach this problem by transforming it into a standard inference problem in graphical models, and applying approximate variational methods, including belief propagation (BP) and mean field (MF). We show that our BP algorithm generalizes both majority voting and a recent algorithm by Karger et al, while our MF method is closely related to a commonly used EM algorithm. In both cases, we find that the performance of the algorithms critically depends on the choice of a prior distribution on the workers' reliability; by choosing the prior properly, both BP and MF (and EM) perform surprisingly well on both simulated and real-world datasets, competitive with state-of-the-art algorithms based on more complicated modeling assumptions.

MOTIVATION: Time-course gene expression datasets provide important insights into dynamic aspects of biological processes, such as circadian rhythms, cell cycle and organ development. In a typical microarray time-course experiment, measurements are obtained at each time point from multiple replicate samples. Accurately recovering the gene expression patterns from experimental observations is made challenging by both measurement noise and variation among replicates' rates of development. Prior work on this topic has focused on inference of expression patterns assuming that the replicate times are synchronized. We develop a statistical approach that simultaneously infers both (i) the underlying (hidden) expression profile for each gene, as well as (ii) the biological time for each individual replicate. Our approach is based on Gaussian process regression (GPR) combined with a probabilistic model that accounts for uncertainty about the biological development time of each replicate. RESULTS: We apply GPR with uncertain measurement times to a microarray dataset of mRNA expression for the hair-growth cycle in mouse back skin, predicting both profile shapes and biological times for each replicate. The predicted time shifts show high consistency with independently obtained morphological estimates of relative development. We also show that the method systematically reduces prediction error on out-of-sample data, significantly reducing the mean squared error in a cross-validation study. AVAILABILITY: Matlab code for GPR with uncertain time shifts is available at http://sli.ics.uci.edu/Code/GPRTimeshift/ CONTACT: [email protected].