NeurIPS 2023 Papers

Extensive experiments have gradually revealed the potential performance bottleneck of modeling Combinatorial Optimization (CO) solving as neural solution prediction tasks. The neural networks, in their pursuit of minimizing the average objective score across the distribution of historical problem instances, diverge from the core target of CO of seeking optimal solutions for every test instance. This calls for an effective search on each problem instance, while the model should serve to provide supporting knowledge that benefits the search. To this end, we propose T2T (Training to Testing) framework that first leverages the generative modeling to estimate the high-quality solution distribution for each instance during training, and then conducts a gradient-based search within the solution space during testing. The proposed neural search paradigm consistently leverages generative modeling, specifically diffusion, for graduated solution improvement. It disrupts the local structure of the given solution by introducing noise and reconstructs a lower-cost solution guided by the optimization objective. Experimental results on Traveling Salesman Problem (TSP) and Maximal Independent Set (MIS) show the significant superiority of T2T, demonstrating an average performance gain of 49.15% for TSP solving and 17.27% for MIS solving compared to the previous state-of-the-art.

In the last year alone, a surge of new benchmarks to measure $\textit{compositional}$ understanding of vision-language models have permeated the machine learning ecosystem. Given an image, these benchmarks probe a model's ability to identify its associated caption amongst a set of compositional distractors. Surprisingly, we find significant biases in $\textit{all}$ these benchmarks rendering them hackable. This hackability is so dire that blind models with no access to the image outperform state-of-the-art vision-language models. To remedy this rampant vulnerability, we introduce $\textit{SugarCrepe}$, a new benchmark for vision-language compositionality evaluation. We employ large language models, instead of rule-based templates used in previous benchmarks, to generate fluent and sensical hard negatives, and utilize an adversarial refinement mechanism to maximally reduce biases. We re-evaluate state-of-the-art models and recently proposed compositionality inducing strategies, and find that their improvements were hugely overestimated, suggesting that more innovation is needed in this important direction. We release $\textit{SugarCrepe}$ and the code for evaluation at: https://github.com/RAIVNLab/sugar-crepe.

Computational lithography provides algorithmic and mathematical support for resolution enhancement in optical lithography, which is the critical step in semiconductor manufacturing. The time-consuming lithography simulation and mask optimization processes limit the practical application of inverse lithography technology (ILT), a promising solution to the challenges of advanced-node lithography. Although various machine learning methods for ILT have shown promise for reducing the computational burden, this field is in lack of a dataset that can train the models thoroughly and evaluate the performance comprehensively. To boost the development of AI-driven computational lithography, we present the LithoBench dataset, a collection of circuit layout tiles for deep-learning-based lithography simulation and mask optimization. LithoBench consists of more than 120k tiles that are cropped from real circuit designs or synthesized according to the layout topologies of famous ILT testcases. The ground truths are generated by a famous lithography model in academia and an advanced ILT method. Based on the data, we provide a framework to design and evaluate deep neural networks (DNNs) with the data. The framework is used to benchmark state-of-the-art models on lithography simulation and mask optimization. We hope LithoBench can promote the research and development of computational lithography. LithoBench is available at https://anonymous.4open.science/r/lithobench-APPL.

We consider the problem of reconstructing coupled networks (e.g., biological neural networks) connecting large numbers of variables (e.g.,nerve cells), of which state evolution is governed by dissipative dynamics consisting of strong self-drive (dominants the evolution) and weak coupling-drive. The core difficulty is sparseness of coupling effect that emerges (the coupling force is significant) only momentarily and otherwise remains quiescent in time series (e.g., neuronal activity sequence). Here we learn the idea from attention mechanism to guide the classifier to make inference focusing on the critical regions of time series data where coupling effect may manifest. Specifically, attention coefficients are assigned autonomously by artificial neural networks trained to maximise the Attentive Transfer Entropy (ATEn), which is a novel generalization of the iconic transfer entropy metric. Our results show that, without any prior knowledge of dynamics, ATEn explicitly identifies areas where the strength of coupling-drive is distinctly greater than zero. This innovation substantially improves reconstruction performance for both synthetic and real directed coupling networks using data generated by neuronal models widely used in neuroscience.

