mtybilly/Instruct2DS huggingface dataset:
CosNet: A Generalized Spectral Kernel Network
Authors: Pengfei Fang, Jinyue Tian, Shipeng Zhu, hui xue Yanfang Xue
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Complex-valued representation exists inherently in the time-sequential data that can be derived from the integration of harmonic waves. The non-stationary spectral kernel, realizing a complex-valued feature mapping, has shown its potential to analyze the time-varying statistical characteristics of the time-sequential data, as a result of the modeling frequency parameters. However, most existing spectral kernel-based methods eliminate the imaginary part, thereby limiting the representation power of the spectral kernel. To tackle this issue, we propose a generalized spectral kernel network, namely, \underline{Co}mplex-valued \underline{s}pectral kernel \underline{Net}work (CosNet), which includes spectral kernel mapping generalization (SKMG) module and complex-valued spectral kernel embedding (CSKE) module. Concretely, the SKMG module is devised to generalize the spectral kernel mapping in the real number domain to the complex number domain, recovering the inherent complex-valued representation for the real-valued data. Then a following CSKE module is further developed to combine the complex-valued spectral kernels and neural networks to effectively capture long-range or periodic relations of the data. Along with the CosNet, we study the effect of the complex-valued spectral kernel mapping via theoretically analyzing the bound of covering number and generalization error. Extensive experiments demonstrate that CosNet performs better than the mainstream kernel methods and complex-valued neural networks.
A Theory of Unsupervised Translation Motivated by Understanding Animal Communication
Authors: David Gruber, Adam Tauman Kalai, Orr Paradise Shafi Goldwasser
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural networks are capable of translating between languages—in some cases even between two languages where there is little or no access to parallel translations, in what is known as Unsupervised Machine Translation (UMT). Given this progress, it is intriguing to ask whether machine learning tools can ultimately enable understanding animal communication, particularly that of highly intelligentanimals. We propose a theoretical framework for analyzing UMT when no parallel translations are available and when it cannot be assumed that the source and target corpora address related subject domains or posses similar linguistic structure. Weexemplify this theory with two stylized models of language, for which our framework provides bounds on necessary sample complexity; the bounds are formally proven and experimentally verified on synthetic data. These bounds show that the error rates are inversely related to the language complexity and amount of common ground. This suggests that unsupervised translation of animal communication may be feasible if the communication system is sufficiently complex.
Adversarial Self-Training Improves Robustness and Generalization for Gradual Domain Adaptation
Authors: Weiwei Liu Lianghe Shi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Gradual Domain Adaptation (GDA), in which the learner is provided with additional intermediate domains, has been theoretically and empirically studied in many contexts. Despite its vital role in security-critical scenarios, the adversarial robustness of the GDA model remains unexplored. In this paper, we adopt the effective gradual self-training method and replace vanilla self-training with adversarial self-training (AST). AST first predicts labels on the unlabeled data and then adversarially trains the model on the pseudo-labeled distribution. Intriguingly, we find that gradual AST improves not only adversarial accuracy but also clean accuracy on the target domain. We reveal that this is because adversarial training (AT) performs better than standard training when the pseudo-labels contain a portion of incorrect labels. Accordingly, we first present the generalization error bounds for gradual AST in a multiclass classification setting. We then use the optimal value of the Subset Sum Problem to bridge the standard error on a real distribution and the adversarial error on a pseudo-labeled distribution. The result indicates that AT may obtain a tighter bound than standard training on data with incorrect pseudo-labels. We further present an example of a conditional Gaussian distribution to provide more insights into why gradual AST can improve the clean accuracy for GDA.
TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials
Authors: Gianni De Fabritiis Guillem Simeon
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.
Multi-Player Zero-Sum Markov Games with Networked Separable Interactions
Authors: Kaiqing Zhang, Asuman Ozdaglar Chanwoo Park
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study a new class of  Markov games, \textit{(multi-player) zero-sum Markov Games} with {\it Networked separable interactions} (zero-sum NMGs), to model the local interaction structure in non-cooperative multi-agent sequential decision-making. We define a zero-sum NMG as a model where {the payoffs of the auxiliary games associated with each state are zero-sum and} have some separable (i.e., polymatrix) structure across the neighbors over some interaction network. We first identify the necessary and sufficient conditions under which an MG can be presented as a zero-sum NMG, and show that the set of Markov coarse correlated equilibrium (CCE) collapses to the set of Markov Nash equilibrium (NE) in these games, in that the {product of} per-state marginalization of the former for all players yields the latter. Furthermore,  we show that finding approximate Markov \emph{stationary}  CCE  in infinite-horizon discounted zero-sum NMGs is \texttt{PPAD}-hard, unless the underlying network has a ``star topology''. Then, we propose fictitious-play-type dynamics, the classical learning dynamics in normal-form games, for zero-sum NMGs, and establish convergence guarantees to Markov stationary NE under a star-shaped network structure. Finally, in light of the hardness result, we focus on computing a Markov \emph{non-stationary} NE and provide finite-iteration guarantees for a series of value-iteration-based algorithms. We also provide numerical experiments to corroborate our theoretical results.
