mtybilly/Instruct2DS huggingface dataset:
OpenProteinSet: Training data for structural biology at scale
Authors: Gustaf Ahdritz, Nazim Bouatta, Sachin Kadyan, Lukas Jarosch, Dan Berenberg, Ian Fisk, Andrew Watkins, Stephen Ra, Richard Bonneau, Mohammed AlQuraishi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Multiple sequence alignments (MSAs) of proteins encode rich biological information and have been workhorses in bioinformatic methods for tasks like protein design and protein structure prediction for decades. Recent breakthroughs like AlphaFold2 that use transformers to attend directly over large quantities of raw MSAs have reaffirmed their importance. Generation of MSAs is highly computationally intensive, however, and no datasets comparable to those used to train AlphaFold2 have been made available to the research community, hindering progress in machine learning for proteins. To remedy this problem, we introduce OpenProteinSet, an open-source corpus of more than 16 million MSAs, associated structural homologs from the Protein Data Bank, and AlphaFold2 protein structure predictions. We have previously demonstrated the utility of OpenProteinSet by successfully retraining AlphaFold2 on it. We expect OpenProteinSet to be broadly useful as training and validation data for 1) diverse tasks focused on protein structure, function, and design and 2) large-scale multimodal machine learning research.
Counting Distinct Elements in the Turnstile Model with Differential Privacy under Continual Observation
Authors: Palak Jain, Iden Kalemaj, Sofya Raskhodnikova, Satchit Sivakumar, Adam Smith
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Privacy is a central challenge for systems that learn from sensitive data sets, especially when a system's outputs must be continuously updated to reflect changing data. We consider the achievable error for differentially private continual release of a basic  statistic---the number of distinct items---in a stream where items may be both inserted and deleted (the turnstile model). With only insertions, existing algorithms have additive error just polylogarithmic in the length of the stream $T$. We uncover a much richer landscape in the turnstile model, even without considering memory restrictions. We show that every differentially private mechanism that handles insertions and deletions has worst-case additive error  at least $T^{1/4}$ even under  a relatively weak, event-level privacy definition. Then, we identify a parameter of the input stream, its maximum flippancy, that is low for natural data streams and for which we give tight parameterized error guarantees. Specifically, the maximum flippancy is the largest number of times that the contribution of a single item to the distinct elements count changes over the course of the stream. We present an item-level differentially private mechanism that, for all turnstile streams with  maximum flippancy  $w$, continually outputs the number of distinct elements with an $O(\sqrt{w} \cdot \mathsf{poly}\log T)$ additive error,  without requiring prior knowledge of $w$. We prove that this is the best achievable error bound  that depends only on $w$, for a large range of values of $w$. When $w$ is small, the error of our mechanism is similar to the polylogarithmic in $T$ error in the insertion-only setting, bypassing the hardness in the turnstile model.
Demystifying Softmax Gating Function in Gaussian Mixture of Experts
Authors: Huy Nguyen, TrungTin Nguyen, Nhat Ho
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Understanding the parameter estimation of softmax gating Gaussian mixture of experts has remained a long-standing open problem in the literature. It is mainly due to three fundamental theoretical challenges associated with the softmax gating function: (i) the identifiability only up to the translation of parameters; (ii) the intrinsic interaction via partial differential equations between the softmax gating and the expert functions in the Gaussian density; (iii) the complex dependence between the numerator and denominator of the conditional density of softmax gating Gaussian mixture of experts. We resolve these challenges by proposing novel Voronoi loss functions among parameters and establishing the convergence rates of maximum likelihood estimator (MLE) for solving parameter estimation in these models. When the true number of experts is unknown and over-specified, our findings show a connection between the convergence rate of the MLE and a solvability problem of a system of polynomial equations.
Hybrid Policy Optimization from Imperfect Demonstrations
Authors: Hanlin Yang, Chao Yu, peng sun, Siji Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Exploration is one of the main challenges in Reinforcement Learning (RL), especially in environments with sparse rewards. Learning from Demonstrations (LfD) is a promising approach to solving this problem by leveraging expert demonstrations. However, expert demonstrations of high quality  are usually costly or even impossible to collect in real-world applications. In this work, we propose a novel RL algorithm called HYbrid Policy Optimization (HYPO), which uses a small number of imperfect demonstrations to accelerate an agent's online learning process. The key idea is to train an offline guider policy using imitation learning in order to instruct an online agent policy to explore efficiently. Through mutual update of the guider policy and the agent policy, the agent can leverage suboptimal demonstrations for efficient exploration while avoiding the conservative policy caused by imperfect demonstrations. Empirical results show that HYPO significantly outperforms several baselines in various challenging tasks, such as MuJoCo with sparse rewards, Google Research Football, and the AirSim drone simulation.
