mtybilly/Instruct2DS huggingface dataset:
Greedy Pruning with Group Lasso Provably Generalizes for Matrix Sensing
Authors: Nived Rajaraman, Fnu Devvrit, Aryan Mokhtari, Kannan Ramchandran
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Pruning schemes have been widely used in practice to reduce the complexity of trained models with a massive number of parameters. In fact, several practical studies have shown that if the pruned model is fine-tuned with some gradient-based updates it generalizes well to new samples. Although the above pipeline, which we refer to as pruning + fine-tuning, has been extremely successful in lowering the complexity of trained models, there is very little known about the theory behind this success. In this paper we address this issue by investigating the pruning + fine-tuning framework on the overparameterized matrix sensing problem with the ground truth denoted $U_\star \in \mathbb{R}^{d \times r}$ and the overparameterized model $U \in \mathbb{R}^{d \times k}$ with $k \gg r$. We study the approximate local minima of the mean square error, augmented with a smooth version of a group Lasso regularizer, $\sum_{i=1}^{k} \lVert Ue_i \rVert_2 $. In particular, we provably show that pruning all the columns below a certain explicit $\ell_2$-norm threshold results in a solution $U_{\text{prune}}$ which has the minimum number of columns $r$, yet close to the ground truth in training loss. Moreover, in the subsequent fine-tuning phase, gradient descent initialized at $U_{\text{prune}}$ converges at a linear rate to its limit. While our analysis provides insights into the role of regularization in pruning, we also show that running gradient descent in the absence of regularization results in models which {are not suitable for greedy pruning}, i.e., many columns could have their $\ell_2$ norm comparable to that of the maximum. Lastly, we show that our results also extend for the training and pruning of two-layer neural networks with quadratic activation functions. To the best of our knowledge, our results provide the first rigorous insights on why greedy pruning + fine-tuning leads to smaller models which also generalize well.
EgoEnv: Human-centric environment representations from egocentric video
Authors: Tushar Nagarajan, Santhosh Kumar Ramakrishnan, Ruta Desai, James Hillis, Kristen Grauman
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: First-person video highlights a camera-wearer's activities in the context of their persistent environment. However, current video understanding approaches reason over visual features from short video clips that are detached from the underlying physical space and  capture only what is immediately visible. To facilitate human-centric environment understanding, we present an approach that links egocentric video and the environment by learning representations that are predictive of the camera-wearer's (potentially unseen) local surroundings. We train such models using videos from agents in simulated 3D environments where the environment is fully observable, and test them on human-captured real-world videos from unseen environments. On two human-centric video tasks, we show that models equipped with our environment-aware features consistently outperform their counterparts with traditional clip features. Moreover, despite being trained exclusively on simulated videos, our approach successfully handles real-world videos from HouseTours and Ego4D, and achieves state-of-the-art results on the Ego4D NLQ challenge.
Revisiting Evaluation Metrics for Semantic Segmentation: Optimization and Evaluation of Fine-grained Intersection over Union
Authors: Zifu Wang, Maxim Berman, Amal Rannen-Triki, Philip Torr, Devis Tuia, Tinne Tuytelaars, Luc V Gool, Jiaqian Yu, Matthew Blaschko
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Datasets and Benchmarks Track), 2023

Abstract: Semantic segmentation datasets often exhibit two types of imbalance: \textit{class imbalance}, where some classes appear more frequently than others and \textit{size imbalance}, where some objects occupy more pixels than others. This causes traditional evaluation metrics to be biased towards \textit{majority classes} (e.g. overall pixel-wise accuracy) and \textit{large objects} (e.g. mean pixel-wise accuracy and per-dataset mean intersection over union). To address these shortcomings, we propose the use of fine-grained mIoUs along with corresponding worst-case metrics, thereby offering a more holistic evaluation of segmentation techniques. These fine-grained metrics offer less bias towards large objects, richer statistical information, and valuable insights into model and dataset auditing. Furthermore, we undertake an extensive benchmark study, where we train and evaluate 15 modern neural networks with the proposed metrics on 12 diverse natural and aerial segmentation datasets. Our benchmark study highlights the necessity of not basing evaluations on a single metric and confirms that fine-grained mIoUs reduce the bias towards large objects. Moreover, we identify the crucial role played by architecture designs and loss functions, which lead to best practices in optimizing fine-grained metrics. The code is available at \href{https://github.com/zifuwanggg/JDTLosses}{https://github.com/zifuwanggg/JDTLosses}.