Continuous-Time Functional Diffusion Processes
Authors: Giulio Corallo, Simone Rossi, Markus Heinonen, Maurizio Filippone, Pietro Michiardi Giulio Franzese
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We introduce Functional Diffusion Processes (FDPs), which generalize score-based diffusion models to infinite-dimensional function spaces. FDPs require a new mathematical framework to describe the forward and backward dynamics, and several extensions to derive practical training objectives. These include infinite-dimensional versions of Girsanov theorem, in order to be able to compute an ELBO, and of the sampling theorem, in order to guarantee that functional evaluations in a countable set of points are equivalent to infinite-dimensional functions. We use FDPs to build a new breed of generative models in function spaces, which do not require specialized network architectures, and that can work with any kind of continuous data.Our results on real data show that FDPs achieve high-quality image generation, using a simple MLP architecture with orders of magnitude fewer parameters than existing diffusion models.
Knowledge-based in silico models and dataset for the comparative evaluation of mammography AI for a range of breast characteristics, lesion conspicuities and doses
Authors: Niloufar Saharkhiz, Diksha Sharma, Miguel Lago, Berkman Sahiner, Jana Delfino, Aldo Badano Elena Sizikova
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: To generate evidence regarding the safety and efficacy of artificial intelligence (AI) enabled medical devices, AI models need to be evaluated on a diverse population of patient cases, some of which may not be readily available. We propose an evaluation approach for testing medical imaging AI models that relies on in silico imaging pipelines in which stochastic digital models of human anatomy (in object space) with and without pathology are imaged using a digital replica imaging acquisition system to generate realistic synthetic image datasets. Here, we release M-SYNTH, a dataset of cohorts with four breast fibroglandular density distributions imaged at different exposure levels using Monte Carlo x-ray simulations with the publicly available Virtual Imaging Clinical Trial for Regulatory Evaluation (VICTRE) toolkit. We utilize the synthetic dataset to analyze AI model performance and find that model performance decreases with increasing breast density and increases with higher mass density, as expected. As exposure levels decrease, AI model performance drops with the highest performance achieved at exposure levels lower than the nominal recommended dose for the breast type.
Is Distance Matrix Enough for Geometric Deep Learning?
Authors: Xiyuan Wang, Yinan Huang, Muhan Zhang Zian Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Graph Neural Networks (GNNs) are often used for tasks involving the 3D geometry of a given graph, such as molecular dynamics simulation. While incorporating Euclidean distance into Message Passing Neural Networks (referred to as Vanilla DisGNN) is a straightforward way to learn the geometry, it has been demonstrated that Vanilla DisGNN is geometrically incomplete. In this work, we first construct families of novel and symmetric geometric graphs that Vanilla DisGNN cannot distinguish even when considering all-pair distances, which greatly expands the existing counterexample families. Our counterexamples show the inherent limitation of Vanilla DisGNN to capture symmetric geometric structures. We then propose $k$-DisGNNs, which can effectively exploit the rich geometry contained in the distance matrix. We demonstrate the high expressive power of $k$-DisGNNs from three perspectives: 1. They can learn high-order geometric information that cannot be captured by Vanilla DisGNN. 2. They can unify some existing well-designed geometric models. 3. They are universal function approximators from geometric graphs to scalars (when $k\geq 2$) and vectors (when $k\geq 3$). Most importantly, we establish a connection between geometric deep learning (GDL) and traditional graph representation learning (GRL), showing that those highly expressive GNN models originally designed for GRL can also be applied to GDL with impressive performance, and that existing complicated, equivariant models are not the only solution. Experiments verify our theory. Our $k$-DisGNNs achieve many new state-of-the-art results on MD17.
