NeurIPS 2023 论文列表

The translation of brain dynamics into natural language is pivotal for brain-computer interfaces (BCIs), a field that has seen substantial growth in recent years. With the swift advancement of large language models, such as ChatGPT, the need to bridge the gap between the brain and languages becomes increasingly pressing. Current methods, however, require eye-tracking fixations or event markers to segment brain dynamics into word-level features, which can restrict the practical application of these systems. These event markers may not be readily available or could be challenging to acquire during real-time inference, and the sequence of eye fixations may not align with the order of spoken words. To tackle these issues, we introduce a novel framework, DeWave, that integrates discrete encoding sequences into open-vocabulary EEG-to-text translation tasks. DeWave uses a quantized variational encoder to derive discrete codex encoding and align it with pre-trained language models. This discrete codex representation brings forth two advantages: 1) it alleviates the order mismatch between eye fixations and spoken words by introducing text-EEG contrastive alignment training, and 2) it minimizes the interference caused by individual differences in EEG waves through an invariant discrete codex. Our model surpasses the previous baseline (40.1 and 31.7) by 3.06% and 6.34\%, respectively, achieving 41.35 BLEU-1 and 33.71 Rouge-F on the ZuCo Dataset. Furthermore, this work is the first to facilitate the translation of entire EEG signal periods without the need for word-level order markers (e.g., eye fixations), scoring 20.5 BLEU-1 and 29.5 Rouge-1 on the ZuCo Dataset, respectively.

Online learning holds the promise of enabling efficient long-term credit assignment in recurrent neural networks. However, current algorithms fall short of offline backpropagation by either not being scalable or failing to learn long-range dependencies. Here we present a high-performance online learning algorithm that merely doubles the memory and computational requirements of a single inference pass. We achieve this by leveraging independent recurrent modules in multi-layer networks, an architectural motif that has recently been shown to be particularly powerful. Experiments on synthetic memory problems and on the challenging long-range arena benchmark suite reveal that our algorithm performs competitively, establishing a new standard for what can be achieved through online learning. This ability to learn long-range dependencies offers a new perspective on learning in the brain and opens a promising avenue in neuromorphic computing.

Artificial intelligence (AI) systems possess significant potential to drive societal progress. However, their deployment often faces obstacles due to substantial safety concerns. Safe reinforcement learning (SafeRL) emerges as a solution to optimize policies while simultaneously adhering to multiple constraints, thereby addressing the challenge of integrating reinforcement learning in safety-critical scenarios. In this paper, we present an environment suite called Safety-Gymnasium, which encompasses safety-critical tasks in both single and multi-agent scenarios, accepting vector and vision-only input. Additionally, we offer a library of algorithms named Safe Policy Optimization (SafePO), comprising 16 state-of-the-art SafeRL algorithms. This comprehensive library can serve as a validation tool for the research community. By introducing this benchmark, we aim to facilitate the evaluation and comparison of safety performance, thus fostering the development of reinforcement learning for safer, more reliable, and responsible real-world applications. The website of this project can be accessed at https://sites.google.com/view/safety-gymnasium.

Global optimization of decision trees has shown to be promising in terms of accuracy, size, and consequently human comprehensibility. However, many of the methods used rely on general-purpose solvers for which scalability remains an issue. Dynamic programming methods have been shown to scale much better because they exploit the tree structure by solving subtrees as independent subproblems. However, this only works when an objective can be optimized separately for subtrees. We explore this relationship in detail and show the necessary and sufficient conditions for such separability and generalize previous dynamic programming approaches into a framework that can optimize any combination of separable objectives and constraints. Experiments on five application domains show the general applicability of this framework, while outperforming the scalability of general-purpose solvers by a large margin.

Attention mechanism is a central component of the transformer architecture which led to the phenomenal success of large language models. However, the theoretical principles underlying the attention mechanism are poorly understood, especially its nonconvex optimization dynamics. In this work, we explore the seminal softmax-attention model $f(X)=\langle Xv, \texttt{softmax}(XWp)\rangle$, where $X$ is the token sequence and $(v,W,p)$ are trainable parameters. We prove that running gradient descent on $p$, or equivalently $W$, converges in direction to a max-margin solution that separates *locally-optimal* tokens from non-optimal ones. This clearly formalizes attention as an optimal token selection mechanism. Remarkably, our results are applicable to general data and precisely characterize *optimality* of tokens in terms of the value embeddings $Xv$ and problem geometry. We also provide a broader regularization path analysis that establishes the margin maximizing nature of attention even for nonlinear prediction heads. When optimizing $v$ and $p$ simultaneously with logistic loss, we identify conditions under which the regularization paths directionally converge to their respective hard-margin SVM solutions where $v$ separates the input features based on their labels. Interestingly, the SVM formulation of $p$ is influenced by the support vector geometry of $v$. Finally, we verify our theoretical findings via numerical experiments and provide insights.