Optimal Unbiased Randomizers for Regression with Label Differential Privacy
Authors: Ashwinkumar Badanidiyuru Varadaraja, Badih Ghazi, Pritish Kamath, Ravi Kumar, Ethan Leeman, Pasin Manurangsi, Avinash V Varadarajan, Chiyuan Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We propose a new family of label randomizers for  training regression models under the constraint of label differential privacy (DP). In particular, we leverage the trade-offs between bias and variance to construct better label randomizers depending on a privately estimated prior distribution over the labels. We demonstrate that these randomizers achieve state-of-the-art privacy-utility trade-offs on several datasets, highlighting the importance of reducing bias when training neural networks with label DP. We also provide theoretical results shedding light on the structural properties of the optimal unbiased randomizers.
Understanding, Predicting and Better Resolving Q-Value Divergence in Offline-RL
Authors: Yang Yue, Rui Lu, Bingyi Kang, Shiji Song, Gao Huang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The divergence of the Q-value estimation has been a prominent issue offline reinforcement learning (offline RL), where the agent has no access to real dynamics. Traditional beliefs attribute this instability to querying out-of-distribution actions when bootstrapping value targets. Though this issue can be alleviated with policy constraints or conservative Q estimation, a theoretical understanding of the underlying mechanism causing the divergence has been absent. In this work, we aim to thoroughly comprehend this mechanism and attain an improved solution. We first identify a fundamental pattern, \emph{self-excitation}, as the primary cause of Q-value estimation divergence in offline RL. Then, we propose a novel Self-Excite Eigenvalue Measure (SEEM) metric based on Neural Tangent Kernel (NTK) to measure the evolving property of Q-network at training, which provides an intriguing explanation of the emergence of divergence. For the first time, our theory can reliably decide whether the training will diverge at an early stage, and even predict the order of the growth for the estimated Q-value, the model's norm, and the crashing step when an SGD optimizer is used. The experiments demonstrate perfect alignment with this theoretic analysis. Building on our insights, we propose to resolve divergence from a novel perspective, namely improving the model's architecture for better extrapolating behavior. Through extensive empirical studies, we identify LayerNorm as a good solution to effectively avoid divergence without introducing detrimental bias, leading to superior performance. Experimental results prove that it can still work in some most challenging settings, i.e. using only 1$\%$ transitions of the dataset, where all previous methods fail. Moreover, it can be easily plugged into modern offline RL methods and achieve SOTA results on many challenging tasks. We also give unique insights into its effectiveness.
Online List Labeling with Predictions
Authors: Samuel McCauley, Ben Moseley, Aidin Niaparast, Shikha Singh
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A growing line of work shows how learned predictions can be used to break through worst-case barriers to improve the running time of an algorithm. However, incorporating predictions into data structures with strong theoretical guarantees remains underdeveloped.  This paper takes a step in this direction by showing that predictions can be leveraged in the fundamental online list labeling problem. In the problem, $n$ items arrive over time and must be stored in sorted order in an array of size $\Theta(n)$.  The array slot of an element is its label and the goal is to maintain sorted order while minimizing the total number of elements moved (i.e., relabeled). We design a new list labeling data structure and bound its performance in two models.  In the worst-case learning-augmented model, we give guarantees in terms of the error in the predictions.  Our data structure provides strong guarantees: it is optimal for any prediction error and guarantees the best-known worst-case bound even when the predictions are entirely erroneous. We also consider a stochastic error model and bound the performance in terms of the expectation and variance of the error. Finally, the theoretical results are demonstrated empirically.  In particular, we show that our data structure has strong performance on real temporal data sets where predictions are constructed from elements that arrived in the past, as is typically done in a practical use case.
How a Student becomes a Teacher: learning and forgetting through Spectral methods
Authors: Lorenzo Giambagli, Lorenzo Buffoni, Lorenzo Chicchi, Duccio Fanelli
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In theoretical Machine Learning, the teacher-student paradigm is often employed as an effective metaphor for real-life tuition.  A student network is trained on data generated by a fixed teacher network until it matches the instructor’s ability to cope with the assigned task. The above scheme proves particularly relevant when the student network is overparameterized (namely, when larger layer sizes are employed) as compared to the underlying teacher network. Under these operating conditions, it is tempting to speculate that the student ability to handle the given task could be eventually stored in a sub-portion of the whole network. This latter should be to some extent reminiscent of the frozen teacher structure, according to suitable metrics, while being approximately invariant across different architectures of the student candidate network. Unfortunately, state-of-the-art conventional learning techniques could not help in identifying the existence of such an invariant subnetwork, due to the inherent degree of non-convexity that characterizes the examined problem. In this work, we take a decisive leap forward by proposing a radically different optimization scheme which builds on a spectral representation of the linear transfer of information between layers. The gradient is hence calculated with respect to both eigenvalues and eigenvectors with negligible increase in terms of computational and complexity load, as compared to standard training algorithms. Working in this framework, we could isolate a stable student substructure, that mirrors the true complexity of the teacher in terms of computing neurons, path distribution and topological attributes. When pruning unimportant nodes of the trained student, as follows a ranking that reflects the optimized eigenvalues, no degradation in the recorded performance is seen above a threshold that corresponds to the effective teacher size. The observed behavior can be pictured as a genuine second-order phase transition that bears universality traits.
