NeurIPS 2023 论文列表

Efficiently sampling from un-normalized target distributions is a fundamental problem in scientific computing and machine learning. Traditional approaches such as Markov Chain Monte Carlo (MCMC) guarantee asymptotically unbiased samples from such distributions but suffer from computational inefficiency, particularly when dealing with high-dimensional targets, as they require numerous iterations to generate a batch of samples. In this paper, we introduce an efficient and scalable neural implicit sampler that overcomes these limitations. The implicit sampler can generate large batches of samples with low computational costs by leveraging a neural transformation that directly maps easily sampled latent vectors to target samples without the need for iterative procedures. To train the neural implicit samplers, we introduce two novel methods: the KL training method and the Fisher training method. The former method minimizes the Kullback-Leibler divergence, while the latter minimizes the Fisher divergence between the sampler and the target distributions. By employing the two training methods, we effectively optimize the neural implicit samplers to learn and generate from the desired target distribution. To demonstrate the effectiveness, efficiency, and scalability of our proposed samplers, we evaluate them on three sampling benchmarks with different scales. These benchmarks include sampling from 2D targets, Bayesian inference, and sampling from high-dimensional energy-based models (EBMs). Notably, in the experiment involving high-dimensional EBMs, our sampler produces samples that are comparable to those generated by MCMC-based methods while being more than 100 times more efficient, showcasing the efficiency of our neural sampler. Besides the theoretical contributions and strong empirical performances, the proposed neural samplers and corresponding training methods will shed light on further research on developing efficient samplers for various applications beyond the ones explored in this study.

Active learning (AL) methods have been proven to be an effective way to reduce the labeling effort by intelligently selecting valuable instances for annotation. Despite their great success with in-distribution (ID) scenarios, AL methods suffer from performance degradation in many real-world applications because out-of-distribution (OOD) instances are always inevitably contained in unlabeled data, which may lead to inefficient sampling. Therefore, several attempts have been explored open-set AL by strategically selecting pure ID instances while filtering OOD instances. However, concentrating solely on selecting pseudo-ID instances may cause the training constraint of the ID classifier and OOD detector. To address this issue, we propose a simple yet effective sampling scheme, Progressive Active Learning (PAL), which employs a progressive sampling mechanism to leverage the active selection of valuable OOD instances. The proposed PAL measures unlabeled instances by synergistically evaluating instances' informativeness and representativeness, and thus it can balance the pseudo-ID and pseudo-OOD instances in each round to enhance both the capacity of the ID classifier and the OOD detector. %Meanwhile, PAL measures unlabeled instances by synergistically evaluating instances' informativeness and representativeness, which can more effectively estimate the values of instances. Extensive experiments on various open-set AL scenarios demonstrate the effectiveness of the proposed PAL, compared with the state-of-the-art methods. The code is available at \url{https://github.com/njustkmg/PAL}.

Motivated by the challenge of nonstationarity in sequential decision making, we study Online Convex Optimization (OCO) under the coupling of two problem structures: the domain is unbounded, and the comparator sequence $u_1,\ldots,u_T$ is arbitrarily time-varying. As no algorithm can guarantee low regret simultaneously against all comparator sequences, handling this setting requires moving from minimax optimality to comparator adaptivity. That is, sensible regret bounds should depend on certain complexity measures of the comparator relative to one's prior knowledge. This paper achieves a new type of such adaptive regret bounds leveraging a sparse coding framework. The complexity of the comparator is measured by its energy and its sparsity on a user-specified dictionary, which offers considerable versatility. For example, equipped with a wavelet dictionary, our framework improves the state-of-the-art bound (Jacobsen & Cutkosky, 2022) by adapting to both ($i$) the magnitude of the comparator average $||\bar u||=||\sum_{t=1}^Tu_t/T||$, rather than the maximum $\max_t||u_t||$; and ($ii$) the comparator variability $\sum_{t=1}^T||u_t-\bar u||$, rather than the uncentered sum $\sum_{t=1}^T||u_t||$. Furthermore, our proof is simpler due to decoupling function approximation from regret minimization.