What is Flagged in Uncertainty Quantification?  Latent Density Models for Uncertainty Categorization
Authors: Hao Sun, Boris van Breugel, Jonathan Crabbé, Nabeel Seedat, Mihaela van der Schaar
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Uncertainty quantification (UQ) is essential for creating trustworthy machine learning models. Recent years have seen a steep rise in UQ methods that can flag suspicious examples, however, it is often unclear what exactly these methods identify. In this work, we propose a framework for categorizing uncertain examples flagged by UQ methods. We introduce the confusion density matrix---a kernel-based approximation of the misclassification density---and use this to categorize suspicious examples identified by a given uncertainty method into three classes: out-of-distribution (OOD) examples, boundary (Bnd) examples, and examples in regions of high in-distribution misclassification (IDM). Through extensive experiments, we show that our framework provides a new and distinct perspective for assessing differences between uncertainty quantification methods, thereby forming a valuable assessment benchmark.
Datasets and Benchmarks for Nanophotonic Structure and Parametric Design Simulations
Authors: Jungtaek Kim, Mingxuan Li, Oliver Hinder, Paul Leu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Nanophotonic structures have versatile applications including solar cells, anti-reflective coatings, electromagnetic interference shielding, optical filters, and light emitting diodes. To design and understand these nanophotonic structures, electrodynamic simulations are essential. These simulations enable us to model electromagnetic fields over time and calculate optical properties. In this work, we introduce frameworks and benchmarks to evaluate nanophotonic structures in the context of parametric structure design problems. The benchmarks are instrumental in assessing the performance of optimization algorithms and identifying an optimal structure based on target optical properties. Moreover, we explore the impact of varying grid sizes in electrodynamic simulations, shedding light on how evaluation fidelity can be strategically leveraged in enhancing structure designs.
Efficient Data Subset Selection to Generalize Training Across Models: Transductive and Inductive Networks
Authors: Eeshaan Jain, Tushar Nandy, Gaurav Aggarwal, Ashish Tendulkar, Rishabh Iyer, Abir De
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Existing subset selection methods for efficient learning predominantly employ discrete combinatorial and model-specific approaches, which lack generalizability--- for each new model, the algorithm has to be executed from the beginning. Therefore, for an unseen architecture, one cannot use the subset chosen for a different model. In this work, we propose $\texttt{SubSelNet}$, a non-adaptive subset selection framework, which tackles these problems. Here, we first introduce an attention-based neural gadget that leverages the graph structure of architectures and acts as a surrogate to trained deep neural networks for quick model prediction. Then, we use these predictions to build subset samplers. This naturally provides us two variants of $\texttt{SubSelNet}$. The first variant is transductive (called Transductive-$\texttt{SubSelNet}$), which computes the subset separately for each model by solving a small optimization problem. Such an optimization is still super fast, thanks to the replacement of explicit model training by the model approximator. The second variant is inductive (called Inductive-$\texttt{SubSelNet}$), which computes the subset using a trained subset selector, without any optimization.  Our experiments show that our model outperforms several methods across several real datasets.
NIS3D: A Completely Annotated Benchmark for Dense 3D Nuclei Image Segmentation
Authors: Wei Zheng, Cheng Peng, Zeyuan Hou, Boyu Lyu, Mengfan Wang, Xuelong Mi, Shuoxuan Qiao, Yinan Wan, Guoqiang Yu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: 3D segmentation of nuclei images is a fundamental task for many biological studies. Despite the rapid advances of large-volume 3D imaging acquisition methods and the emergence of sophisticated algorithms to segment the nuclei in recent years, a benchmark with all cells completely annotated is still missing, making it hard to accurately assess and further improve the performance of the algorithms. The existing nuclei segmentation benchmarks either worked on 2D only or annotated a small number of 3D cells, perhaps due to the high cost of 3D annotation for large-scale data. To fulfill the critical need, we constructed NIS3D, a 3D, high cell density, large-volume, and completely annotated Nuclei Image Segmentation benchmark, assisted by our newly designed semi-automatic annotation software. NIS3D provides more than 22,000 cells across multiple most-used species in this area. Each cell is labeled by three independent annotators, so we can measure the variability of each annotation. A confidence score is computed for each cell, allowing more nuanced testing and performance comparison. A comprehensive review on the methods of segmenting 3D dense nuclei was conducted. The benchmark was used to evaluate the performance of several selected state-of-the-art segmentation algorithms. The best of current methods is still far away from human-level accuracy, corroborating the necessity of generating such a benchmark. The testing results also demonstrated the strength and weakness of each method and pointed out the directions of further methodological development. The dataset can be downloaded here: https://github.com/yu-lab-vt/NIS3D.