PAPR: Proximity Attention Point Rendering
Authors: Yanshu Zhang, Shichong Peng, Alireza Moazeni, Ke Li
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Learning accurate and parsimonious point cloud representations of scene surfaces from scratch remains a challenge in 3D representation learning.  Existing point-based methods often suffer from the vanishing gradient problem or require a large number of points to accurately model scene geometry and texture. To address these limitations, we propose Proximity Attention Point Rendering (PAPR), a novel method that consists of a point-based scene representation and a differentiable renderer. Our scene representation uses a point cloud where each point is characterized by its spatial position, influence score, and view-independent feature vector. The renderer selects the relevant points for each ray and produces accurate colours using their associated features. PAPR effectively learns point cloud positions to represent the correct scene geometry, even when the initialization drastically differs from the target geometry. Notably, our method captures fine texture details while using only a parsimonious set of points. We also demonstrate four practical applications of our method: zero-shot geometry editing, object manipulation, texture transfer, and exposure control. More results and code are available on our project website at https://zvict.github.io/papr/.
Enhancing Minority Classes by Mixing: An Adaptative Optimal Transport Approach for Long-tailed Classification
Authors: Jintong Gao, He Zhao, Zhuo Li, Dandan Guo
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Real-world data usually confronts severe class-imbalance problems, where several majority classes have a significantly larger presence in the training set than minority classes. One effective solution is using mixup-based methods to generate synthetic samples to enhance the presence of minority classes. Previous approaches mix the background images from the majority classes and foreground images from theminority classes in a random manner, which ignores the sample-level semantic similarity, possibly resulting in less reasonable or less useful images. In this work, we propose an adaptive image-mixing method based on optimal transport (OT) to incorporate both class-level and sample-level information, which is able to generate semantically reasonable and meaningful mixed images for minority classes. Due toits flexibility, our method can be combined with existing long-tailed classification methods to enhance their performance and it can also serve as a general data augmentation method for balanced datasets. Extensive experiments indicate that our method achieves effective performance for long-tailed classification tasks. The code is available at https://github.com/JintongGao/Enhancing-Minority-Classes-by-Mixing.
Robust Data Valuation with Weighted Banzhaf Values
Authors: Weida Li, Yaoliang Yu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Data valuation, a principled way to rank the importance of each training datum, has become increasingly important. However, existing value-based approaches (e.g., Shapley) are known to suffer from the stochasticity inherent in utility functions that render consistent and reliable ranking difficult. Recently, Wang and Jia (2023) proposed the noise-structure-agnostic framework to advocate the Banzhaf value for its robustness against such stochasticity as it achieves the largest safe margin among many alternatives. Surprisingly, our empirical study shows that the Banzhaf value is not always the most robust when compared with a broader family: weighted Banzhaf values. To analyze this scenario, we introduce the concept of Kronecker noise to parameterize stochasticity, through which we prove that the uniquely robust semi-value, which can be analytically derived from the underlying Kronecker noise, lies in the family of weighted Banzhaf values while minimizing the worst-case entropy. In addition, we adopt the maximum sample reuse principle to design an estimator to efficiently approximate weighted Banzhaf values, and show that it enjoys the best time complexity in terms of achieving an $(\epsilon, \delta)$-approximation. Our theory is verified under both synthetic and authentic noises. For the latter, we fit a Kronecker noise to the inherent stochasticity, which is then plugged in to generate the predicted most robust semi-value. Our study suggests that weighted Banzhaf values are promising when facing undue noises in data valuation.