Foundation models are first pre-trained on vast unsupervised datasets and then fine-tuned on labeled data. Reinforcement learning, notably from human feedback (RLHF), can further align the network with the intended usage. Yet the imperfections in the proxy reward may hinder the training and lead to suboptimal results; the diversity of objectives in real-world tasks and human opinions exacerbate the issue. This paper proposes embracing the heterogeneity of diverse rewards by following a multi-policy strategy. Rather than focusing on a single a priori reward, we aim for Pareto-optimal generalization across the entire space of preferences. To this end, we propose rewarded soup, first specializing multiple networks independently (one for each proxy reward) and then interpolating their weights linearly. This succeeds empirically because we show that the weights remain linearly connected when fine-tuned on diverse rewards from a shared pre-trained initialization. We demonstrate the effectiveness of our approach for text-to-text (summarization, Q&A, helpful assistant, review), text-image (image captioning, text-to-image generation, visual grounding), and control (locomotion) tasks. We hope to enhance the alignment of deep models, and how they interact with the world in all its diversity.

In this paper, we propose the Masked Space-Time Hash encoding (MSTH), a novel method for efficiently reconstructing dynamic 3D scenes from multi-view or monocular videos. Based on the observation that dynamic scenes often contain substantial static areas that result in redundancy in storage and computations, MSTH represents a dynamic scene as a weighted combination of a 3D hash encoding and a 4D hash encoding. The weights for the two components are represented by a learnable mask which is guided by an uncertainty-based objective to reflect the spatial and temporal importance of each 3D position. With this design, our method can reduce the hash collision rate by avoiding redundant queries and modifications on static areas, making it feasible to represent a large number of space-time voxels by hash tables with small size.Besides, without the requirements to fit the large numbers of temporally redundant features independently, our method is easier to optimize and converge rapidly with only twenty minutes of training for a 300-frame dynamic scene. We evaluate our method on extensive dynamic scenes. As a result, MSTH obtains consistently better results than previous state-of-the-art methods with only 20 minutes of training time and 130 MB of memory storage.

We propose eXtensible Prompt (X-Prompt) for prompting a large language model (LLM) beyond natural language (NL). X-Prompt instructs an LLM with not only NL but also an extensible vocabulary of imaginary words. Registering new imaginary words allows us to instruct the LLM to comprehend concepts that are difficult to describe with NL words, thereby making a prompt more descriptive. Also, these imaginary words are designed to be out-of-distribution (OOD) robust so that they can be (re)used like NL words in various prompts, distinguishing X-Prompt from soft prompt that is for fitting in-distribution data. We propose context-augmented learning (CAL) to learn imaginary words for general usability, enabling them to work properly in OOD (unseen) prompts. We experiment X-Prompt for zero-shot language style customization as a case study. The promising results of X-Prompt demonstrate its potential to facilitate advanced interaction beyond the natural language interface, bridging the communication gap between humans and LLMs.

Humans exhibit a remarkable capacity for anticipating the actions of others and planning their own actions accordingly. In this study, we strive to replicate this ability by addressing the social motion prediction problem. We introduce a new benchmark, a novel formulation, and a cognition-inspired framework. We present Wusi, a 3D multi-person motion dataset under the context of team sports, which features intense and strategic human interactions and diverse pose distributions. By reformulating the problem from a multi-agent reinforcement learning perspective, we incorporate behavioral cloning and generative adversarial imitation learning to boost learning efficiency and generalization. Furthermore, we take into account the cognitive aspects of the human social action planning process and develop a cognitive hierarchy framework to predict strategic human social interactions. We conduct comprehensive experiments to validate the effectiveness of our proposed dataset and approach.

In recent years, AI-assisted drug design methods have been proposed to generate molecules given the pockets' structures of target proteins. Most of them are {\em atom-level-based} methods, which consider atoms as basic components and generate atom positions and types. In this way, however, it is hard to generate realistic fragments with complicated structures. To solve this, we propose \textsc{D3FG}, a {\em functional-group-based} diffusion model for pocket-specific molecule generation and elaboration. \textsc{D3FG} decomposes molecules into two categories of components: functional groups defined as rigid bodies and linkers as mass points. And the two kinds of components can together form complicated fragments that enhance ligand-protein interactions. To be specific, in the diffusion process, \textsc{D3FG} diffuses the data distribution of the positions, orientations, and types of the components into a prior distribution; In the generative process, the noise is gradually removed from the three variables by denoisers parameterized with designed equivariant graph neural networks. In the experiments, our method can generate molecules with more realistic 3D structures, competitive affinities toward the protein targets, and better drug properties. Besides, \textsc{D3FG} as a solution to a new task of molecule elaboration, could generate molecules with high affinities based on existing ligands and the hotspots of target proteins.