HiBug: On Human-Interpretable Model Debug
Authors: Muxi Chen, YU LI, Qiang Xu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Machine learning models can frequently produce systematic errors on critical subsets (or slices) of data that share common attributes. Discovering and explaining such model bugs is crucial for reliable model deployment. However, existing bug discovery and interpretation methods usually involve heavy human intervention and annotation, which can be cumbersome and have low bug coverage.In this paper, we propose HiBug, an automated framework for interpretable model debugging. Our approach utilizes large pre-trained models, such as chatGPT, to suggest human-understandable attributes that are related to the targeted computer vision tasks. By leveraging pre-trained vision-language models, we can efficiently identify common visual attributes of underperforming data slices using human-understandable terms. This enables us to uncover rare cases in the training data, identify spurious correlations in the model, and use the interpretable debug results to select or generate new training data for model improvement. Experimental results demonstrate the efficacy of the HiBug framework.
A Theoretical Analysis of the Test Error of Finite-Rank Kernel Ridge Regression
Authors: Tin Sum Cheng, Aurelien Lucchi, Anastasis Kratsios, Ivan Dokmanić, David Belius
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Existing statistical learning guarantees for general kernel regressors often yield loose bounds when used with finite-rank kernels. Yet, finite-rank kernels naturally appear in a number of machine learning problems, e.g. when fine-tuning a pre-trained deep neural network's last layer to adapt it to a novel task when performing transfer learning.  We address this gap for finite-rank kernel ridge regression (KRR) by deriving sharp non-asymptotic upper and lower bounds for the KRR test error of any finite-rank KRR. Our bounds are tighter than previously derived bounds on finite-rank KRR and, unlike comparable results, they also remain valid for any regularization parameters.
Learning Invariant Representations with a Nonparametric Nadaraya-Watson Head
Authors: Alan Wang, Minh H. Nguyen, Mert Sabuncu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Machine learning models will often fail when deployed in an environment with a data distribution that is different than the training distribution. When multiple environments are available during training, many methods exist that learn representations which are invariant across the different distributions, with the hope that these representations will be transportable to unseen domains. In this work, we present a nonparametric strategy for learning invariant representations based on the recently-proposed Nadaraya-Watson (NW) head. The NW head makes a prediction by comparing the learned representations of the query to the elements of a support set that consists of labeled data. We demonstrate that by manipulating the support set, one can encode different causal assumptions. In particular, restricting the support set to a single environment encourages the model to learn invariant features that do not depend on the environment. We present a causally-motivated setup for our modeling and training strategy and validate on three challenging real-world domain generalization tasks in computer vision.
Conformalized matrix completion
Authors: Yu Gui, Rina Barber, Cong Ma
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Matrix completion aims to estimate missing entries in a data matrix, using the assumption of a low-complexity structure (e.g., low-rankness) so that imputation is possible. While many effective estimation algorithms exist in the literature, uncertainty quantification for this problem has proved to be challenging, and existing methods are extremely sensitive to model misspecification. In this work, we propose a distribution-free method for predictive inference in the matrix completion problem. Our method adapts the framework of conformal prediction, which provides prediction intervals with guaranteed distribution-free validity in the setting of regression, to the problem of matrix completion. Our resulting method, conformalized matrix completion (cmc), offers provable predictive coverage regardless of the accuracy of the low-rank model. Empirical results on simulated and real data demonstrate that cmc is robust to model misspecification while matching the performance of existing model-based methods when the model is correct.
Mixture Weight Estimation and Model Prediction in Multi-source Multi-target Domain Adaptation
Authors: Yuyang Deng, Ilja Kuzborskij, Mehrdad Mahdavi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We consider a problem of learning a model from multiple sources with the goal to performwell on a new target distribution.  Such problem arises inlearning with data collected from multiple sources (e.g. crowdsourcing) orlearning in distributed systems, where the data can be highly heterogeneous. Thegoal of learner is to mix these data sources in a target-distribution aware way andsimultaneously minimize the empirical risk on the mixed source.  The literature has made some tangible advancements in establishingtheory of learning on mixture domain.  However, there are still two unsolved problems. Firstly, how to estimate the optimal mixture of sources, given a target domain; Secondly, when there are numerous target domains, we have to solve empirical risk minimization for each target on possibly unique mixed source data , which is computationally expensive. In this paper we address both problems efficiently and with guarantees.We cast the first problem, mixture weight estimation as convex-nonconcave compositional minimax, and propose an efficient stochasticalgorithm with provable stationarity guarantees.Next, for the second problem, we identify that for certain regime,solving ERM for each target domain individually can be avoided, and instead parameters for a target optimalmodel can be viewed as a non-linear function ona space of the mixture coefficients.To this end, we show that in offline setting, a GD-trained overparameterized neural network can provably learn such function.Finally, we also consider an online setting and propose an label efficient online algorithm, which predicts parameters for new models given arbitrary sequence of mixing coefficients, while enjoying optimal regret.
