NeurIPS 2023 Papers

This paper studies the problem of Anytime-Competitive Markov Decision Process (A-CMDP). Existing works on Constrained Markov Decision Processes (CMDPs) aim to optimize the expected reward while constraining the expected cost over random dynamics, but the cost in a specific episode can still be unsatisfactorily high. In contrast, the goal of A-CMDP is to optimize the expected reward while guaranteeing a bounded cost in each round of any episode against a policy prior. We propose a new algorithm, called Anytime-Competitive Reinforcement Learning (ACRL), which provably guarantees the anytime cost constraints. The regret analysis shows the policy asymptotically matches the optimal reward achievable under the anytime competitive constraints. Experiments on the application of carbon-intelligent computing verify the reward performance and cost constraint guarantee of ACRL.

Given the rich visual information available in each glance, humans can internally direct their visual attention to enhance goal-relevant information---a capacity often absent in standard vision models. Here we introduce cognitively and biologically-inspired long-range modulatory pathways to enable `cognitive steering’ in vision models. First, we show that models equipped with these feedback pathways naturally show improved image recognition, adversarial robustness, and increased brain alignment, relative to baseline models. Further, these feedback projections from the final layer of the vision backbone provide a meaningful steering interface, where goals can be specified as vectors in the output space. We show that there are effective ways to steer the model that dramatically improve recognition of categories in composite images of multiple categories, succeeding where baseline feed-forward models without flexible steering fail. And, our multiplicative modulatory motif prevents rampant hallucination of the top-down goal category, dissociating what the model is looking for, from what it is looking at. Thus, these long-range modulatory pathways enable new behavioral capacities for goal-directed visual encoding, offering a flexible communication interface between cognitive and visual systems.

A popular benchmark for intra-patient lung registration is provided by the DIR-LAB COPDgene dataset consisting of large-motion in- and expiratory breath-hold CT pairs. This dataset alone, however, does not provide enough samples to properly train state-of-the-art deep learning methods. Other public datasets often also provide only small sample sizes or include primarily small motions between scans that do not translate well to larger deformations. For point-based geometric registration, the PVT1010 dataset provides a large number of vessel point clouds without any correspondences and a labeled test set corresponding to the COPDgene cases. However, the absence of correspondences for supervision complicates training, and a fair comparison with image-based algorithms is infeasible, since CT scans for the training data are not publicly available. We here provide a combined benchmark for image- and point-based registration approaches. We curated a total of 248 public multi-centric in- and expiratory lung CT scans from 124 patients, which show large motion between scans, processed them to ensure sufficient homogeneity between the data and generated vessel point clouds that are well distributed even deeper inside the lungs. For supervised training, we provide vein and artery segmentations of the vessels and multiple thousand image-derived keypoint correspondences for each pair. For validation, we provide multiple scan pairs with manual landmark annotations. Finally, as first baselines on our new benchmark, we evaluate several image and point cloud registration methods on the dataset.

While distant supervision has been extensively explored and exploited in NLP tasks like named entity recognition, a major obstacle stems from the inevitable noisy distant labels tagged unsupervisedly. A few past works approach this problem by adopting a self-training framework with a sample-selection mechanism. In this work, we innovatively identify two types of biases that were omitted by prior work, and these biases lead to inferior performance of the distant-supervised NER setup. First, we characterize the noise concealed in the distant labels as highly structural rather than fully randomized. Second, the self-training framework would ubiquitously introduce an inherent bias that causes erroneous behavior in both sample selection and eventually prediction. To cope with these problems, we propose a novel self-training framework, dubbed DesERT. This framework augments the conventional NER predicative pathway to a dual form that effectively adapts the sample-selection process to conform to its innate distributional-bias structure. The other crucial component of DesERT composes a debiased module aiming to enhance the token representations, hence the quality of the pseudo-labels. Extensive experiments are conducted to validate the DesERT. The results show that our framework establishes a new state-of-art performance, it achieves a +2.22% average F1 score improvement on five standardized benchmarking datasets. Lastly, DesERT demonstrates its effectiveness under a new DSNER benchmark where additional distant supervision comes from the ChatGPT model.

Hierarchical Reinforcement Learning (HRL) algorithms can perform planning at multiple levels of abstraction. Empirical results have shown that state or temporal abstractions might significantly improve the sample efficiency of algorithms. Yet, we still do not have a complete understanding of the basis of those efficiency gains nor any theoretically grounded design rules. In this paper, we derive a lower bound on the sample complexity for the considered class of goal-conditioned HRL algorithms. The proposed lower bound empowers us to quantify the benefits of hierarchical decomposition and leads to the design of a simple Q-learning-type algorithm that leverages hierarchical decompositions. We empirically validate our theoretical findings by investigating the sample complexity of the proposed hierarchical algorithm on a spectrum of tasks (hierarchical $n$-rooms, Gymnasium's Taxi). The hierarchical $n$-rooms tasks were designed to allow us to dial their complexity over multiple orders of magnitude. Our theory and algorithmic findings provide a step towards answering the foundational question of quantifying the improvement hierarchical decomposition offers over monolithic solutions in reinforcement learning.