Multi-Modal Inverse Constrained Reinforcement Learning from a Mixture of Demonstrations
Authors: Guanren Qiao, Guiliang Liu, Pascal Poupart, Zhiqiang Xu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Inverse Constraint Reinforcement Learning (ICRL) aims to recover the underlying constraints respected by expert agents in a data-driven manner. Existing ICRL algorithms typically assume that the demonstration data is generated by a single type of expert. However, in practice, demonstrations often comprise a mixture of trajectories collected from various expert agents respecting different constraints, making it challenging to explain expert behaviors with a unified constraint function. To tackle this issue, we propose a Multi-Modal Inverse Constrained Reinforcement Learning (MMICRL) algorithm for simultaneously estimating multiple constraints corresponding to different types of experts. MMICRL constructs a flow-based density estimator that enables unsupervised expert identification from demonstrations, so as to infer the agent-specific constraints. Following these constraints, MMICRL imitates expert policies with a novel multi-modal constrained policy optimization objective that minimizes the agent-conditioned policy entropy and maximizes the unconditioned one. To enhance robustness, we incorporate this objective into the contrastive learning framework. This approach enables imitation policies to capture the diversity of behaviors among expert agents. Extensive experiments in both discrete and continuous environments show that MMICRL outperforms other baselines in terms of constraint recovery and control performance.
FedFed: Feature Distillation against Data Heterogeneity in Federated Learning
Authors: Zhiqin Yang, Yonggang Zhang, Yu Zheng, Xinmei Tian, Hao Peng, Tongliang Liu, Bo Han
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Federated learning (FL) typically faces data heterogeneity, i.e., distribution shifting among clients. Sharing clients' information has shown great potentiality in mitigating data heterogeneity, yet incurs a dilemma in preserving privacy and promoting model performance. To alleviate the dilemma, we raise a fundamental question: Is it possible to share partial features in the data to tackle data heterogeneity?In this work, we give an affirmative answer to this question by proposing a novel approach called Federated Feature distillation (FedFed).Specifically, FedFed partitions data into performance-sensitive features (i.e., greatly contributing to model performance) and performance-robust features (i.e., limitedly contributing to model performance).The performance-sensitive features are globally shared to mitigate data heterogeneity, while the performance-robust features are kept locally.FedFed enables clients to train models over local and shared data. Comprehensive experiments demonstrate the efficacy of FedFed in promoting model performance.
A Privacy-Friendly Approach to Data Valuation
Authors: Jiachen (Tianhao) Wang, Yuqing Zhu, Yu-Xiang Wang, Ruoxi Jia, Prateek Mittal
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Data valuation, a growing field that aims at quantifying the usefulness of individual data sources for training machine learning (ML) models, faces notable yet often overlooked privacy challenges. This paper studies these challenges with a focus on KNN-Shapley, one of the most practical data valuation methods nowadays. We first emphasize the inherent privacy risks of KNN-Shapley, and demonstrate the significant technical challenges in adapting KNN-Shapley to accommodate differential privacy (DP). To overcome these challenges, we introduce TKNN-Shapley, a refined variant of KNN-Shapley that is privacy-friendly, allowing for straightforward modifications to incorporate DP guarantee (DP-TKNN-Shapley). We show that DP-TKNN-Shapley has several advantages and offers a superior privacy-utility tradeoff compared to naively privatized KNN-Shapley. Moreover, even non-private TKNN-Shapley matches KNN-Shapley's performance in discerning data quality. Overall, our findings suggest that TKNN-Shapley is a promising alternative to KNN-Shapley, particularly for real-world applications involving sensitive data.
Learning Nonparametric Latent Causal Graphs with Unknown Interventions
Authors: Yibo Jiang, Bryon Aragam
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We establish conditions under which latent causal graphs are nonparametrically identifiable and can be reconstructed from unknown interventions in the latent space. Our primary focus is the identification of the latent structure in measurement models without parametric assumptions such as linearity or Gaussianity. Moreover, we do not assume the number of hidden variables is known, and we show that at most one unknown intervention per hidden variable is needed. This extends a recent line of work on learning causal representations from observations and interventions. The proofs are constructive and introduce two new graphical concepts---imaginary subsets and isolated edges---that may be useful in their own right. As a matter of independent interest, the proofs also involve a novel characterization of the limits of edge orientations within the equivalence class of DAGs induced by unknown interventions. These are the first results to characterize the conditions under which causal representations are identifiable without making any parametric assumptions in a general setting with unknown interventions and without faithfulness.