Large language models (LLMs) excel at implementing code from functionality descriptions but struggle with algorithmic problems that require not only implementation but also identification of the suitable algorithm. Moreover, LLM-generated programs lack guaranteed correctness and require human verification. To address these challenges, we propose ALGO, a framework that synthesizes Algorithmic programs with LLM-Generated Oracles to guide the generation and verify their correctness. ALGO first generates a reference oracle by prompting an LLM to exhaustively enumerate all the combinations of relevant variables. This oracle is then utilized to guide an arbitrary search strategy in exploring the algorithm space and to verify the synthesized algorithms. Our study shows that the LLM-generated oracles are correct for 88% of the cases. With the oracles as verifiers, ALGO can be integrated with any existing code generation model in a model-agnostic manner to enhance its performance. Experiments show that when equipped with ALGO, we achieve an 8× better one-submission pass rate over the Codex model and a 2.6× better one-submission pass rate over CodeT, the current state-of-the-art model on CodeContests. We can also get 1.3× better pass rate over the ChatGPT Code Interpreter on unseen problems. The problem set we used for testing, the prompts we used, the verifier and solution programs, and the test cases generated by ALGO are available at https://github.com/zkx06111/ALGO.

Sparse high-dimensional functions have arisen as a rich framework to study the behavior of gradient-descent methods using shallow neural networks, and showcasing its ability to perform feature learning beyond linear models. Amongst those functions, the simplest are single-index models $f(x) = \phi( x \cdot \theta^*)$, where the labels are generated by an arbitrary non-linear link function $\phi$ of an unknown one-dimensional projection $\theta^*$ of the input data. By focusing on Gaussian data, several recent works have built a remarkable picture, where the so-called information exponent (related to the regularity of the link function) controls the required sample complexity. In essence, these tools exploit the stability and spherical symmetry of Gaussian distributions. In this work, we explore extensions of this picture beyond the Gaussian setting, where both stability or symmetry might be violated. Focusing on the planted setting where $\phi$ is known, our main results establish that Stochastic Gradient Descent recovers the unknown direction $\theta^*$ with constant probability in the high-dimensional regime, under mild assumptions that significantly extend ~[Yehudai and Shamir,20].

We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess different symmetries, which have not been completely captured by existing methods. In this work, we propose SyMat, a novel material generation approach that can capture physical symmetries of periodic material structures. SyMat generates atom types and lattices of materials through generating atom type sets, lattice lengths and lattice angles with a variational auto-encoder model. In addition, SyMat employs a score-based diffusion model to generate atom coordinates of materials, in which a novel symmetry-aware probabilistic model is used in the coordinate diffusion process. We show that SyMat is theoretically invariant to all symmetry transformations on materials and demonstrate that SyMat achieves promising performance on random generation and property optimization tasks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Pre-trained multimodal foundation models have demonstrated remarkable generalizability but pose challenges for deployment due to their large sizes. One effective approach to reducing their sizes is layerwise distillation, wherein small student models are trained to match the hidden representations of large teacher models at each layer. Motivated by our observation that certain architecture components, referred to as modules, contribute more significantly to the student's performance than others, we propose to track the contributions of individual modules by recording the loss decrement after distillation each module and choose the module with a greater contribution to distill more frequently. Such an approach can be naturally formulated as a multi-armed bandit (MAB) problem, where modules and loss decrements are considered as arms and rewards, respectively. We then develop a modified-Thompson sampling algorithm named OPTIMA to address the nonstationarity of module contributions resulting from model updating. Specifically, we leverage the observed contributions in recent history to estimate the changing contribution of each module and select modules based on these estimations to maximize the cumulative contribution. We evaluate the effectiveness of OPTIMA through distillation experiments on various multimodal understanding and image captioning tasks, using the CoCa-Large model \citep{yu2022coca} as the teacher model.

Location estimation is one of the most basic questions in parametric statistics. Suppose we have a known distribution density $f$, and we get $n$ i.i.d. samples from $f(x-\mu)$ for some unknown shift $\mu$. The task is to estimate $\mu$ to high accuracy with high probability. The maximum likelihood estimator (MLE) is known to be asymptotically optimal as $n \to \infty$, but what is possible for finite $n$? In this paper, we give two location estimators that are optimal under different criteria: 1) an estimator that has minimax-optimal estimation error subject to succeeding with probability $1-\delta$ and 2) a confidence interval estimator which, subject to its output interval containing $\mu$ with probability at least $1-\delta$, has the minimum expected squared interval width among all shift-invariant estimators. The latter construction can be generalized to minimizing the expectation of any loss function on the interval width.

The recent success of neural networks as implicit representation of data has driven growing interest in neural functionals: models that can process other neural networks as input by operating directly over their weight spaces. Nevertheless, constructing expressive and efficient neural functional architectures that can handle high-dimensional weight-space objects remains challenging. This paper uses the attention mechanism to define a novel set of permutation equivariant weight-space layers and composes them into deep equivariant models called neural functional Transformers (NFTs). NFTs respect weight-space permutation symmetries while incorporating the advantages of attention, which have exhibited remarkable success across multiple domains. In experiments processing the weights of feedforward MLPs and CNNs, we find that NFTs match or exceed the performance of prior weight-space methods. We also leverage NFTs to develop Inr2Array, a novel method for computing permutation invariant latent representations from the weights of implicit neural representations (INRs). Our proposed method improves INR classification accuracy by up to $+17\\%$ over existing methods. We provide an implementation of our layers at https://github.com/AllanYangZhou/nfn.