CELLE-2: Translating Proteins to Pictures and Back with a Bidirectional Text-to-Image Transformer
Authors: Emaad Khwaja, Yun Song, Aaron Agarunov, Bo Huang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We present CELL-E 2, a novel bidirectional transformer that can generate images depicting protein subcellular localization from the amino acid sequences (and vice versa). Protein localization is a challenging problem that requires integrating sequence and image information, which most existing methods ignore. CELL-E 2 extends the work of CELL-E, not only capturing the spatial complexity of protein localization and produce probability estimates of localization atop a nucleus image, but also being able to generate sequences from images, enabling de novo protein design. We train and finetune CELL-E 2 on two large-scale datasets of human proteins. We also demonstrate how to use CELL-E 2 to create hundreds of novel nuclear localization signals (NLS). Results and interactive demos are featured at https://bohuanglab.github.io/CELL-E_2/.
HeadSculpt: Crafting 3D Head Avatars with Text
Authors: Xiao Han, Yukang Cao, Kai Han, Xiatian Zhu, Jiankang Deng, Yi-Zhe Song, Tao Xiang, Kwan-Yee K. Wong
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recently, text-guided 3D generative methods have made remarkable advancements in producing high-quality textures and geometry, capitalizing on the proliferation of large vision-language and image diffusion models. However, existing methods still struggle to create high-fidelity 3D head avatars in two aspects: (1) They rely mostly on a pre-trained text-to-image diffusion model whilst missing the necessary 3D awareness and head priors. This makes them prone to inconsistency and geometric distortions in the generated avatars. (2) They fall short in fine-grained editing. This is primarily due to the inherited limitations from the pre-trained 2D image diffusion models, which become more pronounced when it comes to 3D head avatars. In this work, we address these challenges by introducing a versatile coarse-to-fine pipeline dubbed HeadSculpt for crafting (i.e., generating and editing) 3D head avatars from textual prompts. Specifically, we first equip the diffusion model with 3D awareness by leveraging landmark-based control and a learned textual embedding representing the back view appearance of heads, enabling 3D-consistent head avatar generations. We further propose a novel identity-aware editing score distillation strategy to optimize a textured mesh with a high-resolution differentiable rendering technique. This enables identity preservation while following the editing instruction.We showcase HeadSculpt's superior fidelity and editing capabilities through comprehensive experiments and comparisons with existing methods.
CBD: A Certified Backdoor Detector Based on Local Dominant Probability
Authors: Zhen J. Xiang, Zidi Xiong, Bo Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Backdoor attack is a common threat to deep neural networks. During testing, samples embedded with a backdoor trigger will be misclassified as an adversarial target by a backdoored model, while samples without the backdoor trigger will be correctly classified. In this paper, we present the first certified backdoor detector (CBD), which is based on a novel, adjustable conformal prediction scheme based on our proposed statistic local dominant probability. For any classifier under inspection, CBD provides 1) a detection inference, 2) the condition under which the attacks are guaranteed to be detectable for the same classification domain, and 3) a probabilistic upper bound for the false positive rate. Our theoretical results show that attacks with triggers that are more resilient to test-time noise and have smaller perturbation magnitudes are more likely to be detected with guarantees. Moreover, we conduct extensive experiments on four benchmark datasets considering various backdoor types, such as BadNet, CB, and Blend. CBD achieves comparable or even higher detection accuracy than state-of-the-art detectors, and it in addition provides detection certification. Notably, for backdoor attacks with random perturbation triggers bounded by $\ell_2\leq0.75$ which achieves more than 90\% attack success rate, CBD achieves 100\% (98\%), 100\% (84\%), 98\% (98\%), and 72\% (40\%) empirical (certified) detection true positive rates on the four benchmark datasets GTSRB, SVHN, CIFAR-10, and TinyImageNet, respectively, with low false positive rates.
SheetCopilot: Bringing Software Productivity to the Next Level through Large Language Models
Authors: Hongxin Li, Jingran Su, Yuntao Chen, Qing Li, ZHAO-XIANG ZHANG
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Computer end users have spent billions of hours completing daily tasks like tabular data processing and project timeline scheduling. Most of these tasks are repetitive and error-prone, yet most end users lack the skill to automate these burdensome works. With the advent of large language models (LLMs), directing software with natural language user requests become a reachable goal. In this work, we propose a SheetCopilot agent that takes natural language task and control spreadsheet to fulfill the requirements. We propose a set of atomic actions as an abstraction of spreadsheet software functionalities. We further design a state machine-based task planning framework for LLMs to robustly interact with spreadsheets. We curate a representative dataset containing 221 spreadsheet control tasks and establish a fully automated evaluation pipeline for rigorously benchmarking the ability of LLMs in software control tasks. Our SheetCopilot correctly completes 44.3\% of tasks for a single generation, outperforming the strong code generation baseline by a wide margin. Our project page: https://sheetcopilot.github.io/.
