mtybilly/Instruct2DS huggingface dataset:
Context-PIPs: Persistent Independent Particles Demands Spatial Context Features
Authors: Zhaoyang Huang, Xiaoyu Shi, Yitong Dong, Yijin Li, Hongsheng Li Weikang Bian
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We tackle the problem of Persistent Independent Particles (PIPs), also called Tracking Any Point (TAP), in videos, which specifically aims at estimating persistent long-term trajectories of query points in videos. Previous methods attempted to estimate these trajectories independently to incorporate longer image sequences, therefore, ignoring the potential benefits of incorporating spatial context features. We argue that independent video point tracking also demands spatial context features. To this end, we propose a novel framework Context-PIPs, which effectively improves point trajectory accuracy by aggregating spatial context features in videos. Context-PIPs contains two main modules: 1) a SOurse Feature Enhancement (SOFE) module, and 2) a TArget Feature Aggregation (TAFA) module. Context-PIPs significantly improves PIPs all-sided, reducing 11.4\% Average Trajectory Error of Occluded Points (ATE-Occ) on CroHD and increasing 11.8\% Average Percentage of Correct Keypoint (A-PCK) on TAP-Vid-Kinetics. Demos are available at \url{https://wkbian.github.io/Projects/Context-PIPs/}.
GloptiNets: Scalable Non-Convex Optimization with Certificates
Authors: Julien Mairal, Alessandro Rudi Gaspard Beugnot
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We present a novel approach to non-convex optimization with certificates, which handles smooth functions on the hypercube or on the torus. Unlike traditional methods that rely on algebraic properties, our algorithm exploits the regularity of the target function intrinsic in the decay of its Fourier spectrum. By defining a tractable family of models, we allow {\em at the same time} to obtain precise certificates and to leverage the advanced and powerful computational techniques developed to optimize neural networks. In this way the scalability of our approach is naturally enhanced by parallel computing with GPUs. Our approach, when applied to the case of polynomials of moderate dimensions but with thousands of coefficients, outperforms the state-of-the-art optimization methods with certificates, as the ones based on Lasserre's hierarchy, addressing problems intractable for the competitors.
Ethical Considerations for Responsible Data Curation
Authors: Dora Zhao, William Thong, Apostolos Modas, Orestis Papakyriakopoulos, Alice Xiang Jerone Andrews
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Human-centric computer vision (HCCV) data curation practices often neglect privacy and bias concerns, leading to dataset retractions and unfair models. HCCV datasets constructed through nonconsensual web scraping lack crucial metadata for comprehensive fairness and robustness evaluations. Current remedies are post hoc, lack persuasive justification for adoption, or fail to provide proper contextualization for appropriate application. Our research focuses on proactive, domain-specific recommendations, covering purpose, privacy and consent, and diversity, for curating HCCV evaluation datasets, addressing privacy and bias concerns. We adopt an ante hoc reflective perspective, drawing from current practices, guidelines, dataset withdrawals, and audits, to inform our considerations and recommendations.
Meta-Adapter: An Online Few-shot Learner for Vision-Language Model
Authors: Lin Song, Ruoyi Xue, Hang Wang, Hongbin Sun, Yixiao Ge, Ying Shan cheng cheng
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The contrastive vision-language pre-training, known as CLIP, demonstrates remarkable potential in perceiving open-world visual concepts, enabling effective zero-shot image recognition.  Nevertheless, few-shot learning methods based on CLIP typically require offline fine-tuning of the parameters on few-shot samples, resulting in longer inference time and the risk of overfitting in certain domains.  To tackle these challenges, we propose the Meta-Adapter, a lightweight residual-style adapter, to refine the CLIP features guided by the few-shot samples in an online manner.  With a few training samples, our method can enable effective few-shot learning capabilities and generalize to unseen data or tasks without additional fine-tuning, achieving competitive performance and high efficiency.  Without bells and whistles, our approach outperforms the state-of-the-art online few-shot learning method by an average of 3.6\% on eight image classification datasets with higher inference speed.  Furthermore, our model is simple and flexible, serving as a plug-and-play module directly applicable to downstream tasks.  Without further fine-tuning, Meta-Adapter obtains notable performance improvements in open-vocabulary object detection and segmentation tasks.