We consider a problem of learning a model from multiple sources with the goal to perform well on a new target distribution. Such problem arises in learning with data collected from multiple sources (e.g. crowdsourcing) or learning in distributed systems, where the data can be highly heterogeneous. The goal of learner is to mix these data sources in a target-distribution aware way and simultaneously minimize the empirical risk on the mixed source. The literature has made some tangible advancements in establishing theory of learning on mixture domain. However, there are still two unsolved problems. Firstly, how to estimate the optimal mixture of sources, given a target domain; Secondly, when there are numerous target domains, we have to solve empirical risk minimization for each target on possibly unique mixed source data , which is computationally expensive. In this paper we address both problems efficiently and with guarantees. We cast the first problem, mixture weight estimation as convex-nonconcave compositional minimax, and propose an efficient stochastic algorithm with provable stationarity guarantees. Next, for the second problem, we identify that for certain regime, solving ERM for each target domain individually can be avoided, and instead parameters for a target optimal model can be viewed as a non-linear function on a space of the mixture coefficients. To this end, we show that in offline setting, a GD-trained overparameterized neural network can provably learn such function. Finally, we also consider an online setting and propose an label efficient online algorithm, which predicts parameters for new models given arbitrary sequence of mixing coefficients, while enjoying optimal regret.

Modern detection transformers (DETRs) use a set of object queries to predict a list of bounding boxes, sort them by their classification confidence scores, and select the top-ranked predictions as the final detection results for the given input image. A highly performant object detector requires accurate ranking for the bounding box predictions. For DETR-based detectors, the top-ranked bounding boxes suffer from less accurate localization quality due to the misalignment between classification scores and localization accuracy, thus impeding the construction of high-quality detectors. In this work, we introduce a simple and highly performant DETR-based object detector by proposing a series of rank-oriented designs, combinedly called Rank-DETR. Our key contributions include: (i) a rank-oriented architecture design that can prompt positive predictions and suppress the negative ones to ensure lower false positive rates, as well as (ii) a rank-oriented loss function and matching cost design that prioritizes predictions of more accurate localization accuracy during ranking to boost the AP under high IoU thresholds. We apply our method to improve the recent SOTA methods (e.g., H-DETR and DINO-DETR) and report strong COCO object detection results when using different backbones such as ResNet-$50$, Swin-T, and Swin-L, demonstrating the effectiveness of our approach. Code is available at \url{https://github.com/LeapLabTHU/Rank-DETR}.

Multi-view clustering (MVC) based on non-negative matrix factorization (NMF) and its variants have attracted much attention due to their advantages in clustering interpretability. However, existing NMF-based multi-view clustering methods perform NMF on each view respectively and ignore the impact of between-view. Thus, they can't well exploit the within-view spatial structure and between-view complementary information. To resolve this issue, we present orthogonal non-negative tensor factorization (Orth-NTF) and develop a novel multi-view clustering based on Orth-NTF with one-side orthogonal constraint. Our model directly performs Orth-NTF on the 3rd-order tensor which is composed of anchor graphs of views. Thus, our model directly considers the between-view relationship. Moreover, we use the tensor Schatten $p$-norm regularization as a rank approximation of the 3rd-order tensor which characterizes the cluster structure of multi-view data and exploits the between-view complementary information. In addition, we provide an optimization algorithm for the proposed method and prove mathematically that the algorithm always converges to the stationary KKT point. Extensive experiments on various benchmark datasets indicate that our proposed method is able to achieve satisfactory clustering performance.

While diffusion models can successfully generate data and make predictions, they are predominantly designed for static images. We propose an approach for training diffusion models for dynamics forecasting that leverages the temporal dynamics encoded in the data, directly coupling it with the diffusion steps in the network. We train a stochastic, time-conditioned interpolator and a backbone forecaster network that mimic the forward and reverse processes of conventional diffusion models, respectively. This design choice naturally encodes multi-step and long-range forecasting capabilities, allowing for highly flexible, continuous-time sampling trajectories and the ability to trade-off performance with accelerated sampling at inference time. In addition, the dynamics-informed diffusion process imposes a strong inductive bias, allowing for improved computational efficiency compared to traditional Gaussian noise-based diffusion models. Our approach performs competitively on probabilistic skill score metrics in complex dynamics forecasting of sea surface temperatures, Navier-Stokes flows, and spring mesh systems.