Beyond Uniform Sampling: Offline Reinforcement Learning with Imbalanced Datasets
Authors: Zhang-Wei Hong, Aviral Kumar, Sathwik Karnik, Abhishek Bhandwaldar, Akash Srivastava, Joni K. Pajarinen, Romain Laroche, Abhishek Gupta, Pulkit Agrawal
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Offline reinforcement learning (RL) enables learning a decision-making policy without interaction with the environment. This makes it particularly beneficial in situations where such interactions are costly. However, a known challenge for offline RL algorithms is the distributional mismatch between the state-action distributions of the learned policy and the dataset, which can significantly impact performance. State-of-the-art algorithms address it by constraining the policy to align with the state-action pairs in the dataset. However, this strategy struggles on datasets that predominantly consist of trajectories collected by low-performing policies and only a few trajectories from high-performing ones. Indeed, the constraint to align with the data leads the policy to imitate low-performing behaviors predominating the dataset. Our key insight to address this issue is to constrain the policy to the policy that collected the good parts of the dataset rather than all data. To this end, we optimize the importance sampling weights to emulate sampling data from a data distribution generated by a nearly optimal policy. Our method exhibits considerable performance gains (up to five times better) over the existing approaches in state-of-the-art offline RL algorithms over 72 imbalanced datasets with varying types of imbalance.
Variational Weighting for Kernel Density Ratios
Authors: Sangwoong Yoon, Frank Park, Gunsu YUN, Iljung Kim, Yung-Kyun Noh
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Kernel density estimation (KDE) is integral to a range of generative and discriminative tasks in machine learning. Drawing upon tools from the multidimensional calculus of variations, we derive an optimal weight function that reduces bias in standard kernel density estimates for density ratios, leading to improved estimates of prediction posteriors and information-theoretic measures. In the process, we shed light on some fundamental aspects of density estimation, particularly from the perspective of algorithms that employ KDEs as their main building blocks.
Adversarial Examples Exist in Two-Layer ReLU Networks for Low Dimensional Linear Subspaces
Authors: Odelia Melamed, Gilad Yehudai, Gal Vardi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Despite a great deal of research, it is still not well-understood why trained neural networks are highly vulnerable to adversarial examples.In this work we focus on two-layer neural networks trained using data which lie on a low dimensional linear subspace.We show that standard gradient methods lead to non-robust neural networks, namely, networks which have large gradients in directions orthogonal to the data subspace, and are susceptible to small adversarial $L_2$-perturbations in these directions.Moreover, we show that decreasing the initialization scale of the training algorithm, or adding $L_2$ regularization, can make the trained network more robust to adversarial perturbations orthogonal to the data.
Complexity of Derivative-Free Policy Optimization for Structured $\mathcal{H}_\infty$ Control
Authors: Xingang Guo, Darioush Keivan, Geir Dullerud, Peter Seiler, Bin Hu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The applications of direct policy search in reinforcement learning and continuous control have received increasing attention.In this work, we present novel theoretical results on the complexity of derivative-free policy optimization on an important class of robust control tasks, namely the structured $H_\infty$ synthesis with static output feedback. Optimal $H_\infty$ synthesis under structural constraints leads to a constrained nonconvex nonsmooth problem and is typicallyaddressed using subgradient-based policy search techniques that are built upon the concept of Goldstein subdifferential or other notions of enlarged subdifferential.  In this paper, we study the complexity of finding $(\delta,\epsilon)$-stationary points for such nonsmooth robust control design tasks using policy optimization methods which can only access the zeroth-order oracle (i.e. the $H_\infty$ norm of the closed-loop system). First, we study the exact oracle setting and identify the coerciveness of the cost function to prove high-probability feasibility/complexity bounds for derivative-free policy optimization on this problem. Next, we derive a sample complexity result for the multi-input multi-output (MIMO)  $H_\infty$-norm estimation. We combine this with our analysis to obtain the first sample complexity of model-free, trajectory-based, zeroth-order policy optimization on finding $(\delta,\epsilon)$-stationary points for structured $H_\infty$ control. Numerical results are also provided to demonstrate our theory.