Taming Local Effects in Graph-based Spatiotemporal Forecasting
Authors: Ivan Marisca, Daniele Zambon, Cesare Alippi Andrea Cini
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Spatiotemporal graph neural networks have shown to be effective in time series forecasting applications, achieving better performance than standard univariate predictors in several settings. These architectures take advantage of a graph structure and relational inductive biases to learn a single (global) inductive model to predict any number of the input time series, each associated with a graph node. Despite the gain achieved in computational and data efficiency w.r.t. fitting a set of local models, relying on a single global model can be a limitation whenever some of the time series are generated by a different spatiotemporal stochastic process. The main objective of this paper is to understand the interplay between globality and locality in graph-based spatiotemporal forecasting, while contextually proposing a methodological framework to rationalize the practice of including trainable node embeddings in such architectures. We ascribe to trainable node embeddings the role of amortizing the learning of specialized components. Moreover, embeddings allow for 1) effectively combining the advantages of shared message-passing layers with node-specific parameters and 2) efficiently transferring the learned model to new node sets. Supported by strong empirical evidence, we provide insights and guidelines for specializing graph-based models to the dynamics of each time series and show how this aspect plays a crucial role in obtaining accurate predictions.
Latent Space Translation via Semantic Alignment
Authors: Luca Moschella, Antonio Norelli, Marco Fumero, Francesco Locatello, Emanuele Rodolà Valentino Maiorca
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: While different neural models often exhibit latent spaces that are alike when exposed to semantically related data, this intrinsic similarity is not always immediately discernible. Towards a better understanding of this phenomenon, our work shows how representations learned from these neural modules can be translated between different pre-trained networks via simpler transformations than previously thought. An advantage of this approach is the ability to estimate these transformations using standard, well-understood algebraic procedures that have closed-form solutions. Our method directly estimates a transformation between two given latent spaces, thereby enabling effective stitching of encoders and decoders without additional training. We extensively validate the adaptability of this translation procedure in different experimental settings: across various trainings, domains, architectures (e.g., ResNet, CNN, ViT), and in multiple downstream tasks (classification, reconstruction). Notably, we show how it is possible to zero-shot stitch text encoders and vision decoders, or vice-versa, yielding surprisingly good classification performance in this multimodal setting.
A case for reframing automated medical image classification as segmentation
Authors: Mayee Chen, Khaled Saab, Kush Bhatia, Curtis Langlotz, Christopher Ré Sarah Hooper
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Image classification and segmentation are common applications of deep learning to radiology. While many tasks can be framed using either classification or segmentation, classification has historically been cheaper to label and more widely used. However, recent work has drastically reduced the cost of training segmentation networks. In light of this recent work, we reexamine the choice of training classification vs. segmentation models. First, we use an information theoretic approach to analyze why segmentation vs. classification models may achieve different performance on the same dataset and overarching task. We then implement multiple methods for using segmentation models to classify medical images, which we call segmentation-for-classification, and compare these methods against traditional classification on three retrospective datasets. We use our analysis and experiments to summarize the benefits of switching from segmentation to classification, including: improved sample efficiency, enabling improved performance with fewer labeled images (up to an order of magnitude lower), on low-prevalence classes, and on certain rare subgroups (up to 161.1\% improved recall); improved robustness to spurious correlations (up to 44.8\% improved robust AUROC); and improved model interpretability, evaluation, and error analysis.
Efficient Policy Adaptation with Contrastive Prompt Ensemble for Embodied Agents
Authors: Woo Kyung Kim, SeungHyun Kim, Honguk Woo wonje choi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: For embodied reinforcement learning (RL) agents interacting with the environment, it is desirable to have rapid policy adaptation to unseen visual observations, but achieving zero-shot adaptation capability is considered as a challenging problem in the RL context. To address the problem, we present a novel contrastive prompt ensemble (ConPE) framework which utilizes a pretrained vision-language model and a set of visual prompts, thus enables efficient policy learning and adaptation upon a wide range of environmental and physical changes encountered by embodied agents. Specifically, we devise a guided-attention-based ensemble approach with multiple visual prompts on the vision-language model to construct robust state representations. Each prompt is contrastively learned in terms of an individual domain factors that significantly affects the agent's egocentric perception and observation. For a given task, the attention-based ensemble and policy are jointly learned so that the resulting state representations not only generalize to various domains but are also optimized for learning the task. Through experiments, we show that ConPE outperforms other state-of-the-art algorithms for several embodied agent tasks including navigation in AI2THOR, manipulation in Metaworld, and autonomous driving in CARLA, while also improving the sample efficiency of policy learning and adaptation.