Kullback-Leibler Maillard Sampling for Multi-armed Bandits with Bounded Rewards
Authors: Hao Qin, Kwang-Sung Jun, Chicheng Zhang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study $K$-armed bandit problems where the reward distributions of the arms are all supported on the $[0,1]$ interval. Maillard sampling\cite{maillard13apprentissage}, an attractive alternative to Thompson sampling, has recently been shown to achieve competitive regret guarantees in the sub-Gaussian reward setting\cite{bian2022maillard} while maintaining closed-form action probabilities, which is useful for offline policy evaluation. In this work, we analyze the Kullback-Leibler Maillard Sampling (KL-MS) algorithm, a natural extension of Maillard sampling {and a special case of Minimum Empirical Divergence (MED)~\cite{honda2011asymptotically}} for achieving a KL-style finite-time gap-dependent regret bound. We show that KL-MS enjoys the asymptotic optimality when the rewards are Bernoulli and has an {adaptive} worst-case regret bound of the form $O(\sqrt{\mu^*(1-\mu^*) K T \ln K} + K \ln T)$, where $\mu^*$ is the expected reward of the optimal arm, and $T$ is the time horizon length; {this is the first time such adaptivity is reported in the literature for an algorithm with asymptotic optimality guarantees.}
The Pursuit of Human Labeling: A New Perspective on Unsupervised Learning
Authors: Artyom Gadetsky, Maria Brbic
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We present HUME, a simple model-agnostic framework for inferring human labeling of a given dataset without any external supervision. The key insight behind our approach is that classes defined by many human labelings are linearly separable regardless of the representation space used to represent a dataset. HUME utilizes this insight to guide the search over all possible labelings of a dataset to discover an underlying human labeling. We show that the proposed optimization objective is strikingly well-correlated with the ground truth labeling of the dataset. In effect, we only train linear classifiers on top of pretrained representations that remain fixed during training, making our framework compatible with any large pretrained and self-supervised model. Despite its simplicity, HUME outperforms a supervised linear classifier on top of self-supervised representations on the STL-10 dataset by a large margin and achieves comparable performance on the CIFAR-10 dataset. Compared to the existing unsupervised baselines, HUME achieves state-of-the-art performance on four benchmark image classification datasets including the large-scale ImageNet-1000 dataset. Altogether, our work provides a fundamentally new view to tackle unsupervised learning by searching for consistent labelings between different representation spaces.
Improving Compositional Generalization using Iterated Learning and Simplicial Embeddings
Authors: Yi Ren, Samuel Lavoie, Michael Galkin, Danica J. Sutherland, Aaron C. Courville
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Compositional generalization, the ability of an agent to generalize to unseen combinations of latent factors, is easy for humans but hard for deep neural networks. A line of research in cognitive science has hypothesized a process, "iterated learning," to help explain how human language developed this ability; the theory rests on simultaneous pressures towards compressibility (when an ignorant agent learns from an informed one) and expressivity (when it uses the representation for downstream tasks). Inspired by this process, we propose to improve the compositional generalization of deep networks by using iterated learning on models with simplicial embeddings, which can approximately discretize representations. This approach is further motivated by an analysis of compositionality based on Kolmogorov complexity. We show that this combination of changes improves compositional generalization over other approaches, demonstrating these improvements both on vision tasks with well-understood latent factors and on real molecular graph prediction tasks where the latent structure is unknown.
Geometric Analysis of Matrix Sensing over Graphs
Authors: Haixiang Zhang, Ying Chen, Javad Lavaei
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this work, we consider the problem of matrix sensing over graphs (MSoG). As a general case of matrix completion and matrix sensing problems, the MSoG problem has not been analyzed in the literature and the existing results cannot be directly applied to the MSoG problem. This work provides the first theoretical results on the optimization landscape of the MSoG problem. More specifically, we propose a new condition, named the $\Omega$-RIP condition, to characterize the optimization complexity of the problem. In addition, with an improved regularizer of the incoherence, we prove that the strict saddle property holds for the MSoG problem with high probability under the incoherence condition and the $\Omega$-RIP condition, which guarantees the polynomial-time global convergence of saddle-avoiding methods. Compared with state-of-the-art results, the bounds in this work are tight up to a constant. Besides the theoretical guarantees, we numerically illustrate the close relation between the $\Omega$-RIP condition and the optimization complexity.
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach
Authors: Phillip Pope, David Jacobs
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The Kohn-Sham equations underlie many important applications such as the discovery of new catalysts. Recent machine learning work on catalyst modeling has focused on prediction of the energy, but has so far not yet demonstrated significant out-of-distribution generalization. Here we investigate another approach based on the pointwise learning of the Kohn-Sham charge-density. On a new dataset of bulk catalysts with charge densities, we show density models can generalize to new structures with combinations of elements not seen at train time, a form of combinatorial generalization. We show that over 80% of binary and ternary test cases achieve faster convergence than standard baselines in Density Functional Theory, amounting to an average reduction of 13% in the number of iterations required to reach convergence, which may be of independent interest. Our results suggest that density learning is a viable alternative, trading greater inference costs for a step towards combinatorial generalization, a key property for applications.