Optimized Covariance Design for AB Test on Social Network under Interference
Authors: Bo Li, Lu Deng, Yong Wang Qianyi Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Online A/B tests have become increasingly popular and important for social platforms. However, accurately estimating the global average treatment effect (GATE) has proven to be challenging due to network interference, which violates the Stable Unit Treatment Value Assumption (SUTVA) and poses great challenge to experimental design. Existing network experimental design research was mostly based on the unbiased Horvitz-Thompson (HT) estimator with substantial data trimming to ensure unbiasedness at the price of high resultant estimation variance. In this paper, we strive to balance the bias and variance in designing randomized network experiments.  Under a potential outcome model with 1-hop interference, we derive the bias and variance of the standard HT estimator and reveal their relation to the network topological structure and the covariance of the treatment assignment vector. We then propose to formulate the experimental design problem as to optimize the covariance matrix of the treatment assignment vector to achieve the bias and variance balance by minimizing the mean squared error (MSE) of the estimator. An efficient projected gradient descent algorithm is presented to the implement of the desired randomization scheme. Finally, we carry out extensive  simulation studies to demonstrate the advantages of our proposed method over other existing methods in many settings, with different levels of model misspecification.
AV-NeRF: Learning Neural Fields for Real-World Audio-Visual Scene Synthesis
Authors: Chao Huang, Yapeng Tian, Anurag Kumar, Chenliang Xu Susan Liang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Can machines recording an audio-visual scene produce realistic, matching audio-visual experiences at novel positions and novel view directions? We answer it by studying a new task---real-world audio-visual scene synthesis---and a first-of-its-kind NeRF-based approach for multimodal learning. Concretely, given a video recording of an audio-visual scene, the task is to synthesize new videos with spatial audios along arbitrary novel camera trajectories in that scene. We propose an acoustic-aware audio generation module that integrates prior knowledge of audio propagation into NeRF, in which we implicitly associate audio generation with the 3D geometry and material properties of a visual environment. Furthermore, we present a coordinate transformation module that expresses a view direction relative to the sound source, enabling the model to learn sound source-centric acoustic fields. To facilitate the study of this new task, we collect a high-quality Real-World Audio-Visual Scene (RWAVS) dataset. We demonstrate the advantages of our method on this real-world dataset and the simulation-based SoundSpaces dataset. Notably, we refer readers to view our demo videos for convincing comparisons.
Is This Loss Informative? Faster Text-to-Image Customization by Tracking Objective Dynamics
Authors: Mikhail Khoroshikh, Artem Babenko, Max Ryabinin Anton Voronov
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Text-to-image generation models represent the next step of evolution in image synthesis, offering a natural way to achieve flexible yet fine-grained control over the result.One emerging area of research is the fast adaptation of large text-to-image models to smaller datasets or new visual concepts.However, many efficient methods of adaptation have a long training time, which limits their practical applications, slows down experiments, and spends excessive GPU resources.In this work, we study the training dynamics of popular text-to-image personalization methods (such as Textual Inversion or DreamBooth), aiming to speed them up.We observe that most concepts are learned at early stages and do not improve in quality later, but standard training convergence metrics fail to indicate that.Instead, we propose a simple drop-in early stopping criterion that only requires computing the regular training objective on a fixed set of inputs for all training iterations.Our experiments on Stable Diffusion for 48 different concepts and three personalization methods demonstrate the competitive performance of our approach, which makes adaptation up to 8 times faster with no significant drops in quality.
DesCo: Learning Object Recognition with Rich Language Descriptions
Authors: Zi-Yi Dou, Nanyun Peng, Kai-Wei Chang Liunian Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent development in vision-language approaches has instigated a paradigm shift in learning visual recognition models from language supervision. These approaches align objects with language queries (e.g. "a photo of a cat") and thus improve the models' adaptability to novel objects and domains. Recent studies have attempted to query these models with complex language expressions that include specifications of fine-grained details, such as colors, shapes, and relations. However, simply incorporating language descriptions into queries does not guarantee accurate interpretation by the models. In fact, our experiments show that GLIP, a state-of-the-art vision-language model for object detection, often disregards contextual information in the language descriptions and instead relies heavily on detecting objects solely by their names. To tackle the challenge, we propose a new description-conditioned (DesCo) paradigm of learning object recognition models with rich language descriptions consisting of two innovations: 1) we employ a large language model as a commonsense knowledge engine to generate rich language descriptions of objects; 2) we design context-sensitive queries to improve the model's ability in deciphering intricate nuances embedded within descriptions and enforce the model to focus on context rather than object names alone.  On two novel object detection benchmarks, LVIS and OminiLabel, under the zero-shot detection setting, our approach achieves 34.8 APr minival (+9.1) and 29.3 AP (+3.6), respectively, surpassing the prior state-of-the-art models, GLIP and FIBER, by a large margin.