Improvements on Uncertainty Quantification for Node Classification via Distance Based Regularization
Authors: Linlin Yu, Yifei Lou, Feng Chen Russell Hart
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Deep neural networks have achieved significant success in the last decades, but they are not well-calibrated and often produce unreliable predictions. A large number of literature relies on uncertainty quantification to evaluate the reliability of a learning model, which is particularly important for applications of out-of-distribution (OOD) detection and misclassification detection. We are interested in uncertainty quantification for interdependent node-level classification. We start our analysis based on graph posterior networks (GPNs) that optimize the uncertainty cross-entropy (UCE)-based loss function. We describe the theoretical limitations of the widely-used UCE loss. To alleviate the identified drawbacks, we propose a distance-based regularization that encourages clustered OOD nodes to remain clustered in the latent space. We conduct extensive comparison experiments on eight standard datasets and demonstrate that the proposed regularization outperforms the state-of-the-art in both OOD detection and misclassification detection.
Efficient Learning of Linear Graph Neural Networks via Node Subsampling
Authors: Ilan Shomorony, Han Zhao Seiyun Shin
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Graph Neural Networks (GNNs) are a powerful class of machine learning models with applications in recommender systems, drug discovery, social network analysis, and computer vision. One challenge with their implementation is that GNNs often take large-scale graphs as inputs, which imposes significant computational/storage costs in the training and testing phases. In particular, the message passing operations of a GNN require multiplication of the graph adjacency matrix $A \in \mathbb{R}^{n \times n}$ and the data matrix $X \in \mathbb{R}^{n \times d}$, and the $O(n^2 d)$ time complexity can be prohibitive for large $n$. Thus, a natural question is whether it is possible to perform the GNN operations in (quasi-)linear time by avoiding the full computation of $A X$. To study this question, we consider the setting of a regression task on a two-layer Linear Graph Convolutional Network (GCN). We develop an efficient training algorithm based on (1) performing node subsampling, (2) estimating the leverage scores of $A X$ based on the subsampled graph, and (3) performing leverage score sampling on $A X$. We show that our proposed scheme learns the regression model observing only $O(nd\epsilon^{-2}\log n)$ entries of $A$ in time $O(nd^2 \epsilon^{-2}\log n)$, with the guarantee that the learned weights deviate by at most $\epsilon$ under the $\ell_2$ norm from the model learned using the entire adjacency matrix $A$. We present empirical results for regression problems on real-world graphs and show that our algorithm significantly outperforms other baseline sampling strategies that exploit the same number of observations.
DPM-Solver-v3: Improved Diffusion ODE Solver with Empirical Model Statistics
Authors: Cheng Lu, Jianfei Chen, Jun Zhu Kaiwen Zheng
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose \textit{DPM-Solver-v3}, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call \textit{empirical model statistics}. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5$\sim$10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%$\sim$30\% compared to previous state-of-the-art training-free methods. Code is available at \url{https://github.com/thu-ml/DPM-Solver-v3}.
Active Bipartite Ranking
Authors: Vincent Laurent, Stephan Clémençon James Cheshire
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this paper, we develop an active learning framework for the bipartite ranking problem.Motivated by numerous applications, ranging from supervised anomaly detection to credit-scoring through the design of medical diagnosis support systems, and usually formulated as the problem of optimizing (a scalar summary of) the ROC curve, bipartite ranking has been the subject of much attention in the passive context. Various dedicated algorithms have been recently proposed and studied by the machine-learning community. In contrast, active bipartite ranking rule is poorly documented in the literature. Due to its global nature, a strategy for labeling sequentially data points that are difficult to rank w.r.t. to the others is required. This learning task is much more complex than binary classification, for which many active algorithms have been designed. It is the goal of this article to provide a rigorous formulation of such a selective sampling approach. We propose a dedicated algorithm, referred to as active-rank, which aims to minimise the distance between the ROC curve of the ranking function built and the optimal one, w.r.t. the sup norm. We show that, for a fixed confidence level $\epsilon$ and probability $\delta$,  active-rank is PAC$(\epsilon,\delta)$. In addition, we provide a problem dependent upper bound on the expected sampling time of  active-rank and also demonstrate a problem dependent lower bound on the expected sampling time of any PAC$(\epsilon,\delta)$ algorithm. Beyond the theoretical analysis carried out, numerical results are presented, providing strong empirical evidence of the performance of the algorithm proposed, which compares favorably with more naive approaches.
Are Emergent Abilities of Large Language Models a Mirage?
