NeurIPS 2023 论文列表

Diffusion models have been successful on a range of conditional generation tasks including molecular design and text-to-image generation. However, these achievements have primarily depended on task-specific conditional training or error-prone heuristic approximations. Ideally, a conditional generation method should provide exact samples for a broad range of conditional distributions without requiring task-specific training. To this end, we introduce the Twisted Diffusion Sampler, or TDS. TDS is a sequential Monte Carlo (SMC) algorithm that targets the conditional distributions of diffusion models through simulating a set of weighted particles. The main idea is to use twisting, an SMC technique that enjoys good computational efficiency, to incorporate heuristic approximations without compromising asymptotic exactness. We first find in simulation and in conditional image generation tasks that TDS provides a computational statistical trade-off, yielding more accurate approximations with many particles but with empirical improvements over heuristics with as few as two particles. We then turn to motif-scaffolding, a core task in protein design, using a TDS extension to Riemannian diffusion models; on benchmark tasks, TDS allows flexible conditioning criteria and often outperforms the state-of-the-art, conditionally trained model. Code can be found in https://github.com/blt2114/twisted_diffusion_sampler

This paper focuses on the high-dimensional sampling of log-concave distributions with composite structures: $p^*(\mathrm{d}x)\propto \exp(-g(x)-f(x))\mathrm{d}x$. We develop a double randomization technique, which leads to a fast underdamped Langevin algorithm with a dimension-independent convergence guarantee. We prove that the algorithm enjoys an overall $\tilde{\mathcal{O}}\left(\frac{\left(\mathrm{tr}(H)\right)^{1/3}}{\epsilon^{2/3}}\right)$ iteration complexity to reach an $\epsilon$-tolerated sample whose distribution $p$ admits $W_2(p,p^*)\leq \epsilon$. Here, $H$ is an upper bound of the Hessian matrices for $f$ and does not explicitly depend on dimension $d$. For the posterior sampling over linear models with normalized data, we show a clear superiority of convergence rate which is dimension-free and outperforms the previous best-known results by a $d^{1/3}$ factor. The analysis to achieve a faster convergence rate brings new insights into high-dimensional sampling.

We present a data structure to randomly sample rows from the Khatri-Rao product of several matrices according to the exact distribution of its leverage scores. Our proposed sampler draws each row in time logarithmic in the height of the Khatri-Rao product and quadratic in its column count, with persistent space overhead at most the size of the input matrices. As a result, it tractably draws samples even when the matrices forming the Khatri-Rao product have tens of millions of rows each. When used to sketch the linear least-squares problems arising in Candecomp / PARAFAC decomposition, our method achieves lower asymptotic complexity per solve than recent state-of-the-art methods. Experiments on billion-scale sparse tensors and synthetic data validate our theoretical claims, with our algorithm achieving higher accuracy than competing methods as the decomposition rank grows.

In sampling-based Bayesian models of brain function, neural activities are assumed to be samples from probability distributions that the brain uses for probabilistic computation. However, a comprehensive understanding of how mechanistic models of neural dynamics can sample from arbitrary distributions is still lacking. We use tools from functional analysis and stochastic differential equations to explore the minimum architectural requirements for $\textit{recurrent}$ neural circuits to sample from complex distributions. We first consider the traditional sampling model consisting of a network of neurons whose outputs directly represent the samples ($\textit{sampler-only}$ network). We argue that synaptic current and firing-rate dynamics in the traditional model have limited capacity to sample from a complex probability distribution. We show that the firing rate dynamics of a recurrent neural circuit with a separate set of output units can sample from an arbitrary probability distribution. We call such circuits $\textit{reservoir-sampler networks}$ (RSNs). We propose an efficient training procedure based on denoising score matching that finds recurrent and output weights such that the RSN implements Langevin sampling. We empirically demonstrate our model's ability to sample from several complex data distributions using the proposed neural dynamics and discuss its applicability to developing the next generation of sampling-based Bayesian brain models.

One-shot channel simulation is a fundamental data compression problem concerned with encoding a single sample from a target distribution $Q$ using a coding distribution $P$ using as few bits as possible on average. Algorithms that solve this problem find applications in neural data compression and differential privacy and can serve as a more efficient and natural alternative to quantization-based methods. Unfortunately, existing solutions are too slow or have limited applicability, preventing their widespread adaptation. In this paper, we conclusively solve one-shot channel simulation for one-dimensional problems where the target-proposal density ratio is unimodal by describing an algorithm with optimal runtime. We achieve this by constructing a rejection sampling procedure equivalent to greedily searching over the points of a Poisson process. Hence, we call our algorithm greedy Poisson rejection sampling (GPRS) and analyze the correctness and time complexity of several of its variants. Finally, we empirically verify our theorems, demonstrating that GPRS significantly outperforms the current state-of-the-art method, A* coding.