On the Variance, Admissibility, and Stability of Empirical Risk Minimization
Authors: Eli Putterman, Alexander Rakhlin Gil Kur
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: It is well known that Empirical Risk Minimization (ERM) may attain minimax suboptimal rates in terms of the mean squared error (Birgé and Massart, 1993). In this paper, we prove that, under relatively mild assumptions, the suboptimality of ERM must be due to its bias. Namely, the variance error term of ERM (in terms of the bias and variance decomposition) enjoys the minimax rate. In the fixed design setting, we provide an elementary proof of this result using the probabilistic method. Then, we extend our proof to the random design setting for various models. In addition, we provide a simple proof of Chatterjee’s admissibility theorem (Chatterjee, 2014, Theorem 1.4), which states that in the fixed design setting, ERM cannot be ruled out as an optimal method, and then we extend this result to the random design setting. We also show that our estimates imply stability of ERM, complementing the main result of Caponnetto and Rakhlin (2006) for non-Donsker classes. Finally, we highlight the somewhat irregular nature of the loss landscape of ERM in the non-Donsker regime, by showing that functions can be close to ERM, in terms of $L_2$ distance, while still being far from almost-minimizers of the empirical loss.
NetHack is Hard to Hack
Authors: Lerrel Pinto, Rob Fergus Ulyana Piterbarg
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural policy learning methods have achieved remarkable results in various control problems, ranging from Atari games to simulated locomotion. However, these methods struggle in long-horizon tasks, especially in open-ended environments with multi-modal observations, such as the popular dungeon-crawler game, NetHack. Intriguingly, the NeurIPS 2021 NetHack Challenge revealed that symbolic agents outperformed neural approaches by over four times in median game score. In this paper, we delve into the reasons behind this performance gap and present an extensive study on neural policy learning for NetHack. To conduct this study, we analyze the winning symbolic agent, extending its codebase to track internal strategy selection in order to generate one of the largest available demonstration datasets. Utilizing this dataset, we examine (i) the advantages of an action hierarchy; (ii) enhancements in neural architecture; and (iii) the integration of reinforcement learning with imitation learning. Our investigations produce a state-of-the-art neural agent that surpasses previous fully neural policies by 127% in offline settings and 25% in online settings on median game score. However, we also demonstrate that mere scaling is insufficient to bridge the performance gap with the best symbolic models or even the top human players.
SMACv2: An Improved Benchmark for Cooperative Multi-Agent Reinforcement Learning
Authors: Jonathan Cook, Skander Moalla, Mikayel Samvelyan, Mingfei Sun, Anuj Mahajan, Jakob Foerster, Shimon Whiteson Benjamin Ellis
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: The availability of challenging benchmarks has played a key role in the recent progress of machine learning. In cooperative multi-agent reinforcement learning, the StarCraft Multi-Agent Challenge (SMAC) has become a popular testbed for centralised training with decentralised execution. However, after years of sustained improvement on SMAC, algorithms now achieve near-perfect performance. In this work, we conduct new analysis demonstrating that SMAC lacks the stochasticity and partial observability to require complex closed-loop policies. In particular, we show that an open-loop policy conditioned only on the timestep can achieve non-trivial win rates for many SMAC scenarios. To address this limitation, we introduce SMACv2, a new version of the benchmark where scenarios are procedurally generated and require agents to generalise to previously unseen settings (from the same distribution) during evaluation. We also introduce the extended partial observability challenge (EPO), which augments SMACv2 to ensure meaningful partial observability. We show that these changes ensure the benchmarkrequires the use of closed-loop policies. We evaluate state-of-the-art algorithms on SMACv2 and show that it presents significant challenges not present in the original benchmark.  Our analysis illustrates that SMACv2 addresses the discovered deficiencies of SMAC and can help benchmark the next generation of MARL methods. Videos of training are available on our website.
LightZero: A Unified Benchmark for Monte Carlo Tree Search in General Sequential Decision Scenarios
Authors: YUAN PU, Zhenjie Yang, Xueyan Li, Tong Zhou, Jiyuan Ren, Shuai Hu, Hongsheng Li, Yu Liu Yazhe Niu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Building agents based on tree-search planning capabilities with learned models has achieved remarkable success in classic decision-making problems, such as Go and Atari.However, it has been deemed challenging or even infeasible to extend Monte Carlo Tree Search (MCTS) based algorithms to diverse real-world applications, especially when these environments involve complex action spaces and significant simulation costs, or inherent stochasticity.In this work, we introduce LightZero, the first unified benchmark for deploying MCTS/MuZero in general sequential decision scenarios. Specificially, we summarize the most critical challenges in designing a general MCTS-style decision-making solver, then decompose the tightly-coupled algorithm and system design of tree-search RL methods into distinct sub-modules.By incorporating more appropriate exploration and optimization strategies, we can significantly enhance these sub-modules and construct powerful LightZero agents to tackle tasks across a wide range of domains, such as board games, Atari, MuJoCo, MiniGrid and GoBigger.Detailed benchmark results reveal the significant potential of such methods in building scalable and efficient decision intelligence.The code is available as part of OpenDILab at https://github.com/opendilab/LightZero.