Authors: Brando Miranda, Sanmi Koyejo Rylan Schaeffer
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent work claims that large language models display \textit{emergent abilities}, abilities not present in smaller-scale models that are present in larger-scale models.What makes emergent abilities intriguing is two-fold: their \textit{sharpness}, transitioning seemingly instantaneously from not present to present, and their \textit{unpredictability}, appearing at seemingly unforeseeable model scales.Here, we present an alternative explanation for emergent abilities: that for a particular task and model family, when analyzing fixed model outputs, emergent abilities appear due the researcher’s choice of metric rather than due to fundamental changes in model behavior with scale. Specifically, nonlinear or discontinuous metrics produce apparent emergent abilities, whereas linear or continuous metrics produce smooth, continuous, predictable changes in model performance.We present our alternative explanation in a simple mathematical model, then test it in three complementary ways: we (1) make, test and confirm three predictions on the effect of metric choice using the InstructGPT/GPT-3 family on tasks with claimed emergent abilities, (2) make, test and confirm two predictions about metric choices in a meta-analysis of emergent abilities on BIG-Bench; and (3) show how to choose metrics to produce never-before-seen seemingly emergent abilities in multiple vision tasks across diverse deep networks.Via all three analyses, we provide evidence that alleged emergent abilities evaporate with different metrics or with better statistics, and may not be a fundamental property of scaling AI models.
Reward-agnostic Fine-tuning: Provable Statistical Benefits of Hybrid Reinforcement Learning
Authors: Wenhao Zhan, Jason Lee, Yuejie Chi, Yuxin Chen Gen Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This paper studies tabular reinforcement learning (RL) in the hybrid setting, which assumes access to both an offline dataset and online interactions with the unknown environment. A central question boils down to how to efficiently utilize online data to strengthen and complement the offline dataset and enable effective policy fine-tuning. Leveraging recent advances in reward-agnostic exploration and offline RL, we design a three-stage hybrid RL algorithm that beats the best of both worlds --- pure offline RL and pure online RL --- in terms of sample complexities. The proposed algorithm does not require any reward information during data collection. Our theory is developed based on a new notion called single-policy partial concentrability, which captures the trade-off between distribution mismatch and miscoverage and guides the interplay between offline and online data.
The Exact Sample Complexity Gain from Invariances for Kernel Regression
Authors: Stefanie Jegelka Behrooz Tahmasebi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In practice, encoding invariances into models improves sample complexity. In this work, we study this phenomenon from a theoretical perspective. In particular, we provide minimax optimal rates for kernel ridge regression on compact manifolds, with a target function that is invariant to a group action on the manifold. Our results hold for any smooth compact Lie group action, even groups of positive dimension. For a finite group, the gain effectively multiplies the number of samples by the group size. For groups of positive dimension, the gain is observed by a reduction in the manifold's dimension, in addition to a factor proportional to the volume of the quotient space. Our proof takes the viewpoint of differential geometry, in contrast to the more common strategy of using invariant polynomials. This new geometric viewpoint on learning with invariances may be of independent interest.
FaceDNeRF: Semantics-Driven Face Reconstruction, Prompt Editing and Relighting with Diffusion Models
Authors: Tianyuan DAI, Yanbo Xu, Yu-Wing Tai, Chi-Keung Tang Hao ZHANG
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The ability to create high-quality 3D faces from a single image has become increasingly important with wide applications in video conferencing, AR/VR, and advanced video editing in movie industries. In this paper, we propose Face Diffusion NeRF (FaceDNeRF), a new generative method to reconstruct high-quality Face NeRFs from single images, complete with semantic editing and relighting capabilities. FaceDNeRF utilizes high-resolution 3D GAN inversion and expertly trained 2D latent-diffusion model, allowing users to manipulate and construct Face NeRFs in zero-shot learning without the need for explicit 3D data. With carefully designed illumination and identity preserving loss, as well as multi-modal pre-training, FaceDNeRF offers users unparalleled control over the editing process enabling them to create and edit face NeRFs using just single-view images, text prompts, and explicit target lighting. The advanced features of FaceDNeRF have been designed to produce more impressive results than existing 2D editing approaches that rely on 2D segmentation maps for editable attributes. Experiments show that our FaceDNeRF achieves exceptionally realistic results and unprecedented flexibility in editing compared with state-of-the-art 3D face reconstruction and editing methods. Our code will be available at https://github.com/BillyXYB/FaceDNeRF.