Reward-Directed Conditional Diffusion: Provable Distribution Estimation and Reward Improvement
Authors: Hui Yuan, Kaixuan Huang, Chengzhuo Ni, Minshuo Chen, Mengdi Wang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We explore the methodology and theory of reward-directed generation via conditional diffusion models. Directed generation aims to generate samples with desired properties as measured by a reward function, which has broad applications in generative AI, reinforcement learning, and computational biology. We consider the common learning scenario where the dataset consists of majorly unlabeled data and a small set of data with noisy reward labels. Our approach leverages a learned reward function on the smaller data set as a pseudolabeler to label the unlabelled data. After pseudo-labelling, a conditional diffusion model (CDM) is trained on the data and samples are generated by setting a target value $a$ as the condition in CDM. From a theoretical standpoint, we show that this directed generator can effectively learn and sample from the reward-conditioned data distribution: 1. our model is capable of recovering the data's latent subspace representation. 2. the model generates samples moving closer to the user-specified target. The improvement in rewards of samples is influenced by a interplay between the strength of the reward signal, the distribution shift, and the cost of off-support extrapolation. We provide empirical results to validate our theory and highlight the relationship between the strength of extrapolation and the quality of generated samples.
Unifying Predictions of Deterministic and Stochastic Physics in Mesh-reduced Space with Sequential Flow Generative Model
Authors: Luning Sun, Xu Han, Han Gao, Jian-Xun Wang, Liping Liu
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Accurate prediction of dynamical systems in unstructured meshes has recently shown successes in scientific simulations. Many dynamical systems have a nonnegligible level of stochasticity introduced by various factors (e.g. chaoticity), so there is a need for a unified framework that captures both deterministic and stochastic components in the rollouts of these systems. Inspired by regeneration learning, we propose a new model that combines generative and sequential networks to model dynamical systems. Specifically, we use an autoencoder to learn compact representations of full-space physical variables in a low-dimensional space. We then integrate a transformer with a conditional normalizing flow model to model the temporal sequence of latent representations. We evaluate the new model in both deterministic and stochastic systems. The model outperforms several competitive baseline models and makes more accurate predictions of deterministic systems. Its own prediction error is also reflected in its uncertainty estimations. When predicting stochastic systems, the proposed model generates high-quality rollout samples. The mean and variance of these samples well match the statistics of samples computed from expensive numerical simulations.
Transitivity Recovering Decompositions: Interpretable and Robust Fine-Grained Relationships
Authors: ABHRA CHAUDHURI, Massimiliano Mancini, Zeynep Akata, Anjan Dutta
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Recent advances in fine-grained representation learning leverage local-to-global (emergent) relationships for achieving state-of-the-art results. The relational representations relied upon by such methods, however, are abstract. We aim to deconstruct this abstraction by expressing them as interpretable graphs over image views. We begin by theoretically showing that abstract relational representations are nothing but a way of recovering transitive relationships among local views. Based on this, we design Transitivity Recovering Decompositions (TRD), a graph-space search algorithm that identifies interpretable equivalents of abstract emergent relationships at both instance and class levels, and with no post-hoc computations. We additionally show that TRD is provably robust to noisy views, with empirical evidence also supporting this finding. The latter allows TRD to perform at par or even better than the state-of-the-art, while being fully interpretable. Implementation is available at https://github.com/abhrac/trd.
Dynamic Regret of Adversarial Linear Mixture MDPs
Authors: Long-Fei Li, Peng Zhao, Zhi-Hua Zhou
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study reinforcement learning in episodic inhomogeneous MDPs with adversarial full-information rewards and the unknown transition kernel. We consider the linear mixture MDPs whose transition kernel is a linear mixture model and choose the \emph{dynamic regret} as the performance measure. Denote by $d$ the dimension of the feature mapping, $H$ the horizon, $K$ the number of episodes, $P_T$ the non-stationary measure, we propose a novel algorithm that enjoys an $\widetilde{\mathcal{O}}\big(\sqrt{d^2 H^3K} + \sqrt{H^4(K+P_T)(1+P_T)}\big)$ dynamic regret under the condition that $P_T$ is known, which improves previously best-known dynamic regret for adversarial linear mixture MDP and adversarial tabular MDPs. We also establish an $\Omega\big(\sqrt{d^2 H^3 K} + \sqrt{H K (H+P_T)}\big)$ lower bound, indicating our algorithm is \emph{optimal} in $K$ and $P_T$. Furthermore, when the non-stationary measure $P_T$ is unknown, we design an online ensemble algorithm with a meta-base structure, which is proved to achieve an $\widetilde{\mathcal{O}}\big(\sqrt{d^2 H^3K} + \sqrt{H^4(K+P_T)(1+P_T) + H^2 S_T^2}\big)$ dynamic regret and here $S_T$ is the expected switching number of the best base-learner. The result can be optimal under certain regimes.