Improving Diffusion-Based Image Synthesis with Context Prediction
Authors: Jingwei Liu, Shenda Hong, Zhilong Zhang, Zhilin Huang, Zheming Cai, Wentao Zhang, Bin CUI Ling Yang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Diffusion models are a new class of generative models, and have dramatically promoted image generation with unprecedented quality and diversity. Existing diffusion models mainly try to reconstruct input image from a corrupted one with a pixel-wise or feature-wise constraint along spatial axes. However, such point-based reconstruction may fail to make each predicted pixel/feature fully preserve its neighborhood context, impairing diffusion-based image synthesis. As a powerful source of automatic supervisory signal, context has been well studied for learning representations. Inspired by this, we for the first time propose ConPreDiff to improve diffusion-based image synthesis with context prediction. We explicitly reinforce each point to predict its neighborhood context (i.e., multi-stride pixels/features) with a context decoder at the end of diffusion denoising blocks in training stage, and remove the decoder for inference. In this way, each point can better reconstruct itself by preserving its semantic connections with neighborhood context. This new paradigm of ConPreDiff can generalize to arbitrary discrete and continuous diffusion backbones without introducing extra parameters in sampling procedure. Extensive experiments are conducted on unconditional image generation, text-to-image generation and image inpainting tasks. Our ConPreDiff consistently outperforms previous methods and achieves new SOTA text-to-image generation results on MS-COCO, with a zero-shot FID score of 6.21.
Adversarial Robustness through Random Weight Sampling
Authors: Minjing Dong, Chang Xu Yanxiang Ma
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Deep neural networks have been found to be vulnerable in a variety of tasks. Adversarial attacks can manipulate network outputs, resulting in incorrect predictions. Adversarial defense methods aim to improve the adversarial robustness of networks by countering potential attacks. In addition to traditional defense approaches, randomized defense mechanisms have recently received increasing attention from researchers. These methods introduce different types of perturbations during the inference phase to destabilize adversarial attacks.Although promising empirical results have been demonstrated by these approaches, the defense performance is quite sensitive to the randomness parameters, which are always manually tuned without further analysis. On the contrary, we propose incorporating random weights into the optimization to fully exploit the potential of randomized defense. To perform better optimization of randomness parameters, we conduct a theoretical analysis of the connections between randomness parameters and gradient similarity as well as natural performance. From these two aspects, we suggest imposing theoretically-guided constraints on random weights during optimizations, as these weights play a critical role in balancing natural performance and adversarial robustness. We derive both the upper and lower bounds of random weight parameters by considering prediction bias and gradient similarity. In this study, we introduce the Constrained Trainable Random Weight (CTRW), which adds random weight parameters to the optimization and includes a constraint guided by the upper and lower bounds to achieve better trade-offs between natural and robust accuracy. We evaluate the effectiveness of CTRW on several datasets and benchmark convolutional neural networks. Our results indicate that our model achieves a robust accuracy approximately 16% to 17% higher than the baseline model under PGD-20 and 22% to 25% higher on Auto Attack.
PyNeRF: Pyramidal Neural Radiance Fields
Authors: Michael Zollhöfer, Christian Richardt, Deva Ramanan Haithem Turki
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Neural Radiance Fields (NeRFs) can be dramatically accelerated by spatial grid representations. However, they do not explicitly reason about scale and so introduce aliasing artifacts when reconstructing scenes captured at different camera distances. Mip-NeRF and its extensions propose scale-aware renderers that project volumetric frustums rather than point samples. But such approaches rely on positional encodings that are not readily compatible with grid methods. We propose a simple modification to grid-based models by training model heads at different spatial grid resolutions. At render time, we simply use coarser grids to render samples that cover larger volumes. Our method can be easily applied to existing accelerated NeRF methods and significantly improves rendering quality (reducing error rates by 20–90% across synthetic and unbounded real-world scenes) while incurring minimal performance overhead (as each model head is quick to evaluate). Compared to Mip-NeRF, we reduce error rates by 20% while training over 60x faster.