The design of \emph{de novo} functional proteins that bind with specific ligand molecules is crucial in various domains like therapeutics and bio-engineering. One vital yet challenging step is to design the protein pocket, the cavity region of protein where the ligand binds with. Existing methods suffer from inefficient generation, insufficient context modeling (ligand molecule), and incapability of generating sidechain atoms. To overcome the limitations, we propose a \textbf{F}ull-\textbf{A}tom \textbf{I}terative \textbf{R}efinement framework (\textbf{FAIR}) for protein pocket sequence (i.e., residue types) and 3D structure co-design. Generally, FAIR consists of two steps that follow a coarse-to-fine pipeline (backbone atoms to full atoms including sidechain) for full-atom generation. For efficiency, all residue types and structures are updated together in each round (i.e., full-shot refinement). In the first step, the residue types and backbone coordinates are updated with a hierarchical context encoder and two structure refinement modules capturing inter-residue and pocket-ligand interactions. The second step further models the sidechain atoms of pockets and updates residue types to achieve sequence-structure consistency. The structure of the binding ligand is also updated along with the above refinement iterations accounting for its flexibility. Finally, extensive evaluations show that FAIR outperforms baselines in efficiently designing high-quality pocket sequences and structures. Specifically, the average improvements on AAR and RMSD are over 10$\%$.

Algorithms for the minimum-cost bipartite matching can be used to estimate Wasserstein distance between two distributions. Given two sets $A$ and $B$ of $n$ points in a $2$-dimensional Euclidean space, one can use a fast implementation of the Hungarian method to compute a minimum-cost bipartite matching of $A$ and $B$ in $\tilde{O}(n^2)$ time. Let $\Delta$ be the spread, i.e., the ratio of the distance of the farthest to the closest pair of points in $A\cup B$. In this paper, we present a new algorithm to compute a minimum-cost bipartite matching of $A$ and $B$ with a similar worst-case execution time of $\tilde{O}(n^2 \log \Delta)$. However, when $A$ and $B$ are drawn independently and identically from a fixed distribution that is not known to the algorithm, the execution time of our algorithm is, in expectation, $\tilde{O}(n^{7/4}\log \Delta)$. To the best of our knowledge, our algorithm is the first one to achieve a sub-quadratic execution time even for stochastic point sets with real-valued coordinates. Our algorithm extends to any dimension $d$, where it runs in $\tilde{O}(n^{2-\frac{1}{2d}}\Phi(n))$ time for stochastic point sets $A$ and $B$; here $\Phi(n)$ is the query/update time of a dynamic weighted nearest neighbor data structure. Our algorithm can be seen as a careful adaptation of the Hungarian method in the geometric divide-and-conquer framework.

In this paper, we investigate a class of constrained saddle point (SP) problems where the objective function is nonconvex-concave and smooth. This class of problems has wide applicability in machine learning, including robust multi-class classification and dictionary learning. Several projection-based primal-dual methods have been developed to tackle this problem; however, the availability of methods with projection-free oracles remains limited. To address this gap, we propose efficient single-loop projection-free methods reliant on first-order information. In particular, using regularization and nested approximation techniques, we propose a primal-dual conditional gradient method that solely employs linear minimization oracles to handle constraints. Assuming that the constraint set in the maximization is strongly convex, our method achieves an $\epsilon$-stationary solution within $\mathcal{O}(\epsilon^{-6})$ iterations. When the projection onto the constraint set of maximization is easy to compute, we propose a one-sided projection-free method that achieves an $\epsilon$-stationary solution within $\mathcal{O}(\epsilon^{-4})$ iterations. Moreover, we present improved iteration complexities of our methods under a strong concavity assumption. To the best of our knowledge, our proposed algorithms are among the first projection-free methods with convergence guarantees for solving nonconvex-concave SP problems.

Anomaly detection aims at detecting unexpected behaviours in the data. Because anomaly detection is usually an unsupervised task, traditional anomaly detectors learn a decision boundary by employing heuristics based on intuitions, which are hard to verify in practice. This introduces some uncertainty, especially close to the decision boundary, that may reduce the user trust in the detector's predictions. A way to combat this is by allowing the detector to reject predictions with high uncertainty (Learning to Reject). This requires employing a confidence metric that captures the distance to the decision boundary and setting a rejection threshold to reject low-confidence predictions. However, selecting a proper metric and setting the rejection threshold without labels are challenging tasks. In this paper, we solve these challenges by setting a constant rejection threshold on the stability metric computed by ExCeeD. Our insight relies on a theoretical analysis of such a metric. Moreover, setting a constant threshold results in strong guarantees: we estimate the test rejection rate, and derive a theoretical upper bound for both the rejection rate and the expected prediction cost. Experimentally, we show that our method outperforms some metric-based methods.