Despite the remarkable performance of text-to-image diffusion models in image generation tasks, recent studies have raised the issue that generated images sometimes cannot capture the intended semantic contents of the text prompts, which phenomenon is often called semantic misalignment. To address this, here we present a novel energy-based model (EBM) framework for adaptive context control by modeling the posterior of context vectors. Specifically, we first formulate EBMs of latent image representations and text embeddings in each cross-attention layer of the denoising autoencoder. Then, we obtain the gradient of the log posterior of context vectors, which can be updated and transferred to the subsequent cross-attention layer, thereby implicitly minimizing a nested hierarchy of energy functions. Our latent EBMs further allow zero-shot compositional generation as a linear combination of cross-attention outputs from different contexts. Using extensive experiments, we demonstrate that the proposed method is highly effective in handling various image generation tasks, including multi-concept generation, text-guided image inpainting, and real and synthetic image editing. Code: https://github.com/EnergyAttention/Energy-Based-CrossAttention.

Hypothesis selection is a fundamental problem in learning theory and statistics. Given a dataset and a finite set of candidate distributions, the goal is to select a distribution that matches the data as well as possible. More specifically, suppose we have sample access to an unknown distribution $P$ over a domain $\mathcal{X}$ that we know is well-approximated by one of a a class of $n$ distributions (a.k.a. hypotheses), $\mathcal{H} \coloneqq \{H_1, H_2, \ldots, H_n\}$. The goal is to design an algorithm that outputs a distribution $\hat{H} \in \mathcal{H}$ whose total variation distance from $P$ is nearly minimal. In this work, we study the hypothesis selection problem under memory constraints. We consider a model where samples from $P$ are presented in a stream and we access each sample $x$ via ``PDF-comparison'' queries that allow us to compare the probability densities of any pair of hypotheses at the domain point $x$ (i.e., is $H_i(x) < H_j(x)$?). This model allows us to study how much memory is needed at any point in time to store information about the portion of the stream seen so far. Our main result is an algorithm that achieves a nearly optimal tradeoff between memory usage and the number of samples required. In particular, given $b$ bits of memory (for $b$ roughly between $\log n$ and $n$), our algorithm solves the hypothesis selection problem with $s$ samples, where $b \cdot s = O(n \log n)$. This result is optimal up to an $O(\log n)$ factor, for all $b$.

Computational tractability and social welfare (aka. efficiency) of equilibria are two fundamental but in general orthogonal considerations in algorithmic game theory. Nevertheless, we show that when (approximate) full efficiency can be guaranteed via a smoothness argument a la Roughgarden, Nash equilibria are approachable under a family of no-regret learning algorithms, thereby enabling fast and decentralized computation. We leverage this connection to obtain new convergence results in large games---wherein the number of players $n \gg 1$---under the well-documented property of full efficiency via smoothness in the limit. Surprisingly, our framework unifies equilibrium computation in disparate classes of problems including games with vanishing strategic sensitivity and two-player zero-sum games, illuminating en route an immediate but overlooked equivalence between smoothness and a well-studied condition in the optimization literature known as the Minty property. Finally, we establish that a family of no-regret dynamics attains a welfare bound that improves over the smoothness framework while at the same time guaranteeing convergence to the set of coarse correlated equilibria. We show this by employing the clairvoyant mirror descent algortihm recently introduced by Piliouras et al.