Universal Online Learning with Gradient Variations: A Multi-layer Online Ensemble Approach
Authors: Peng Zhao, Zhi-Hua Zhou Yu-Hu Yan
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this paper, we propose an online convex optimization approach with two different levels of adaptivity. On a higher level, our approach is agnostic to the unknown types and curvatures of the online functions, while at a lower level, it can exploit the unknown niceness of the environments and attain problem-dependent guarantees. Specifically, we obtain $\mathcal{O}(\log V_T)$, $\mathcal{O}(d \log V_T)$ and $\hat{\mathcal{O}}(\sqrt{V_T})$ regret bounds for strongly convex, exp-concave and convex loss functions, respectively, where $d$ is the dimension, $V_T$ denotes problem-dependent gradient variations and the $\hat{\mathcal{O}}(\cdot)$-notation omits $\log V_T$ factors. Our result not only safeguards the worst-case guarantees but also directly implies the small-loss bounds in analysis. Moreover, when applied to adversarial/stochastic convex optimization and game theory problems, our result enhances the existing universal guarantees. Our approach is based on a multi-layer online ensemble framework incorporating novel ingredients, including a carefully designed optimism for unifying diverse function types and cascaded corrections for algorithmic stability. Notably, despite its multi-layer structure, our algorithm necessitates only one gradient query per round, making it favorable when the gradient evaluation is time-consuming. This is facilitated by a novel regret decomposition equipped with carefully designed surrogate losses.
Information Theoretic Lower Bounds for Information Theoretic Upper Bounds
Authors: Roi Livni
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We examine the relationship between the mutual information between the output model and the empirical sample and the algorithm's generalization in the context of stochastic convex optimization. Despite increasing interest in information-theoretic generalization bounds, it is uncertain if these bounds can provide insight into the exceptional performance of various learning algorithms. Our study of stochastic convex optimization reveals that, for true risk minimization, dimension-dependent mutual information is necessary. This indicates that existing information-theoretic generalization bounds fall short in capturing the generalization capabilities of algorithms like SGD and regularized ERM, which have dimension-independent sample complexity.
CoDrug: Conformal Drug Property Prediction with Density Estimation under Covariate Shift
Authors: Zhen Lin, Jimeng Sun Siddhartha Laghuvarapu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In drug discovery, it is vital to confirm the predictions of pharmaceutical properties from computational models using costly wet-lab experiments. Hence, obtaining reliable uncertainty estimates is crucial for prioritizing drug molecules for subsequent experimental validation. Conformal Prediction (CP) is a promising tool for creating such prediction sets for molecular properties with a coverage guarantee. However, the exchangeability assumption of CP is often challenged with covariate shift in drug discovery tasks: Most datasets contain limited labeled data, which may not be representative of the vast chemical space from which molecules are drawn. To address this limitation, we propose a method called CoDrug that employs an energy-based model leveraging both training data and unlabelled data, and  Kernel Density Estimation (KDE) to assess the densities of a molecule set. The estimated densities are then used to weigh the molecule samples while building prediction sets and rectifying for distribution shift. In extensive experiments involving realistic distribution drifts in various small-molecule drug discovery tasks,  we demonstrate the ability of CoDrug to provide valid prediction sets and its utility in addressing the distribution shift arising from de novo drug design models. On average, using CoDrug can reduce the coverage gap by over 35% when compared to conformal prediction sets not adjusted for covariate shift.
TWIGMA: A dataset of AI-Generated Images with Metadata From Twitter
Authors: James Y Zou Yiqun Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Recent progress in generative artificial intelligence (gen-AI) has enabled the generation of photo-realistic and artistically-inspiring photos at a single click, catering to millions of users online. To explore how people use gen-AI models such as DALLE and StableDiffusion, it is critical to understand the themes, contents, and variations present in the AI-generated photos. In this work, we introduce TWIGMA (TWItter Generative-ai images with MetadatA), a comprehensive dataset encompassing over 800,000 gen-AI images collected from Jan 2021 to March 2023 on Twitter, with associated metadata (e.g., tweet text, creation date, number of likes). Through a comparative analysis of TWIGMA with natural images and human artwork, we find that gen-AI images possess distinctive characteristics and exhibit, on average, lower variability when compared to their non-gen-AI counterparts. Additionally, we find that the similarity between a gen-AI image and natural images is inversely correlated with the number of likes. Finally, we observe a longitudinal shift in the themes of AI-generated images on Twitter, with users increasingly sharing artistically sophisticated content such as intricate human portraits, whereas their interest in simple subjects such as natural scenes and animals has decreased. Our analyses and findings underscore the significance of TWIGMA as a unique data resource for studying AI-generated images.