Non-convex sampling is a key challenge in machine learning, central to non-convex optimization in deep learning as well as to approximate probabilistic inference. Despite its significance, theoretically there remain some important challenges: Existing guarantees suffer from the drawback of lacking guarantees for the last-iterates, and little is known beyond the elementary schemes of stochastic gradient Langevin dynamics. To address these issues, we develop a novel framework that lifts the above issues by harnessing several tools from the theory of dynamical systems. Our key result is that, for a large class of state-of-the-art sampling schemes, their last-iterate convergence in Wasserstein distances can be reduced to the study of their continuous-time counterparts, which is much better understood. Coupled with standard assumptions of MCMC sampling, our theory immediately yields the last-iterate Wasserstein convergence of many advanced sampling schemes such as mirror Langevin, proximal, randomized mid-point, and Runge-Kutta methods.

A potent class of generative models known as Diffusion Probabilistic Models (DPMs) has become prominent. A forward diffusion process adds gradually noise to data, while a model learns to gradually denoise. Sampling from pre-trained DPMs is obtained by solving differential equations (DE) defined by the learnt model, a process which has shown to be prohibitively slow. Numerous efforts on speeding-up this process have consisted on crafting powerful ODE solvers. Despite being quick, such solvers do not usually reach the optimal quality achieved by available slow SDE solvers. Our goal is to propose SDE solvers that reach optimal quality without requiring several hundreds or thousands of NFEs to achieve that goal. We propose Stochastic Explicit Exponential Derivative-free Solvers (SEEDS), improving and generalizing Exponential Integrator approaches to the stochastic case on several frameworks. After carefully analyzing the formulation of exact solutions of diffusion SDEs, we craft SEEDS to analytically compute the linear part of such solutions. Inspired by the Exponential Time-Differencing method, SEEDS use a novel treatment of the stochastic components of solutions, enabling the analytical computation of their variance, and contains high-order terms allowing to reach optimal quality sampling $\sim3$-$5\times$ faster than previous SDE methods. We validate our approach on several image generation benchmarks, showing that SEEDS outperform or are competitive with previous SDE solvers. Contrary to the latter, SEEDS are derivative and training free, and we fully prove strong convergence guarantees for them.

We study the problem of computing an optimal policy of an infinite-horizon discounted constrained Markov decision process (constrained MDP). Despite the popularity of Lagrangian-based policy search methods used in practice, the oscillation of policy iterates in these methods has not been fully understood, bringing out issues such as violation of constraints and sensitivity to hyper-parameters. To fill this gap, we employ the Lagrangian method to cast a constrained MDP into a constrained saddle-point problem in which max/min players correspond to primal/dual variables, respectively, and develop two single-time-scale policy-based primal-dual algorithms with non-asymptotic convergence of their policy iterates to an optimal constrained policy. Specifically, we first propose a regularized policy gradient primal-dual (RPG-PD) method that updates the policy using an entropy-regularized policy gradient, and the dual variable via a quadratic-regularized gradient ascent, simultaneously. We prove that the policy primal-dual iterates of RPG-PD converge to a regularized saddle point with a sublinear rate, while the policy iterates converge sublinearly to an optimal constrained policy. We further instantiate RPG-PD in large state or action spaces by including function approximation in policy parametrization, and establish similar sublinear last-iterate policy convergence. Second, we propose an optimistic policy gradient primal-dual (OPG-PD) method that employs the optimistic gradient method to update primal/dual variables, simultaneously. We prove that the policy primal-dual iterates of OPG-PD converge to a saddle point that contains an optimal constrained policy, with a linear rate. To the best of our knowledge, this work appears to be the first non-asymptotic policy last-iterate convergence result for single-time-scale algorithms in constrained MDPs. We further validate the merits and the effectiveness of our methods in computational experiments.

Autoregressive sampling from large language models has led to state-of-the-art results in several natural language tasks. However, autoregressive sampling generates tokens one at a time making it slow, and even prohibitive in certain tasks. One way to speed up sampling is *speculative decoding*: use a small model to sample a *draft* (block or sequence of tokens), and then score all tokens in the draft by the large language model in parallel. A subset of the tokens in the draft are accepted (and the rest rejected) based on a statistical method to guarantee that the final output follows the distribution of the large model. In this work, we provide a principled understanding of speculative decoding through the lens of optimal transport (OT) with *membership cost*. This framework can be viewed as an extension of the well-known *maximal-coupling* problem. This new formulation enables us to generalize the speculative decoding method to allow for a set of $k$ candidates at the token-level, which leads to an improved optimal membership cost. We show that the optimal draft selection algorithm (transport plan) can be computed via linear programming, whose best-known runtime is exponential in $k$. We then propose a valid draft selection algorithm whose acceptance probability is $(1-1/e)$-optimal multiplicatively. Moreover, it can be computed in time almost linear with size of domain of a single token. Using this new draft selection algorithm, we develop a new autoregressive sampling algorithm called *SpecTr*, which provides speedup in decoding while ensuring that there is no quality degradation in the decoded output. We experimentally demonstrate that for state-of-the-art large language models, the proposed approach achieves a wall clock speedup of 2.13X, a further 1.37X speedup over speculative decoding on standard benchmarks.