Meet in the Middle: A New Pre-training Paradigm
Authors: Anh Nguyen, Nikos Karampatziakis, Weizhu Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Most language models (LMs) are trained and applied in an autoregressive left-to-right fashion, predicting the next token from the preceding ones. However, this ignores that the full sequence is available during training. In this paper, we introduce ``Meet in the Middle'' (MIM) a new pre-training paradigm that improves data efficiency by training in two directions, left-to-right and right-to-left, and encouraging the respective modelsto agree on their token distribution for each position. While the primary outcome is an improved left-to-right LM,we also obtain secondary benefits in the infilling task. There, we leverage the two pre-trained directions to propose an infilling procedure that builds the completion simultaneously from both sides. We conduct extensive experiments on both programming and natural languages and show that MIM significantly surpasses existing pre-training paradigms, in both left-to-right generation as well as infilling.Code and models available at https://github.com/microsoft/Meet-in-the-Middle
Score-based Source Separation with Applications to Digital Communication Signals
Authors: Tejas Jayashankar, Gary C.F. Lee, Alejandro Lancho, Amir Weiss, Yury Polyanskiy, Gregory Wornell
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We propose a new method for separating superimposed sources using diffusion-based generative models.  Our method relies only on separately trained statistical priors of independent sources to establish a new objective function guided by $\textit{maximum a posteriori}$ estimation with an $\textit{$\alpha$-posterior}$, across multiple levels of Gaussian smoothing.  Motivated by applications in radio-frequency (RF) systems, we are interested in sources with underlying discrete nature and the recovery of encoded bits from a signal of interest, as measured by the bit error rate (BER). Experimental results with RF mixtures demonstrate that our method results in a BER reduction of 95\%  over classical and existing learning-based methods.  Our analysis demonstrates that our proposed method yields solutions that asymptotically approach the modes of an underlying discrete distribution. Furthermore, our method can be viewed as a multi-source extension to the recently proposed score distillation sampling scheme, shedding additional light on its use beyond conditional sampling. The project webpage is available at https://alpha-rgs.github.io.
Fair Streaming Principal Component Analysis: Statistical and Algorithmic Viewpoint
Authors: Junghyun Lee, Hanseul Cho, Se-Young Yun, Chulhee Yun
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Fair Principal Component Analysis (PCA) is a problem setting where we aim to perform PCA while making the resulting representation fair in that the projected distributions, conditional on the sensitive attributes, match one another. However, existing approaches to fair PCA have two main problems: theoretically, there has been no statistical foundation of fair PCA in terms of learnability; practically, limited memory prevents us from using existing approaches, as they explicitly rely on full access to the entire data. On the theoretical side, we rigorously formulate fair PCA using a new notion called probably approximately fair and optimal (PAFO) learnability. On the practical side, motivated by recent advances in streaming algorithms for addressing memory limitation, we propose a new setting called fair streaming PCA along with a memory-efficient algorithm, fair noisy power method (FNPM). We then provide its statistical guarantee in terms of PAFO-learnability, which is the first of its kind in fair PCA literature. We verify our algorithm in the CelebA dataset without any pre-processing; while the existing approaches are inapplicable due to memory limitations, by turning it into a streaming setting, we show that our algorithm performs fair PCA efficiently and effectively.
DDCoT: Duty-Distinct Chain-of-Thought Prompting for Multimodal Reasoning in Language Models
Authors: Ge Zheng, Bin Yang, Jiajin Tang, Hong-Yu Zhou, Sibei Yang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A long-standing goal of AI systems is to perform complex multimodal reasoning like humans. Recently, large language models (LLMs) have made remarkable strides in such multi-step reasoning on the language modality solely by leveraging the chain of thought (CoT) to mimic human thinking. However, the transfer of these advancements to multimodal contexts introduces heightened challenges, including but not limited to the impractical need for labor-intensive annotation and the limitations in terms of flexibility, generalizability, and explainability. To evoke CoT reasoning in multimodality, this work first conducts an in-depth analysis of these challenges posed by multimodality and presents two key insights: “keeping critical thinking” and “letting everyone do their jobs” in multimodal CoT reasoning. Furthermore, this study proposes a novel DDCoT prompting that maintains a critical attitude through negative-space prompting and incorporates multimodality into reasoning by first dividing the reasoning responsibility of LLMs into reasoning and recognition and then integrating the visual recognition capability of visual models into the joint reasoning process. The rationales generated by DDCoT not only improve the reasoning abilities of both large and small language models in zero-shot prompting and fine-tuning learning, significantly outperforming state-of-the-art methods but also exhibit impressive generalizability and explainability.