Large language models(LLMs) have sparked a new wave of exciting AI applications. Hosting these models at scale requires significant memory resources. One crucial memory bottleneck for the deployment stems from the context window. It is commonly recognized that model weights are memory hungry; however, the size of key-value embedding stored during the generation process (KV cache) can easily surpass the model size. The enormous size of the KV cache puts constraints on the inference batch size, which is crucial for high throughput inference workload. Inspired by an interesting observation of the attention scores, we hypothesize the persistence of importance: only pivotal tokens, which had a substantial influence at one step, will significantly influence future generations. Based on our empirical verification and theoretical analysis around this hypothesis, we propose scissorhands, a system that maintains the memory usage of the KV cache at a fixed budget without finetuning the model. In essence, Scissorhands manages the KV cache by storing the pivotal tokens with a higher probability. We validate that scissorhands reduces the inference memory usage of the KV cache by up to 5$\times$ without compromising model quality. We further demonstrate that scissorhands can be combined with 4-bit quantization, traditionally used to compress model weights, to achieve up to 20$\times$ compression.

Privacy-Preserving Action Recognition (PPAR) aims to transform raw videos into anonymous ones to prevent privacy leakage while maintaining action clues, which is an increasingly important problem in intelligent vision applications. Despite recent efforts in this task, it is still challenging to deal with novel privacy attributes and novel privacy attack models that are unavailable during the training phase. In this paper, from the perspective of meta-learning (learning to learn), we propose a novel Meta Privacy-Preserving Action Recognition (MPPAR) framework to improve both generalization abilities above (i.e., generalize to *novel privacy attributes* and *novel privacy attack models*) in a unified manner. Concretely, we simulate train/test task shifts by constructing disjoint support/query sets w.r.t. privacy attributes or attack models. Then, a virtual training and testing scheme is applied based on support/query sets to provide feedback to optimize the model's learning toward better generalization. Extensive experiments demonstrate the effectiveness and generalization of the proposed framework compared to state-of-the-arts.

The teacher-student framework, prevalent in semi-supervised semantic segmentation, mainly employs the exponential moving average (EMA) to update a single teacher's weights based on the student's. However, EMA updates raise a problem in that the weights of the teacher and student are getting coupled, causing a potential performance bottleneck. Furthermore, this problem may become more severe when training with more complicated labels such as segmentation masks but with few annotated data. This paper introduces Dual Teacher, a simple yet effective approach that employs dual temporary teachers aiming to alleviate the coupling problem for the student. The temporary teachers work in shifts and are progressively improved, so consistently prevent the teacher and student from becoming excessively close. Specifically, the temporary teachers periodically take turns generating pseudo-labels to train a student model and maintain the distinct characteristics of the student model for each epoch. Consequently, Dual Teacher achieves competitive performance on the PASCAL VOC, Cityscapes, and ADE20K benchmarks with remarkably shorter training times than state-of-the-art methods. Moreover, we demonstrate that our approach is model-agnostic and compatible with both CNN- and Transformer-based models. Code is available at https://github.com/naver-ai/dual-teacher.

Meta-reinforcement learning (meta-RL) techniques have demonstrated remarkable success in generalizing deep reinforcement learning across a range of tasks. Nevertheless, these methods often struggle to generalize beyond tasks with parametric variations. To overcome this challenge, we propose Subtask Decomposition and Virtual Training (SDVT), a novel meta-RL approach that decomposes each non-parametric task into a collection of elementary subtasks and parameterizes the task based on its decomposition. We employ a Gaussian mixture VAE to meta-learn the decomposition process, enabling the agent to reuse policies acquired from common subtasks. Additionally, we propose a virtual training procedure, specifically designed for non-parametric task variability, which generates hypothetical subtask compositions, thereby enhancing generalization to previously unseen subtask compositions. Our method significantly improves performance on the Meta-World ML-10 and ML-45 benchmarks, surpassing current state-of-the-art techniques.

We present a comprehensive solution to learn and improve text-to-image models from human preference feedback. To begin with, we build ImageReward---the first general-purpose text-to-image human preference reward model---to effectively encode human preferences. Its training is based on our systematic annotation pipeline including rating and ranking, which collects 137k expert comparisons to date. In human evaluation, ImageReward outperforms existing scoring models and metrics, making it a promising automatic metric for evaluating text-to-image synthesis. On top of it, we propose Reward Feedback Learning (ReFL), a direct tuning algorithm to optimize diffusion models against a scorer. Both automatic and human evaluation support ReFL's advantages over compared methods. All code and datasets are provided at \url{https://github.com/THUDM/ImageReward}.