Chanakya: Learning Runtime Decisions for Adaptive Real-Time Perception
Authors: Vaibhav Balloli, Akshay Nambi, Aditya Singh, Tanuja Ganu Anurag Ghosh
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Real-time perception requires planned resource utilization. Computational planning in real-time perception is governed by two considerations -- accuracy and latency. There exist run-time decisions (e.g. choice of input resolution) that induce tradeoffs affecting performance on a given hardware, arising from intrinsic (content, e.g. scene clutter) and extrinsic (system, e.g. resource contention) characteristics. Earlier runtime execution frameworks employed rule-based decision algorithms and operated with a fixed algorithm latency budget to balance these concerns, which is sub-optimal and inflexible. We propose Chanakya, a learned approximate execution framework that naturally derives from the streaming perception paradigm, to automatically learn decisions induced by these tradeoffs instead. Chanakya is trained via novel rewards balancing accuracy and latency implicitly, without approximating either objectives. Chanakya simultaneously considers intrinsic and extrinsic context, and predicts decisions in a flexible manner. Chanakya, designed with low overhead in mind, outperforms state-of-the-art static and dynamic execution policies on public datasets on both server GPUs and edge devices.
RoboCLIP: One Demonstration is Enough to Learn Robot Policies
Authors: Jesse Zhang, Séb Arnold, Karl Pertsch, Erdem Bıyık, Dorsa Sadigh, Chelsea Finn, Laurent Itti Sumedh Sontakke
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Reward specification is a notoriously difficult problem in reinforcement learning, requiring extensive expert supervision to design robust reward functions. Imitation learning (IL) methods attempt to circumvent these problems by utilizing expert demonstrations instead of using an extrinsic reward function but typically require a large number of in-domain expert demonstrations. Inspired by advances in the field of Video-and-Language Models (VLMs), we present RoboCLIP, an online imitation learning method that uses a single demonstration (overcoming the large data requirement) in the form of a video demonstration or a textual description of the task to generate rewards without manual reward function design. Additionally, RoboCLIP can also utilize out-of-domain demonstrations, like videos of humans solving the task for reward generation, circumventing the need to have the same demonstration and deployment domains. RoboCLIP utilizes pretrained VLMs without any finetuning for reward generation. Reinforcement learning agents trained with RoboCLIP rewards demonstrate 2-3 times higher zero-shot performance than competing imitation learning methods on downstream robot manipulation tasks, doing so using only one video/text demonstration. Visit our website at https://sites.google.com/view/roboclip/home for experiment videos.
Contrast Everything: A Hierarchical Contrastive Framework for Medical Time-Series
Authors: Yu Han, Haishuai Wang, Xiang Zhang Yihe Wang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Contrastive representation learning is crucial in medical time series analysis as it alleviates dependency on labor-intensive, domain-specific, and scarce expert annotations. However, existing contrastive learning methods primarily focus on one single data level, which fails to fully exploit the intricate nature of medical time series. To address this issue, we present COMET, an innovative hierarchical framework that leverages data consistencies at all inherent levels in medical time series. Our meticulously designed model systematically captures data consistency from four potential levels: observation, sample, trial, and patient levels. By developing contrastive loss at multiple levels, we can learn effective representations that preserve comprehensive data consistency, maximizing information utilization in a self-supervised manner. We conduct experiments in the challenging patient-independent setting. We compare COMET against six baselines using three diverse datasets, which include ECG signals for myocardial infarction and EEG signals for Alzheimer’s and Parkinson’s diseases. The results demonstrate that COMET consistently outperforms all baselines, particularly in setup with 10% and 1% labeled data fractions across all datasets. These results underscore the significant impact of our framework in advancing contrastive representation learning techniques for medical time series. The source code is available at https://github.com/DL4mHealth/COMET.