DNN pruning is a popular way to reduce the size of a model, improve the inference latency, and minimize the power consumption on DNN accelerators. However, existing approaches might be too complex, expensive or ineffective to apply to a variety of vision/language tasks, DNN architectures and to honor structured pruning constraints. In this paper, we propose an efficient yet effective train-time pruning scheme, Parameter-free Differentiable Pruning (PDP), which offers state- of-the-art qualities in model size, accuracy, and training cost. PDP uses a dynamic function of weights during training to generate soft pruning masks for the weights in a parameter-free manner for a given pruning target. While differentiable, the simplicity and efficiency of PDP make it universal enough to deliver state-of-the-art random/structured/channel pruning results on various vision and natural language tasks. For example, for MobileNet-v1, PDP can achieve 68.2% top-1 ImageNet1k accuracy at 86.6% sparsity, which is 1.7% higher accuracy than those from the state-of-the-art algorithms. Also, PDP yields over 83.1% accuracy on Multi-Genre Natural Language Inference with 90% sparsity for BERT, while the next best from the existing techniques shows 81.5% accuracy. In addition, PDP can be applied to structured pruning, such as N:M pruning and channel pruning. For 1:4 structured pruning of ResNet18, PDP improved the top-1 ImageNet1k accuracy by over 3.6% over the state-of-the-art. For channel pruning of ResNet50, PDP reduced the top-1 ImageNet1k accuracy by 0.6% from the state-of-the-art.

Since the proposal of transformers, these models have been limited to bounded input lengths, because of their need to attend to every token in the input. In this work, we propose Unlimiformer: a general approach that wraps any existing pretrained encoder-decoder transformer, and offloads the cross-attention computation to a single $k$-nearest-neighbor ($k$NN) index, while the returned $k$NN distances are the attention dot-product scores. This $k$NN index can be kept on either the GPU or CPU memory and queried in sub-linear time; this way, we can index practically unlimited input sequences, while every attention head in every decoder layer retrieves its top-$k$ keys, instead of attending to every key. We evaluate Unlimiformer on several long-document and book-summarization benchmarks, showing that it can process even **500k** token-long inputs from the BookSum dataset, without any input truncation at test time. We demonstrate that Unlimiformer improves pretrained models such as BART and Longformer by extending them to unlimited inputs without additional learned weights and without modifying their code. Our code and models are publicly available at https://github.com/abertsch72/unlimiformer , and support LLaMA-2 as well.

In the past years, YOLO-series models have emerged as the leading approaches in the area of real-time object detection. Many studies pushed up the baseline to a higher level by modifying the architecture, augmenting data and designing new losses. However, we find previous models still suffer from information fusion problem, although Feature Pyramid Network (FPN) and Path Aggregation Network (PANet) have alleviated this. Therefore, this study provides an advanced Gatherand-Distribute mechanism (GD) mechanism, which is realized with convolution and self-attention operations. This new designed model named as Gold-YOLO, which boosts the multi-scale feature fusion capabilities and achieves an ideal balance between latency and accuracy across all model scales. Additionally, we implement MAE-style pretraining in the YOLO-series for the first time, allowing YOLOseries models could be to benefit from unsupervised pretraining. Gold-YOLO-N attains an outstanding 39.9% AP on the COCO val2017 datasets and 1030 FPS on a T4 GPU, which outperforms the previous SOTA model YOLOv6-3.0-N with similar FPS by +2.4%. The PyTorch code is available at https://github.com/huawei-noah/Efficient-Computing/tree/master/Detection/Gold-YOLO, and the MindSpore code is available at https://gitee.com/mindspore/models/tree/master/research/cv/Gold_YOLO.

The Stable Diffusion model is a prominent text-to-image generation model that relies on a text prompt as its input, which is encoded using the Contrastive Language-Image Pre-Training (CLIP). However, text prompts have limitations when it comes to incorporating implicit information from reference images. Existing methods have attempted to address this limitation by employing expensive training procedures involving millions of training samples for image-to-image generation. In contrast, this paper demonstrates that the CLIP model, as utilized in Stable Diffusion, inherently possesses the ability to instantaneously convert images into text prompts. Such an image-to-prompt conversion can be achieved by utilizing a linear projection matrix that is calculated in a closed form. Moreover, the paper showcases that this capability can be further enhanced by either utilizing a small amount of similar-domain training data (approximately 100 images) or incorporating several online training steps (around 30 iterations) on the reference images. By leveraging these approaches, the proposed method offers a simple and flexible solution to bridge the gap between images and text prompts. This methodology can be applied to various tasks such as image variation and image editing, facilitating more effective and seamless interaction between images and textual prompts.