We introduce EgoSchema, a very long-form video question-answering dataset, and benchmark to evaluate long video understanding capabilities of modern vision and language systems. Derived from Ego4D, EgoSchema consists of over 5000 human curated multiple choice question answer pairs, spanning over 250 hours of real video data, covering a very broad range of natural human activity and behavior. For each question, EgoSchema requires the correct answer to be selected between five given options based on a three-minute-long video clip. While some prior works have proposed video datasets with long clip lengths, we posit that merely the length of the video clip does not truly capture the temporal difficulty of the video task that is being considered. To remedy this, we introduce temporal certificate sets, a general notion for capturing the intrinsic temporal understanding length associated with a broad range of video understanding tasks & datasets. Based on this metric, we find EgoSchema to have intrinsic temporal lengths over 5.7x longer than the second closest dataset and 10x to 100x longer than any other video understanding dataset. Further, our evaluation of several current state-of-the-art video and language models shows them to be severely lacking in long-term video understanding capabilities. Even models with several billions of parameters achieve QA accuracy less than 33% (random is 20%) on the EgoSchema multi-choice question answering task, while humans achieve about 76% accuracy. We posit that EgoSchema, with its long intrinsic temporal structures and diverse complexity, would serve as a valuable evaluation probe for developing effective long-term video understanding systems in the future. Data and Zero-shot model evaluation code will all be open-sourced under the Ego4D license at http://egoschema.github.io.

Neural network-based Combinatorial Optimization (CO) methods have shown promising results in solving various NP-complete (NPC) problems without relying on hand-crafted domain knowledge. This paper broadens the current scope of neural solvers for NPC problems by introducing a new graph-based diffusion framework, namely DIFUSCO. It formulates NPC problems into a discrete {0, 1}-vector space and uses graph-based denoising diffusion models to generate high-quality solutions. Specifically, we explore diffusion models with Gaussian and Bernoulli noise, respectively, and also introduce an effective inference schedule to improve the generation quality. We evaluate our methods on two well-studied combinatorial optimization problems: Traveling Salesman Problem (TSP) and Maximal Independent Set (MIS). Experimental results show that DIFUSCO strongly outperforms the previous state-of-the-art neural solvers, improving the performance gap between ground-truth and neural solvers from 1.76% to 0.46% on TSP-500, from 2.46% to 1.17% on TSP-1000, and from 3.19% to 2.58% on TSP-10000. For the MIS problem, DIFUSCO outperforms the previous state-of-the-art neural solver on the challenging SATLIB benchmark. Our code is available at [this url](https://github.com/Edward-Sun/DIFUSCO).

Neural networks are known to be susceptible to adversarial samples: small variations of natural examples crafted to deliberately mislead the models. While they can be easily generated using gradient-based techniques in digital and physical scenarios, they often differ greatly from the actual data distribution of natural images, resulting in a trade-off between strength and stealthiness. In this paper, we propose a novel framework dubbed Diffusion-Based Projected Gradient Descent (Diff-PGD) for generating realistic adversarial samples. By exploiting a gradient guided by a diffusion model, Diff-PGD ensures that adversarial samples remain close to the original data distribution while maintaining their effectiveness. Moreover, our framework can be easily customized for specific tasks such as digital attacks, physical-world attacks, and style-based attacks. Compared with existing methods for generating natural-style adversarial samples, our framework enables the separation of optimizing adversarial loss from other surrogate losses (e.g. content/smoothness/style loss), making it more stable and controllable. Finally, we demonstrate that the samples generated using Diff-PGD have better transferability and anti-purification power than traditional gradient-based methods.

Autoregressive transformers are spectacular models for short sequences but scale poorly to long sequences such as high-resolution images, podcasts, code, or books. We proposed Megabyte, a multi-scale decoder architecture that enables end-to-end differentiable modeling of sequences of over one million bytes. Megabyte segments sequences into patches and uses a local submodel within patches and a global model between patches. This enables sub-quadratic self-attention, much larger feedforward layers for the same compute, and improved parallelism during decoding---unlocking better performance at reduced cost for both training and generation. Extensive experiments show that Megabyte allows byte-level models to perform competitively with subword models on long context language modeling, achieve state-of-the-art density estimation on ImageNet, and model audio from raw files. Together, these results establish the viability of tokenization-free autoregressive sequence modeling at scale.