Importance-aware Co-teaching for Offline Model-based Optimization
Authors: Can (Sam) Chen, Zixuan Liu, Willie Neiswanger, Xue (Steve) Liu Ye Yuan
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Offline model-based optimization aims to find a design that maximizes a property of interest using only an offline dataset, with applications in robot, protein, and molecule design, among others. A prevalent approach is gradient ascent, where a proxy model is trained on the offline dataset and then used to optimize the design. This method suffers from an out-of-distribution issue, where the proxy is not accurate for unseen designs. To mitigate this issue, we explore using a pseudo-labeler to generate valuable data for fine-tuning the proxy. Specifically, we propose $\textit{\textbf{I}mportance-aware \textbf{C}o-\textbf{T}eaching for Offline Model-based Optimization}~(\textbf{ICT})$. This method maintains three symmetric proxies with their mean ensemble as the final proxy, and comprises two steps. The first step is $\textit{pseudo-label-driven co-teaching}$. In this step, one proxy is iteratively selected as the pseudo-labeler for designs near the current optimization point, generating pseudo-labeled data.  Subsequently, a co-teaching process identifies small-loss samples as valuable data and exchanges them between the other two proxies for fine-tuning, promoting knowledge transfer.  This procedure is repeated three times, with a different proxy chosen as the pseudo-labeler each time, ultimately enhancing the ensemble performance.To further improve accuracy of pseudo-labels, we perform a secondary step of $\textit{meta-learning-based sample reweighting}$,which assigns importance weights to samples in the pseudo-labeled dataset and updates them via meta-learning. ICT achieves state-of-the-art results across multiple design-bench tasks, achieving the best mean rank $3.1$ and median rank $2$ among $15$ methods.Our source code can be accessed here.
Large Language Model as Attributed Training Data Generator: A Tale of Diversity and Bias
Authors: Yuchen Zhuang, Jieyu Zhang, Yu Meng, Alexander J Ratner, Ranjay Krishna, Jiaming Shen, Chao Zhang Yue Yu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Large language models (LLMs) have been recently leveraged as training data generators for various natural language processing (NLP) tasks. While previous research has explored different approaches to training models using generated data, they generally rely on simple class-conditional prompts, which may limit the diversity of the generated data and inherit systematic biases of LLM. Thus, we investigate training data generation with diversely attributed prompts (e.g., specifying attributes like length and style), which have the potential to yield diverse and attributed generated data. Our investigation focuses on datasets with high cardinality and diverse domains, wherein we demonstrate that attributed prompts outperform simple class-conditional prompts in terms of the resulting model's performance. Additionally, we present a comprehensive empirical study on data generation encompassing vital aspects like bias, diversity, and efficiency, and highlight three key observations: firstly, synthetic datasets generated by simple prompts exhibit significant biases, such as regional bias; secondly, attribute diversity plays a pivotal role in enhancing model performance; lastly, attributed prompts achieve the performance of simple class-conditional prompts while utilizing only 5\% of the querying cost of ChatGPT associated with the latter. The data and code are available on {\url{https://github.com/yueyu1030/AttrPrompt}}.
GraphPatcher: Mitigating Degree Bias for Graph Neural Networks via Test-time Augmentation
Authors: Tong Zhao, Wenhao Yu, Neil Shah, Yanfang Ye Mingxuan Ju
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent studies have shown that graph neural networks (GNNs) exhibit strong biases towards the node degree: they usually perform satisfactorily on high-degree nodes with rich neighbor information but struggle with low-degree nodes. Existing works tackle this problem by deriving either designated GNN architectures or training strategies specifically for low-degree nodes. Though effective, these approaches unintentionally create an artificial out-of-distribution scenario, where models mainly or even only observe low-degree nodes during the training, leading to a downgraded performance for high-degree nodes that GNNs originally perform well at. In light of this, we propose a test-time augmentation framework, namely GraphPatcher, to enhance test-time generalization of any GNNs on low-degree nodes. Specifically, GraphPatcher iteratively generates virtual nodes to patch artificially created low-degree nodes via corruptions, aiming at progressively reconstructing target GNN's predictions over a sequence of increasingly corrupted nodes. Through this scheme, GraphPatcher not only learns how to enhance low-degree nodes (when the neighborhoods are heavily corrupted) but also preserves the original superior performance of GNNs on high-degree nodes (when lightly corrupted). Additionally, GraphPatcher is model-agnostic and can also mitigate the degree bias for either self-supervised or supervised GNNs. Comprehensive experiments are conducted over seven benchmark datasets and GraphPatcher consistently enhances common GNNs' overall performance by up to 3.6% and low-degree performance by up to 6.5%, significantly outperforming state-of-the-art baselines. The source code is publicly available at https://github.com/jumxglhf/GraphPatcher.
Optimal privacy guarantees for a relaxed threat model: Addressing sub-optimal adversaries in differentially private machine learning
Authors: Alexander Ziller, Stefan Kolek, Anneliese Riess, Daniel Rueckert Georgios Kaissis
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Differentially private mechanisms restrict the membership inference capabilities of powerful (optimal) adversaries against machine learning models. Such adversaries are rarely encountered in practice. In this work, we examine a more realistic threat model relaxation, where (sub-optimal) adversaries lack access to the exact model training database, but may possess related or partial data. We then formally characterise and experimentally validate adversarial membership inference capabilities in this setting in terms of hypothesis testing errors. Our work helps users to interpret the privacy properties of sensitive data processing systems under realistic threat model relaxations and choose appropriate noise levels for their use-case.