Optimizing Deep Neural Networks (DNNs) to obtain high-quality models for efficient real-world deployment has posed multi-faceted challenges to machine learning engineers. Existing methods either search for neural architectures in heuristic design spaces or apply low-level adjustments to computation primitives to improve inference efficiency on hardware. We present Automated Graph Optimization (AutoGO), a framework to evolve neural networks in a low-level Computation Graph (CG) of primitive operations to improve both its performance and hardware friendliness. Through a tokenization scheme, AutoGO performs variable-sized segment mutations, making both primitive changes and larger-grained changes to CGs. We introduce our segmentation and mutation algorithms, efficient frequent segment mining technique, as well as a pretrained context-aware predictor to estimate the impact of segment replacements. Extensive experimental results show that AutoGO can automatically evolve several typical large convolutional networks to achieve significant task performance improvement and FLOPs reduction on a range of CV tasks, ranging from Classification, Semantic Segmentation, Human Pose Estimation, to Super Resolution, yet without introducing any newer primitive operations. We also demonstrate the lightweight deployment results of AutoGO-optimized super-resolution and denoising U-Nets on a cycle simulator for a Neural Processing Unit (NPU), achieving PSNR improvement and latency/power reduction simultaneously. Code available at https://github.com/Ascend-Research/AutoGO.

Quantifying the amount, content and direction of communication between brain regions is key to understanding brain function. Traditional methods to analyze brain activity based on the Wiener-Granger causality principle quantify the overall information propagated by neural activity between simultaneously recorded brain regions, but do not reveal the information flow about specific features of interest (such as sensory stimuli). Here, we develop a new information theoretic measure termed Feature-specific Information Transfer (FIT), quantifying how much information about a specific feature flows between two regions. FIT merges the Wiener-Granger causality principle with information-content specificity. We first derive FIT and prove analytically its key properties. We then illustrate and test them with simulations of neural activity, demonstrating that FIT identifies, within the total information propagated between regions, the information that is transmitted about specific features. We then analyze three neural datasets obtained with different recording methods, magneto- and electro-encephalography, and spiking activity, to demonstrate the ability of FIT to uncover the content and direction of information flow between brain regions beyond what can be discerned with traditional analytical methods. FIT can improve our understanding of how brain regions communicate by uncovering previously unaddressed feature-specific information flow.

One of the fundamental cognitive abilities of humans is to quickly resolve uncertainty by generating hypotheses and testing them via active trials. Encountering a novel phenomenon accompanied by ambiguous cause-effect relationships, humans make hypotheses against data, conduct inferences from observation, test their theory via experimentation, and correct the proposition if inconsistency arises. These iterative processes persist until the underlying mechanism becomes clear. In this work, we devise the **IVRE** (pronounced as *"ivory"*) environment for evaluating artificial agents' reasoning ability under uncertainty. **IVRE** is an interactive environment featuring rich scenarios centered around *Blicket* detection. Agents in **IVRE** are placed into environments with various ambiguous action-effect pairs and asked to determine each object's role. They are encouraged to propose effective and efficient experiments to validate their hypotheses based on observations and actively gather new information. The game ends when all uncertainties are resolved or the maximum number of trials is consumed. By evaluating modern artificial agents in **IVRE**, we notice a clear failure of today's learning methods compared to humans. Such inefficacy in interactive reasoning ability under uncertainty calls for future research in building human-like intelligence.

Recent algorithms have achieved superhuman performance at a number of two-player zero-sum games such as poker and go. However, many real-world situations are multi-player games. Zero-sum two-team games, such as bridge and football, involve two teams where each member of the team shares the same reward with every other member of that team, and each team has the negative of the reward of the other team. A popular solution concept in this setting, called TMECor, assumes that teams can jointly correlate their strategies before play, but are not able to communicate during play. This setting is harder than two-player zero-sum games because each player on a team has different information and must use their public actions to signal to other members of the team. Prior works either have game-theoretic guarantees but only work in very small games, or are able to scale to large games but do not have game-theoretic guarantees. In this paper we introduce two algorithms: Team-PSRO, an extension of PSRO from two-player games to team games, and Team-PSRO Mix-and-Match which improves upon Team PSRO by better using population policies. In Team-PSRO, in every iteration both teams learn a joint best response to the opponent's meta-strategy via reinforcement learning. As the reinforcement learning joint best response approaches the optimal best response, Team-PSRO is guaranteed to converge to a TMECor. In experiments on Kuhn poker and Liar's Dice, we show that a tabular version of Team-PSRO converges to TMECor, and a version of Team PSRO using deep cooperative reinforcement learning beats self-play reinforcement learning in the large game of Google Research Football.