Exact Optimality of Communication-Privacy-Utility Tradeoffs in Distributed Mean Estimation
Authors: Wei-Ning Chen, Ayfer Ozgur, Tsachy Weissman, Albert No Berivan Isik
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study the mean estimation problem under communication and local differential privacy constraints. While previous work has proposed order-optimal algorithms for the same problem (i.e., asymptotically optimal as we spend more bits), exact optimality (in the non-asymptotic setting) still has not been achieved. In this work, we take a step towards characterizing the exact-optimal approach in the presence of shared randomness (a random variable shared between the server and the user) and identify several conditions for exact optimality. We prove that one of the conditions is to utilize a rotationally symmetric shared random codebook. Based on this, we propose a randomization mechanism where the codebook is a randomly rotated simplex -- satisfying the properties of the exact-optimal codebook. The proposed mechanism is based on a $k$-closest encoding which we prove to be exact-optimal for the randomly rotated simplex codebook.
Estimating Generic 3D Room Structures from 2D Annotations
Authors: Stefan Popov, Kevis-kokitsi Maninis, Matthias Niessner, Vittorio Ferrari Denys Rozumnyi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Indoor rooms are among the most common use cases in 3D scene understanding. Current state-of-the-art methods for this task are driven by large annotated datasets. Room layouts are especially important, consisting of structural elements in 3D, such as wall, floor, and ceiling. However, they are difficult to annotate, especially on pure RGB video. We propose a novel method to produce generic 3D room layouts just from 2D segmentation masks, which are easy to annotate for humans. Based on these 2D annotations, we automatically reconstruct 3D plane equations for the structural elements and their spatial extent in the scene, and connect adjacent elements at the appropriate contact edges. We annotate and publicly release 2246 3D room layouts on the RealEstate10k dataset, containing YouTube videos. We demonstrate the high quality of these 3D layouts annotations with extensive experiments.
Score-based Generative Modeling through Stochastic Evolution Equations in Hilbert Spaces
Authors: EUN BI YOON, Taehyun Byun, Taewon Kang, Seungwoo Kim, Kyungjae Lee, Sungjoon Choi Sungbin Lim
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Continuous-time score-based generative models consist of a pair of stochastic differential equations (SDEs)—a forward SDE that smoothly transitions data into a noise space and a reverse SDE that incrementally eliminates noise from a Gaussian prior distribution to generate data distribution samples—are intrinsically connected by the time-reversal theory on diffusion processes. In this paper, we investigate the use of stochastic evolution equations in Hilbert spaces, which expand the applicability of SDEs in two aspects: sample space and evolution operator, so they enable encompassing recent variations of diffusion models, such as generating functional data or replacing drift coefficients with image transformation. To this end, we derive a generalized time-reversal formula to build a bridge between probabilistic diffusion models and stochastic evolution equations and propose a score-based generative model called Hilbert Diffusion Model (HDM). Combining with Fourier neural operator, we verify the superiority of HDM for sampling functions from functional datasets with a power of kernel two-sample test of 4.2 on Quadratic, 0.2 on Melbourne, and 3.6 on Gridwatch, which outperforms existing diffusion models formulated in function spaces. Furthermore, the proposed method shows its strength in motion synthesis tasks by utilizing the Wiener process with values in Hilbert space. Finally, our empirical results on image datasets also validate a connection between HDM and diffusion models using heat dissipation, revealing the potential for exploring evolution operators and sample spaces.
Unlocking Feature Visualization for Deep Network with MAgnitude Constrained Optimization
Authors: Thibaut Boissin, Victor Boutin, Agustin PICARD, Paul Novello, Julien Colin, Drew Linsley, Tom ROUSSEAU, Remi Cadene, Lore Goetschalckx, Laurent Gardes, Thomas Serre Thomas FEL
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Feature visualization has gained significant popularity as an explainability method, particularly after the influential work by Olah et al. in 2017. Despite its success, its widespread adoption has been limited due to issues in scaling to deeper neural networks and the reliance on tricks to generate interpretable images. Here, we describe MACO, a simple approach to address these shortcomings. It consists in optimizing solely an image's phase spectrum while keeping its magnitude constant to ensure that the generated explanations lie in the space of natural images. Our approach yields significantly better results -- both qualitatively and quantitatively -- unlocking efficient and interpretable feature visualizations for state-of-the-art neural networks. We also show that our approach exhibits an attribution mechanism allowing to augment feature visualizations with spatial importance. Furthermore, we enable quantitative evaluation of feature visualizations by introducing 3 metrics: transferability, plausibility, and alignment with natural images. We validate our method on various applications and we introduce a website featuring MACO visualizations for all classes of the ImageNet dataset, which will be made available upon acceptance. Overall, our study unlocks feature visualizations for the largest, state-of-the-art classification networks without resorting to any parametric prior image model, effectively advancing a field that has been stagnating since 2017 (Olah et al, 2017).