In the field of multi-task reinforcement learning, the modular principle, which involves specializing functionalities into different modules and combining them appropriately, has been widely adopted as a promising approach to prevent the negative transfer problem that performance degradation due to conflicts between tasks. However, most of the existing multi-task RL methods only combine shared modules at the task level, ignoring that there may be conflicts within the task. In addition, these methods do not take into account that without constraints, some modules may learn similar functions, resulting in restricting the model's expressiveness and generalization capability of modular methods. In this paper, we propose the Contrastive Modules with Temporal Attention(CMTA) method to address these limitations. CMTA constrains the modules to be different from each other by contrastive learning and combining shared modules at a finer granularity than the task level with temporal attention, alleviating the negative transfer within the task and improving the generalization ability and the performance for multi-task RL. We conducted the experiment on Meta-World, a multi-task RL benchmark containing various robotics manipulation tasks. Experimental results show that CMTA outperforms learning each task individually for the first time and achieves substantial performance improvements over the baselines.

Deep regression models typically learn in an end-to-end fashion without explicitly emphasizing a regression-aware representation. Consequently, the learned representations exhibit fragmentation and fail to capture the continuous nature of sample orders, inducing suboptimal results across a wide range of regression tasks. To fill the gap, we propose Rank-N-Contrast (RNC), a framework that learns continuous representations for regression by contrasting samples against each other based on their rankings in the target space. We demonstrate, theoretically and empirically, that RNC guarantees the desired order of learned representations in accordance with the target orders, enjoying not only better performance but also significantly improved robustness, efficiency, and generalization. Extensive experiments using five real-world regression datasets that span computer vision, human-computer interaction, and healthcare verify that RNC achieves state-of-the-art performance, highlighting its intriguing properties including better data efficiency, robustness to spurious targets and data corruptions, and generalization to distribution shifts.

Selective classification allows a machine learning model to reject some hard inputs and thus improve the reliability of its predictions. In this area, the ensemble method is powerful in practice, but there has been no solid analysis on why the ensemble method works. Inspired by an interesting empirical result that the improvement of the ensemble largely comes from top-ambiguity samples where its member models diverge, we prove that, based on some assumptions, the ensemble has a lower selective risk than the member model for any coverage within a range. The proof is nontrivial since the selective risk is a non-convex function of the model prediction. The assumptions and the theoretical results are supported by systematic experiments on both computer vision and natural language processing tasks.

The use of non-Cartesian grids is a niche but important topic in sub-fields of the numerical sciences such as simulation and scientific visualization. However, non-Cartesian approaches are virtually unexplored in machine learning. This is likely due to the difficulties in the representation of data on non-Cartesian domains and the lack of support for standard machine learning operations on non-Cartesian data. This paper proposes a new data structure called the lattice tensor which generalizes traditional tensor spatio-temporal operations to lattice tensors, enabling the use of standard machine learning algorithms on non-Cartesian data. However, data need not reside on a non-Cartesian structure, we use non-Dyadic downsampling schemes to bring Cartesian data into a non-Cartesian space for further processing. We introduce a software library that implements the lattice tensor container (with some common machine learning operations), and demonstrate its effectiveness. Our method provides a general framework for machine learning on non-Cartesian domains, addressing the challenges mentioned above and filling a gap in the current literature.

Engineering design problems frequently require solving systems of partial differential equations with boundary conditions specified on object geometries in the form of a triangular mesh. These boundary geometries are provided by a designer and are problem dependent. The efficiency of the design process greatly benefits from fast turnaround times when repeatedly solving PDEs on various geometries. However, most current work that uses machine learning to speed up the solution process relies heavily on a fixed parameterization of the geometry, which cannot be changed after training. This severely limits the possibility of reusing a trained model across a variety of design problems. In this work, we propose a novel neural operator architecture which accepts boundary geometry, in the form of triangular meshes, as input and produces an approximate solution to a given PDE as output. Once trained, the model can be used to rapidly estimate the PDE solution over a new geometry, without the need for retraining or representation of the geometry to a pre-specified parameterization.

Visual object tracking (VOT) is one of the most fundamental tasks in computer vision community. State-of-the-art VOT trackers extract positive and negative examples that are used to guide the tracker to distinguish the object from the background. In this paper, we show that this characteristic can be exploited to introduce new threats and hence propose a simple yet effective poison-only backdoor attack. To be specific, we poison a small part of the training data by attaching a predefined trigger pattern to the background region of each video frame, so that the trigger appears almost exclusively in the extracted negative examples. To the best of our knowledge, this is the first work that reveals the threat of poison-only backdoor attack on VOT trackers. We experimentally show that our backdoor attack can significantly degrade the performance of both two-stream Siamese and one-stream Transformer trackers on the poisoned data while gaining comparable performance with the benign trackers on the clean data.