Neural Harmonics: Bridging Spectral Embedding and Matrix Completion in Self-Supervised Learning
Authors: Marina Munkhoeva, Ivan Oseledets
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Self-supervised methods received tremendous attention thanks to their seemingly heuristic approach to learning representations that respect the semantics of the data without any apparent supervision in the form of labels. A growing body of literature is already being published in an attempt to build a coherent and theoretically grounded understanding of the workings of a zoo of losses used in modern self-supervised representation learning methods. In this paper, we attempt to provide an understanding from the perspective of a Laplace operator and connect the inductive bias stemming from the augmentation process to a low-rank matrix completion problem.To this end, we leverage the results from low-rank matrix completion to provide theoretical analysis on the convergence of modern SSL methods and a key property that affects their downstream performance.
Keypoint-Augmented Self-Supervised Learning for Medical Image Segmentation with Limited Annotation
Authors: Zhangsihao Yang, Mengwei Ren, Kaize Ding, Guido Gerig, Yalin Wang
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Pretraining CNN models (i.e., UNet) through self-supervision has become a powerful approach to facilitate medical image segmentation under low annotation regimes. Recent contrastive learning methods encourage similar global representations when the same image undergoes different transformations, or enforce invariance across different image/patch features that are intrinsically correlated. However, CNN-extracted global and local features are limited in capturing long-range spatial dependencies that are essential in biological anatomy. To this end, we present a keypoint-augmented fusion layer that extracts representations preserving both short- and long-range self-attention. In particular, we augment the CNN feature map at multiple scales by incorporating an additional input that learns long-range spatial self-attention among localized keypoint features. Further, we introduce both global and local self-supervised pretraining for the framework. At the global scale, we obtain global representations from both the bottleneck of the UNet, and by aggregating multiscale keypoint features. These global features are subsequently regularized through image-level contrastive objectives. At the local scale, we define a distance-based criterion to first establish correspondences among keypoints and encourage similarity between their features. Through extensive experiments on both MRI and CT segmentation tasks, we demonstrate the architectural advantages of our proposed method in comparison to both CNN and Transformer-based UNets, when all architectures are trained with randomly initialized weights. With our proposed pretraining strategy, our method further outperforms existing SSL methods by producing more robust self-attention and achieving state-of-the-art segmentation results. The code is available at https://github.com/zshyang/kaf.git.
Aiming towards the minimizers: fast convergence of SGD for overparametrized problems
Authors: Chaoyue Liu, Dmitriy Drusvyatskiy, Misha Belkin, Damek Davis, Yian Ma
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Modern machine learning paradigms, such as deep learning, occur in or close to the interpolation regime, wherein the number of model parameters is much larger than the number of data samples. In this work, we propose a regularity condition within the interpolation regime which endows the stochastic gradient method with the same worst-case iteration complexity as the deterministic gradient method, while using only a single sampled gradient (or a minibatch) in each iteration. In contrast, all existing guarantees require the stochastic gradient method to take small steps, thereby resulting in a much slower linear rate of convergence. Finally, we demonstrate that our condition holds when training sufficiently wide feedforward neural networks with a linear output layer.
ResMem: Learn what you can and memorize the rest
Authors: Zitong Yang, MICHAL LUKASIK, Vaishnavh Nagarajan, Zonglin Li, Ankit Rawat, Manzil Zaheer, Aditya K Menon, Sanjiv Kumar
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: The impressive generalization performance of modern neural networks is attributed in part to their ability to implicitly memorize complex training patterns.Inspired by this, we explore a novel mechanism to improve model generalization via explicit memorization.Specifically, we propose the residual-memorization (ResMem) algorithm, a new method that augments an existing prediction model (e.g., a neural network) by fitting the model's residuals with a nearest-neighbor based regressor.The final prediction is then the sum of the original model and the fitted residual regressor.By construction, ResMem can explicitly memorize the training labels.We start by formulating a stylized linear regression problem and rigorously show that ResMem results in a more favorable test risk over a base linear neural network.Then, we empirically show that ResMem consistently improves the test set generalization of the original prediction model across standard vision and natural language processing benchmarks.