Adversarially Robust Learning with Uncertain Perturbation Sets
Authors: Tosca Lechner, Vinayak Pathak, Ruth Urner
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In many real-world settings exact perturbation sets to be used by an adversary are not plausibly available to a learner. While prior literature has studied both scenarios with completely known and completely unknown perturbation sets, we propose an in-between setting of learning with respect to a class of perturbation sets. We show that in this setting we can improve on previous results with completely unknown perturbation sets, while still addressing the concerns of not having perfect knowledge of these sets in real life. In particular, we give the first positive results for the learnability of infinite Littlestone classes when having access to a perfect-attack oracle. We also consider a setting of learning with abstention, where predictions are considered robustness violations, only when the wrong prediction is made within the perturbation set. We show there are classes for which perturbation-set unaware learning without query access is possible, but abstention is required.
Common Ground in Cooperative Communication
Authors: Xiaoran Hao, Yash Jhaveri, Patrick Shafto
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Cooperative communication plays a fundamental role in theories of human-human interaction--cognition, culture, development, language, etc.--as well as human-robot interaction. The core challenge in cooperative communication is the problem of common ground: having enough shared knowledge and understanding to successfully communicate. Prior models of cooperative communication, however, uniformly assume the strongest form of common ground, perfect and complete knowledge sharing, and, therefore, fail to capture the core challenge of cooperative communication. We propose a general theory of cooperative communication that is mathematically principled and explicitly defines a spectrum of common ground possibilities, going well beyond that of perfect and complete knowledge sharing, on spaces that permit arbitrary representations of data and hypotheses. Our framework is a strict generalization of prior models of cooperative communication. After considering a parametric form of common ground and viewing the data selection and hypothesis inference processes of communication as encoding and decoding, we establish a connection to variational autoencoding, a powerful model in modern machine learning. Finally, we carry out a series of empirical simulations to support and elaborate on our theoretical results.
Keep Various Trajectories: Promoting Exploration of Ensemble Policies in Continuous Control
Authors: Chao Li, Chen GONG, Qiang He, Xinwen Hou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The combination of deep reinforcement learning (DRL) with ensemble methods has been proved to be highly effective in addressing complex sequential decision-making problems. This success can be primarily attributed to the utilization of multiple models, which enhances both the robustness of the policy and the accuracy of value function estimation. However, there has been limited analysis of the empirical success of current ensemble RL methods thus far. Our new analysis reveals that the sample efficiency of previous ensemble DRL algorithms may be limited by sub-policies that are not as diverse as they could be. Motivated by these findings, our study introduces a new ensemble RL algorithm, termed \textbf{T}rajectories-awar\textbf{E} \textbf{E}nsemble exploratio\textbf{N} (TEEN). The primary goal of TEEN is to  maximize the expected return while promoting more diverse trajectories. Through extensive experiments, we demonstrate that TEEN not only enhances the sample diversity of the ensemble policy compared to using sub-policies alone but also improves the performance over ensemble RL algorithms. On average, TEEN outperforms the baseline ensemble DRL algorithms by 41\% in performance on the tested representative environments.
ReSync: Riemannian Subgradient-based Robust Rotation Synchronization
Authors: Huikang Liu, Xiao Li, Anthony Man-Cho So
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This work presents ReSync, a Riemannian subgradient-based algorithm for solving the robust rotation synchronization problem, which arises in various engineering applications. ReSync solves a least-unsquared minimization formulation over the rotation group, which is nonsmooth and nonconvex, and aims at recovering the underlying rotations directly. We provide strong theoretical guarantees for ReSync under the random corruption setting. Specifically, we first show that the initialization procedure of ReSync yields a proper initial point that lies in a local region around the ground-truth rotations. We next establish the weak sharpness property of the aforementioned formulation and then utilize this property to derive the local linear convergence of ReSync to the ground-truth rotations. By combining these guarantees, we conclude that ReSync converges linearly to the ground-truth rotations under appropriate conditions. Experiment results demonstrate the effectiveness of ReSync.
On the Exploration of Local Significant Differences For Two-Sample Test
Authors: Zhijian Zhou, Jie Ni, Jia-He Yao, Wei Gao
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent years have witnessed increasing attentions on two-sample test with diverse real applications, while this work takes one more step on the exploration of local significant differences for two-sample test. We propose the ME$_\text{MaBiD}$, an effective test for two-sample testing, and the basic idea is to exploit local information by multiple Mahalanobis kernels and introduce bi-directional hypothesis for testing. On the exploration of local significant differences, we first partition the embedding space into several rectangle regions via a new splitting criterion, which is relevant to test power and data correlation. We then explore local significant differences based on our bi-directional masked $p$-value together with the ME$_\text{MaBiD}$ test. Theoretically, we present the asymptotic distribution and lower bounds of test power for our ME$_\text{MaBiD}$ test, and control the familywise error rate on the exploration of local significant differences. We finally conduct extensive experiments  to validate the effectiveness of our proposed methods on two-sample test and the exploration of local significant differences.