Exact recovery and Bregman hard clustering of node-attributed Stochastic Block Model
Authors: Felipe Fernandes, Daniel Figueiredo Maximilien Dreveton
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Classic network clustering tackles the problem of identifying sets of nodes (communities) that have similar connection patterns. However, in many scenarios nodes also have attributes that are correlated and can also be used to identify node clusters. Thus, network information (edges) and node information (attributes) can be jointly leveraged to design high-performance clustering algorithms. Under a general model for the network and node attributes, this work establishes an information-theoretic criteria for the exact recovery of community labels and characterizes a phase transition determined by the Chernoff-Hellinger divergence of the model. The criteria shows how network and attribute information can be exchanged in order to have exact recovery (e.g., more reliable network information requires less reliable attribute information). This work also presents an iterative clustering algorithm that maximizes the joint likelihood, assuming that the probability distribution of network interactions and node attributes belong to exponential families. This covers a broad range of possible interactions (e.g., edges with weights) and attributes (e.g., non-Gaussian models) while also exploring the connection between exponential families and Bregman divergences. Extensive numerical experiments using synthetic and real data indicate that the proposed algorithm outperforms algorithms that leverage only network or only attribute information as well as recently proposed algorithms that perform clustering using both sources of information. The contributions of this work provide insights into the fundamental limits and practical techniques for inferring community labels on node-attributed networks.
Learning to Receive Help: Intervention-Aware Concept Embedding Models
Authors: Katie Collins, Krishnamurthy Dvijotham, Adrian Weller, Zohreh Shams, Mateja Jamnik Mateo Espinosa Zarlenga
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Concept Bottleneck Models (CBMs) tackle the opacity of neural architectures by constructing and explaining their predictions using a set of high-level concepts. A special property of these models is that they permit concept interventions, wherein users can correct mispredicted concepts and thus improve the model's performance. Recent work, however, has shown that intervention efficacy can be highly dependent on the order in which concepts are intervened on and on the model's architecture and training hyperparameters. We argue that this is rooted in a CBM's lack of train-time incentives for the model to be appropriately receptive to concept interventions. To address this, we propose Intervention-aware Concept Embedding models (IntCEMs), a novel CBM-based architecture and training paradigm that improves a model's receptiveness to test-time interventions. Our model learns a concept intervention policy in an end-to-end fashion from where it can sample meaningful intervention trajectories at train-time. This conditions IntCEMs to effectively select and receive concept interventions when deployed at test-time. Our experiments show that IntCEMs significantly outperform state-of-the-art concept-interpretable models when provided with test-time concept interventions, demonstrating the effectiveness of our approach.
Tracr: Compiled Transformers as a Laboratory for Interpretability
Authors: Janos Kramar, Sebastian Farquhar, Matthew Rahtz, Tom McGrath, Vladimir Mikulik David Lindner
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We show how to "compile" human-readable programs into standard decoder-only transformer models. Our compiler, Tracr, generates models with known structure. This structure can be used to design experiments. For example, we use it to study "superposition" in transformers that execute multi-step algorithms. Additionally, the known structure of Tracr-compiled models can serve as ground-truth for evaluating interpretability methods. Commonly, because the "programs" learned by transformers are unknown it is unclear whether an interpretation succeeded. We demonstrate our approach by implementing and examining programs including computing token frequencies, sorting, and parenthesis checking. We provide an open-source implementation of Tracr at https://github.com/google-deepmind/tracr.
KAKURENBO: Adaptively Hiding Samples in Deep Neural Network Training
Authors: Balazs Gerofi, Edgar Josafat Martinez-Noriega, François Trahay, Mohamed Wahib Truong Thao Nguyen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This paper proposes a method for hiding the least-important samples during the training of deep neural networks to increase efficiency, i.e., to reduce the cost of training. Using information about the loss and prediction confidence during training, we adaptively find samples to exclude in a given epoch based on their contribution to the overall learning process, without significantly degrading accuracy. We explore the converge properties when accounting for the reduction in the number of SGD updates.  Empirical results on various large-scale datasets and models used directly in image classification and segmentation show that while the with-replacement importance sampling algorithm performs poorly on large datasets,  our method can reduce total training time by up to 22\% impacting accuracy only by 0.4\% compared to the baseline.