Generalized Semi-Supervised Learning via Self-Supervised Feature Adaptation
Authors: Jiachen Liang, RuiBing Hou, Hong Chang, Bingpeng MA, Shiguang Shan, Xilin Chen
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: Traditional semi-supervised learning (SSL) assumes that the feature distributions of labeled and unlabeled data are consistent which rarely holds in realistic scenarios. In this paper, we propose a novel SSL setting, where unlabeled samples are drawn from a mixed distribution that deviates from the feature distribution of labeled samples.Under this setting, previous SSL methods tend to predict wrong pseudo-labels with the model fitted on labeled data, resulting in noise accumulation. To tackle this issue, we propose \emph{Self-Supervised Feature Adaptation} (SSFA), a generic framework for improving SSL performance when labeled and unlabeled data come from different distributions. SSFA decouples the prediction of pseudo-labels from the current model to improve the quality of pseudo-labels. Particularly, SSFA incorporates a self-supervised task into the SSL framework and uses it to adapt the feature extractor of the model to the unlabeled data. In this way, the extracted features better fit the distribution of unlabeled data, thereby generating high-quality pseudo-labels. Extensive experiments show that our proposed SSFA is applicable to various pseudo-label-based SSL learners and significantly improves performance in labeled, unlabeled, and even unseen distributions.
Soft-Unification in Deep Probabilistic Logic
Authors: Jaron Maene, Luc De Raedt
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: A fundamental challenge in neuro-symbolic AI is to devise primitives that fuse the logical and neural concepts. The Neural Theorem Prover has proposed the notion of soft-unification to turn the symbolic comparison between terms (i.e. unification) into a comparison in embedding space. It has been shown that soft-unification is a powerful mechanism that can be used to learn logic rules in an end-to-end differentiable manner. We study soft-unification from a conceptual point and outline several desirable properties of this operation. These include non-redundancy in the proof, well-defined proof scores, and non-sparse gradients. Unfortunately, these properties are not satisfied by previous systems such as the Neural Theorem Prover. Therefore, we introduce a more principled framework called DeepSoftLog based on probabilistic rather than fuzzy semantics. Our experiments demonstrate that DeepSoftLog can outperform the state-of-the-art on neuro-symbolic benchmarks, highlighting the benefits of these properties.
Scaling MLPs: A Tale of Inductive Bias
Authors: Gregor Bachmann, Sotiris Anagnostidis, Thomas Hofmann
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: In this work we revisit the most fundamental building block in deep learning, the multi-layer perceptron (MLP), and study the limits of its performance on vision tasks. Empirical insights into MLPs are important for multiple reasons. (1) Given the recent narrative "less inductive bias is better", popularized due to transformers eclipsing convolutional models, it is natural to explore the limits of this hypothesis. To that end, MLPs offer an ideal test bed, as they lack any vision-specific inductive bias. (2) MLPs have almost exclusively been the main protagonist in the deep learning theory literature due to their mathematical simplicity, serving as a proxy to explain empirical phenomena observed for more complex architectures. Surprisingly, experimental datapoints for MLPs are very difficult to find in the literature, especially when coupled with large pre-training protocols. This discrepancy between practice and theory is worrying: \textit{Do MLPs reflect the empirical advances exhibited by practical models?} Or do theorists need to rethink the role of MLPs as a proxy? We provide insights into both these aspects.We show that the performance of MLPs drastically improves with scale (95% on CIFAR10, 82% on CIFAR100, 58% on ImageNet ReaL), highlighting that lack of inductive bias can indeed be compensated. We observe that MLPs mimic the behaviour of their modern counterparts faithfully, with some components in the learning setting however exhibiting stronger or unexpected behaviours. Due to their inherent computational efficiency, large pre-training experiments become more accessible for academic researchers. All of our experiments were run on a single GPU.
Local Convergence of Gradient Methods for Min-Max Games: Partial Curvature Generically Suffices
Authors: Guillaume Wang, Lénaïc Chizat
Published in: Advances in Neural Information Processing Systems 36  (NeurIPS 2023) (Main Conference Track), 2023

Abstract: We study the convergence to local Nash equilibria of gradient methods for two-player zero-sum differentiable games.It is well-known that, in the continuous-time setting, such dynamics converge locally when $S \succ 0$ and may diverge when $S=0$, where $S\succeq 0$ is the symmetric part of the Jacobian at equilibrium that accounts for the "potential" component of the game. We show that these dynamics also converge as soon as $S$ is nonzero (*partial curvature*) and the eigenvectors of the antisymmetric part $A$ are in general position with respect to the kernel of $S$.We then study the convergence rate when $S \ll A$ and prove that it typically depends on the *average* of the eigenvalues of $S$, instead of the minimum as an analogy with minimization problems would suggest.To illustrate our results, we consider the problem of computing mixed Nash equilibria of continuous games. We show that, thanks to partial curvature, conic particle methods -- which optimize over both weights and supports of the mixed strategies -- generically converge faster than fixed-support methods.For min-max games, it is thus beneficial to add degrees of freedom "with curvature": this can be interpreted as yet another benefit of over-parameterization.