Fine-Grained Cross-View Geo-Localization Using a Correlation-Aware Homography Estimator
Authors: Xiaolong Wang, Runsen Xu, Zhuofan Cui, Zeyu Wan, Yu Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this paper, we introduce a novel approach to fine-grained cross-view geo-localization. Our method aligns a warped ground image with a corresponding GPS-tagged satellite image covering the same area using homography estimation. We first employ a differentiable spherical transform, adhering to geometric principles, to accurately align the perspective of the ground image with the satellite map. This transformation effectively places ground and aerial images in the same view and on the same plane, reducing the task to an image alignment problem. To address challenges such as occlusion, small overlapping range, and seasonal variations, we propose a robust correlation-aware homography estimator to align similar parts of the transformed ground image with the satellite image. Our method achieves sub-pixel resolution and meter-level GPS accuracy by mapping the center point of the transformed ground image to the satellite image using a homography matrix and determining the orientation of the ground camera using a point above the central axis. Operating at a speed of 30 FPS, our method outperforms state-of-the-art techniques, reducing the mean metric localization error by 21.3\% and 32.4\% in same-area and cross-area generalization tasks on the VIGOR benchmark, respectively, and by 34.4\% on the KITTI benchmark in same-area evaluation.
DataPerf: Benchmarks for Data-Centric AI Development
Authors: Mark Mazumder, Colby Banbury, Xiaozhe Yao, Bojan Karlaš, William Gaviria Rojas, Sudnya Diamos, Greg Diamos, Lynn He, Alicia Parrish, Hannah Rose Kirk, Jessica Quaye, Charvi Rastogi, Douwe Kiela, David Jurado, David Kanter, Rafael Mosquera, Will Cukierski, Juan Ciro, Lora Aroyo, Bilge Acun, Lingjiao Chen, Mehul Raje, Max Bartolo, Evan Sabri Eyuboglu, Amirata Ghorbani, Emmett Goodman, Addison Howard, Oana Inel, Tariq Kane, Christine R. Kirkpatrick, D. Sculley, Tzu-Sheng Kuo, Jonas W Mueller, Tristan Thrush, Joaquin Vanschoren, Margaret Warren, Adina Williams, Serena Yeung, Newsha Ardalani, Praveen Paritosh, Ce Zhang, James Y Zou, Carole-Jean Wu, Cody Coleman, Andrew Y. Ng, Peter Mattson, Vijay Janapa Reddi
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Machine learning research has long focused on models rather than datasets, and prominent datasets are used for common ML tasks without regard to the breadth, difficulty, and faithfulness of the underlying problems. Neglecting the fundamental importance of data has given rise to inaccuracy, bias, and fragility in real-world applications, and research is hindered by saturation across existing dataset benchmarks. In response, we present DataPerf, a community-led benchmark suite for evaluating ML datasets and data-centric algorithms. We aim to foster innovation in data-centric AI through competition, comparability, and reproducibility. We enable the ML community to iterate on datasets, instead of just architectures, and we provide an open, online platform with multiple rounds of challenges to support this iterative development. The first iteration of DataPerf contains five benchmarks covering a wide spectrum of data-centric techniques, tasks, and modalities in vision, speech, acquisition, debugging, and diffusion prompting, and we support hosting new contributed benchmarks from the community. The benchmarks, online evaluation platform, and baseline implementations are open source, and the MLCommons Association will maintain DataPerf to ensure long-term benefits to academia and industry.
Non-Smooth Weakly-Convex Finite-sum Coupled Compositional Optimization
Authors: Quanqi Hu, Dixian Zhu, Tianbao Yang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: This paper investigates new families of compositional optimization problems, called non-smooth weakly-convex finite-sum coupled compositional optimization (NSWC FCCO). There has been a growing interest in FCCO due to its wide-ranging applications in machine learning and AI, as well as its ability to address the shortcomings of stochastic algorithms based on empirical risk minimization. However, current research on FCCO presumes that both the inner and outer functions are smooth, limiting their potential to tackle a more diverse set of problems. Our research expands on this area by examining non-smooth weakly-convex FCCO, where the outer function is weakly convex and non-decreasing, and the inner function is weakly-convex. We analyze a single-loop algorithm and establish its complexity for finding an $\epsilon$-stationary point of the Moreau envelop of the objective function. Additionally, we also extend the algorithm for solving novel non-smooth weakly-convex tri-level finite-sum coupled compositional optimization problems,  which feature a nested arrangement of three functions. Lastly, we explore the applications of our algorithms in deep learning for two-way partial AUC maximization and multi-instance two-way partial AUC maximization, using empirical studies to showcase the effectiveness of the proposed algorithms.