Stochastic Approximation Algorithms for Systems of Interacting Particles
Authors: Ya-Ping Hsieh, Andreas Krause Mohammad Reza Karimi Jaghargh
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Interacting particle systems have proven highly successful in various machinelearning tasks, including approximate Bayesian inference and neural network optimization. However, the analysis of thesesystems often relies on the simplifying assumption of the \emph{mean-field} limit, where particlenumbers approach infinity and infinitesimal step sizes are used. In practice, discrete time steps,finite particle numbers, and complex integration schemes are employed, creating a theoretical gapbetween continuous-time and discrete-time processes. In this paper, we present a novel frameworkthat establishes a precise connection between these discrete-time schemes and their correspondingmean-field limits in terms of convergence properties and asymptotic behavior. By adopting a dynamical system perspective, our framework seamlessly integrates various numerical schemes that are typically analyzed independently. For example, our framework provides a unified treatment of optimizing an infinite-width two-layer neural network and sampling via Stein Variational Gradient descent, which were previously studied in isolation.
Provable Guarantees for Neural Networks via Gradient Feature Learning
Authors: Junyi Wei, Yingyu Liang Zhenmei Shi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural networks have achieved remarkable empirical performance, while the current theoretical analysis is not adequate for understanding their success, e.g., the Neural Tangent Kernel approach fails to capture their key feature learning ability, while recent analyses on feature learning are typically problem-specific. This work proposes a unified analysis framework for two-layer networks trained by gradient descent. The framework is centered around the principle of feature learning from gradients, and its effectiveness is demonstrated by applications in several prototypical problems, such as mixtures of Gaussians and parity functions.The framework also sheds light on interesting network learning phenomena such as feature learning beyond kernels and the lottery ticket hypothesis.
Binary Radiance Fields
Authors: Jaesik Park Seungjoo Shin
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this paper, we propose \textit{binary radiance fields} (BiRF), a storage-efficient radiance field representation employing binary feature encoding in a format of either $+1$ or $-1$. This binarization strategy lets us represent the feature grid with highly compact feature encoding and a dramatic reduction in storage size. Furthermore, our 2D-3D hybrid feature grid design enhances the compactness of feature encoding as the 3D grid includes main components while 2D grids capture details. In our experiments, binary radiance field representation successfully outperforms the reconstruction performance of state-of-the-art (SOTA) storage-efficient radiance field models with lower storage allocation. In particular, our model achieves impressive results in static scene reconstruction, with a PSNR of 32.03 dB for Synthetic-NeRF scenes, 34.48 dB for Synthetic-NSVF scenes, 28.20 dB for Tanks and Temples scenes while only utilizing 0.5 MB of storage space, respectively. We hope the proposed binary radiance field representation will make radiance fields more accessible without a storage bottleneck.
A U-turn on Double Descent: Rethinking Parameter Counting in Statistical Learning
Authors: Alan Jeffares, Mihaela van der Schaar Alicia Curth
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Conventional statistical wisdom established a well-understood relationship between model complexity and prediction error, typically presented as a _U-shaped curve_ reflecting a transition between under- and overfitting regimes. However, motivated by the success of overparametrized neural networks, recent influential work has suggested this theory to be generally incomplete, introducing an additional regime that exhibits a second descent in test error as the parameter count $p$ grows past sample size $n$  -- a  phenomenon dubbed  _double descent_. While most attention has naturally been given to the deep-learning setting, double descent was shown to emerge more generally across non-neural models: known cases include _linear regression, trees, and boosting_. In this work, we take a closer look at the evidence surrounding these more classical statistical machine learning methods and challenge the claim that observed cases of  double descent truly extend the limits of a traditional U-shaped complexity-generalization curve therein. We show that once careful consideration is given to _what is being plotted_ on the x-axes of their double descent plots, it becomes apparent that there are implicitly multiple, distinct complexity axes along which the parameter count grows. We demonstrate that the second descent appears exactly (and _only_) when and where the transition between these underlying axes occurs, and that its location is thus _not_ inherently tied to the interpolation threshold $p=n$. We then gain further insight by adopting a classical nonparametric statistics perspective. We interpret the investigated methods as _smoothers_ and propose a generalized measure for the _effective_ number of parameters they use _on unseen examples_, using which we find that their apparent double descent curves do indeed fold back into more traditional convex shapes -- providing a resolution to the ostensible tension between double descent and traditional statistical intuition.