Deep neural networks have been found to be vulnerable in a variety of tasks. Adversarial attacks can manipulate network outputs, resulting in incorrect predictions. Adversarial defense methods aim to improve the adversarial robustness of networks by countering potential attacks. In addition to traditional defense approaches, randomized defense mechanisms have recently received increasing attention from researchers. These methods introduce different types of perturbations during the inference phase to destabilize adversarial attacks. Although promising empirical results have been demonstrated by these approaches, the defense performance is quite sensitive to the randomness parameters, which are always manually tuned without further analysis. On the contrary, we propose incorporating random weights into the optimization to fully exploit the potential of randomized defense. To perform better optimization of randomness parameters, we conduct a theoretical analysis of the connections between randomness parameters and gradient similarity as well as natural performance. From these two aspects, we suggest imposing theoretically-guided constraints on random weights during optimizations, as these weights play a critical role in balancing natural performance and adversarial robustness. We derive both the upper and lower bounds of random weight parameters by considering prediction bias and gradient similarity. In this study, we introduce the Constrained Trainable Random Weight (CTRW), which adds random weight parameters to the optimization and includes a constraint guided by the upper and lower bounds to achieve better trade-offs between natural and robust accuracy. We evaluate the effectiveness of CTRW on several datasets and benchmark convolutional neural networks. Our results indicate that our model achieves a robust accuracy approximately 16% to 17% higher than the baseline model under PGD-20 and 22% to 25% higher on Auto Attack.

We developed a new method PROTES for black-box optimization, which is based on the probabilistic sampling from a probability density function given in the low-parametric tensor train format. We tested it on complex multidimensional arrays and discretized multivariable functions taken, among others, from real-world applications, including unconstrained binary optimization and optimal control problems, for which the possible number of elements is up to $2^{1000}$. In numerical experiments, both on analytic model functions and on complex problems, PROTES outperforms popular discrete optimization methods (Particle Swarm Optimization, Covariance Matrix Adaptation, Differential Evolution, and others).

In this paper, we study a class of stochastic bilevel optimization problems, also known as stochastic simple bilevel optimization, where we minimize a smooth stochastic objective function over the optimal solution set of another stochastic convex optimization problem. We introduce novel stochastic bilevel optimization methods that locally approximate the solution set of the lower-level problem via a stochastic cutting plane, and then run a conditional gradient update with variance reduction techniques to control the error induced by using stochastic gradients. For the case that the upper-level function is convex, our method requires $\mathcal{O}(\max\\{1/\epsilon_f^{2},1/\epsilon_g^{2}\\}) $ stochastic oracle queries to obtain a solution that is $\epsilon_f$-optimal for the upper-level and $\epsilon_g$-optimal for the lower-level. This guarantee improves the previous best-known complexity of $\mathcal{O}(\max\\{1/\epsilon_f^{4},1/\epsilon_g^{4}\\})$. Moreover, for the case that the upper-level function is non-convex, our method requires at most $\mathcal{O}(\max\\{1/\epsilon_f^{3},1/\epsilon_g^{3}\\}) $ stochastic oracle queries to find an $(\epsilon_f, \epsilon_g)$-stationary point. In the finite-sum setting, we show that the number of stochastic oracle calls required by our method are $\mathcal{O}(\sqrt{n}/\epsilon)$ and $\mathcal{O}(\sqrt{n}/\epsilon^{2})$ for the convex and non-convex settings, respectively, where $\epsilon=\min \\{\epsilon_f,\epsilon_g\\}$.

We define an optimal preconditioning for the Langevin diffusion by analytically optimizing the expected squared jumped distance. This yields as the optimal preconditioning an inverse Fisher information covariance matrix, where the covariance matrix is computed as the outer product of log target gradients averaged under the target. We apply this result to the Metropolis adjusted Langevin algorithm (MALA) and derive a computationally efficient adaptive MCMC scheme that learns the preconditioning from the history of gradients produced as the algorithm runs. We show in several experiments that the proposed algorithm is very robust in high dimensions and significantly outperforms other methods, including a closely related adaptive MALA scheme that learns the preconditioning with standard adaptive MCMC as well as the position-dependent Riemannian manifold MALA sampler.

Long-tail learning has received significant attention in recent years due to the challenge it poses with extremely imbalanced datasets. In these datasets, only a few classes (known as the head classes) have an adequate number of training samples, while the rest of the classes (known as the tail classes) are infrequent in the training data. Re-sampling is a classical and widely used approach for addressing class imbalance issues. Unfortunately, recent studies claim that re-sampling brings negligible performance improvements in modern long-tail learning tasks. This paper aims to investigate this phenomenon systematically. Our research shows that re-sampling can considerably improve generalization when the training images do not contain semantically irrelevant contexts. In other scenarios, however, it can learn unexpected spurious correlations between irrelevant contexts and target labels. We design experiments on two homogeneous datasets, one containing irrelevant context and the other not, to confirm our findings. To prevent the learning of spurious correlations, we propose a new context shift augmentation module that generates diverse training images for the tail class by maintaining a context bank extracted from the head-class images. Experiments demonstrate that our proposed module can boost the generalization and outperform other approaches, including class-balanced re-sampling, decoupled classifier re-training, and data augmentation methods. The source code is available at https://www.lamda.nju.edu.cn/code_CSA.ashx.

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

Black-box optimization has gained great attention for its success in recent applications. However, scaling up to high-dimensional problems with good query efficiency remains challenging. This paper proposes a novel Rank-1 Lattice Targeted Sampling (RLTS) technique to address this issue. Our RLTS benefits from random rank-1 lattice Quasi-Monte Carlo, which enables us to perform fast local exact Gaussian processes (GP) training and inference with $O(n \log n)$ complexity w.r.t. $n$ batch samples. Furthermore, we developed a fast coordinate searching method with $O(n \log n)$ time complexity for fast targeted sampling. The fast computation enables us to plug our RLTS into the sampling phase of stochastic optimization methods. This improves the query efficiency while scaling up to higher dimensional problems than Bayesian optimization. Moreover, to construct rank-1 lattices efficiently, we proposed a closed-form construction. Extensive experiments on challenging benchmark test functions and black-box prompt fine-tuning for large language models demonstrate the query efficiency of our RLTS technique.

We consider the problem of sampling transition paths between two given metastable states of a molecular system, eg. a folded and unfolded protein or products and reactants of a chemical reaction. Due to the existence of high energy barriers separating the states, these transition paths are unlikely to be sampled with standard Molecular Dynamics (MD) simulation. Traditional methods to augment MD with a bias potential to increase the probability of the transition rely on a dimensionality reduction step based on Collective Variables (CVs). Unfortunately, selecting appropriate CVs requires chemical intuition and traditional methods are therefore not always applicable to larger systems. Additionally, when incorrect CVs are used, the bias potential might not be minimal and bias the system along dimensions irrelevant to the transition. Showing a formal relation between the problem of sampling molecular transition paths, the Schrodinger bridge problem and stochastic optimal control with neural network policies, we propose a machine learning method for sampling said transitions. Unlike previous non-machine learning approaches our method, named PIPS, does not depend on CVs. We show that our method successful generates low energy transitions for Alanine Dipeptide as well as the larger Polyproline and Chignolin proteins.

This paper presents new quadrature rules for functions in a reproducing kernel Hilbert space using nodes drawn by a sampling algorithm known as randomly pivoted Cholesky. The resulting computational procedure compares favorably to previous kernel quadrature methods, which either achieve low accuracy or require solving a computationally challenging sampling problem. Theoretical and numerical results show that randomly pivoted Cholesky is fast and achieves comparable quadrature error rates to more computationally expensive quadrature schemes based on continuous volume sampling, thinning, and recombination. Randomly pivoted Cholesky is easily adapted to complicated geometries with arbitrary kernels, unlocking new potential for kernel quadrature.

Plug-and-play (PnP) prior is a well-known class of methods for solving imaging inverse problems by computing fixed-points of operators combining physical measurement models and learned image denoisers. While PnP methods have been extensively used for image recovery with known measurement operators, there is little work on PnP for solving blind inverse problems. We address this gap by presenting a new block-coordinate PnP (BC-PnP) method that efficiently solves this joint estimation problem by introducing learned denoisers as priors on both the unknown image and the unknown measurement operator. We present a new convergence theory for BC-PnP compatible with blind inverse problems by considering nonconvex data-fidelity terms and expansive denoisers. Our theory analyzes the convergence of BC-PnP to a stationary point of an implicit function associated with an approximate minimum mean-squared error (MMSE) denoiser. We numerically validate our method on two blind inverse problems: automatic coil sensitivity estimation in magnetic resonance imaging (MRI) and blind image deblurring. Our results show that BC-PnP provides an efficient and principled framework for using denoisers as PnP priors for jointly estimating measurement operators and images.