FABind: Fast and Accurate Protein-Ligand Binding
Authors: Kaiyuan Gao, Lijun Wu, Jinhua Zhu, Yingce Xia, Shufang Xie, Tao Qin, Kun He, Tie-Yan Liu, Rui Yan Qizhi Pei
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose FABind, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding.  FABind incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed FABind demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at https://github.com/QizhiPei/FABind.
Geometric Transformer with Interatomic Positional Encoding
Authors: Shaoning Li, Tong Wang, Bin Shao, Nanning Zheng, Tie-Yan Liu Yusong Wang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The widespread adoption of Transformer architectures in various data modalities has opened new avenues for the applications in molecular modeling. Nevertheless, it remains elusive that whether the Transformer-based architecture can do molecular modeling as good as equivariant GNNs. In this paper, by designing Interatomic Positional Encoding (IPE) thatparameterizes atomic environments as Transformer's positional encodings,we propose Geoformer, a novel geometric Transformer to effectively model molecular structures for various molecular property prediction. We evaluate Geoformer on several benchmarks, including the QM9 dataset and the recently proposed Molecule3D dataset. Compared with both Transformers and equivariant GNN models, Geoformer outperforms the state-of-the-art (SoTA) algorithms on QM9, and achieves the best performance on Molecule3D for both random and scaffold splits.By introducing IPE, Geoformer paves the way for molecular geometric modeling based on Transformer architecture.Codes are available at https://github.com/microsoft/AI2BMD/tree/Geoformer.
A Diffusion-Model of Joint Interactive Navigation
Authors: Jonathan Lavington, Yunpeng Liu, Vasileios Lioutas, Justice Sefas, Xiaoxuan Liang, Dylan Green, Setareh Dabiri, Berend Zwartsenberg, Adam Scibior, Frank Wood Matthew Niedoba
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Simulation of autonomous vehicle systems requires that simulated traffic participants exhibit diverse and realistic behaviors. The use of prerecorded real-world traffic scenarios in simulation ensures realism but the rarity of safety critical events makes large scale collection of driving scenarios expensive. In this paper, we present DJINN -- a diffusion based method of generating traffic scenarios. Our approach jointly diffuses the trajectories of all agents, conditioned on a flexible set of state observations from the past, present, or future. On popular trajectory forecasting datasets, we report state of the art performance on joint trajectory metrics. In addition, we demonstrate how DJINN flexibly enables direct test-time sampling from a variety of valuable conditional distributions including goal-based sampling, behavior-class sampling, and scenario editing.
Diversifying Spatial-Temporal Perception for Video Domain Generalization
Authors: Jia-Run Du, Yipeng Gao, Jiaming Zhou, Wei-Shi Zheng Kun-Yu Lin
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Video domain generalization aims to learn generalizable video classification models for unseen target domains by training in a source domain.A critical challenge of video domain generalization is to defend against the heavy reliance on domain-specific cues extracted from the source domain when recognizing target videos. To this end, we propose to perceive diverse spatial-temporal cues in videos, aiming to discover potential domain-invariant cues in addition to domain-specific cues. We contribute a novel model named Spatial-Temporal Diversification Network (STDN), which improves the diversity from both space and time dimensions of video data. First, our STDN proposes to discover various types of spatial cues within individual frames by spatial grouping. Then, our STDN proposes to explicitly model spatial-temporal dependencies between video contents at multiple space-time scales by spatial-temporal relation modeling. Extensive experiments on three benchmarks of different types demonstrate the effectiveness and versatility of our approach.
Conformal Prediction for Time Series with Modern Hopfield Networks
Authors: Martin Gauch, Daniel Klotz, Sepp Hochreiter Andreas Auer
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: To quantify uncertainty, conformal prediction methods are gaining continuously more interest and have already been successfully applied to various domains. However, they are difficult to apply to time series as the autocorrelative structure of time series violates basic assumptions required by conformal prediction. We propose HopCPT, a novel conformal prediction approach for time series that not only copes with temporal structures but leverages them. We show that our approach is theoretically well justified for time series where temporal dependencies are present. In experiments, we demonstrate that our new approach outperforms state-of-the-art conformal prediction methods on multiple real-world time series datasets from four different domains.