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally demanding. To bypass this difficulty, we propose a transfer learning algorithm that leverages the ability of graph neural networks (GNNs) to represent chemical environments together with kernel mean embeddings. We extract a feature map from GNNs pre-trained on the OC20 dataset and use it to learn the potential energy surface from system-specific datasets of catalytic processes. Our method is further enhanced by incorporating into the kernel the chemical species information, resulting in improved performance and interpretability. We test our approach on a series of realistic datasets of increasing complexity, showing excellent generalization and transferability performance, and improving on methods that rely on GNNs or ridge regression alone, as well as similar fine-tuning approaches.

Many problems in Reinforcement Learning (RL) seek an optimal policy with large discrete multidimensional yet unordered action spaces; these include problems in randomized allocation of resources such as placements of multiple security resources and emergency response units, etc. A challenge in this setting is that the underlying action space is categorical (discrete and unordered) and large, for which existing RL methods do not perform well. Moreover, these problems require validity of the realized action (allocation); this validity constraint is often difficult to express compactly in a closed mathematical form. The allocation nature of the problem also prefers stochastic optimal policies, if one exists. In this work, we address these challenges by (1) applying a (state) conditional normalizing flow to compactly represent the stochastic policy — the compactness arises due to the network only producing one sampled action and the corresponding log probability of the action, which is then used by an actor-critic method; and (2) employing an invalid action rejection method (via a valid action oracle) to update the base policy. The action rejection is enabled by a modified policy gradient that we derive. Finally, we conduct extensive experiments to show the scalability of our approach compared to prior methods and the ability to enforce arbitrary state-conditional constraints on the support of the distribution of actions in any state.

Training reliable deep learning models which avoid making overconfident but incorrect predictions is a longstanding challenge. This challenge is further exacerbated when learning has to be differentially private: protection provided to sensitive data comes at the price of injecting additional randomness into the learning process. In this work, we conduct a thorough empirical investigation of selective classifiers---that can abstain under uncertainty---under a differential privacy constraint. We find that some popular selective prediction approaches are ineffective in a differentially private setting because they increase the risk of privacy leakage. At the same time, we identify that a recent approach that only uses checkpoints produced by an off-the-shelf private learning algorithm stands out as particularly suitable under DP. Further, we show that differential privacy does not just harm utility but also degrades selective classification performance. To analyze this effect across privacy levels, we propose a novel evaluation mechanism which isolates selective prediction performance across model utility levels at full coverage. Our experimental results show that recovering the performance level attainable by non-private models is possible but comes at a considerable coverage cost as the privacy budget decreases.

We present a novel self-supervised approach for hierarchical representation learning and segmentation of perceptual inputs in a streaming fashion. Our research addresses how to semantically group streaming inputs into chunks at various levels of a hierarchy while simultaneously learning, for each chunk, robust global representations throughout the domain. To achieve this, we propose STREAMER, an architecture that is trained layer-by-layer, adapting to the complexity of the input domain. In our approach, each layer is trained with two primary objectives: making accurate predictions into the future and providing necessary information to other levels for achieving the same objective. The event hierarchy is constructed by detecting prediction error peaks at different levels, where a detected boundary triggers a bottom-up information flow. At an event boundary, the encoded representation of inputs at one layer becomes the input to a higher-level layer. Additionally, we design a communication module that facilitates top-down and bottom-up exchange of information during the prediction process. Notably, our model is fully self-supervised and trained in a streaming manner, enabling a single pass on the training data. This means that the model encounters each input only once and does not store the data. We evaluate the performance of our model on the egocentric EPIC-KITCHENS dataset, specifically focusing on temporal event segmentation. Furthermore, we conduct event retrieval experiments using the learned representations to demonstrate the high quality of our video event representations. Illustration videos and code are available on our project page: https://ramymounir.com/publications/streamer

We study structure-preserving low-dimensional representation of a data manifold embedded in a high-dimensional observation space based on variational auto-encoders (VAEs). We approach this by decomposing the data manifold $\mathcal{M}$ as $\mathcal{M} = \mathcal{M} / G \times G$, where $G$ and $\mathcal{M} / G$ are a group of symmetry transformations and a quotient space of $\mathcal{M}$ up to $G$, respectively. From this perspective, we define the structure-preserving representation of such a manifold as a latent space $\mathcal{Z}$ which is isometrically isomorphic (i.e., distance-preserving) to the quotient space $\mathcal{M} / G$ rather $\mathcal{M}$ (i.e., symmetry-preserving). To this end, we propose a novel auto-encoding framework, named isometric quotient VAEs (IQVAEs), that can extract the quotient space from observations and learn the Riemannian isometry of the extracted quotient in an unsupervised manner. Empirical proof-of-concept experiments reveal that the proposed method can find a meaningful representation of the learned data and outperform other competitors for downstream tasks.

Turn-level dialogue evaluation models (TDEMs), using self-supervised learning (SSL) framework, have achieved state-of-the-art performance in open-domain dialogue evaluation. However, these models inevitably face two potential problems. First, they have low correlations with humans on medium coherence samples as the SSL framework often brings training data with unbalanced coherence distribution. Second, the SSL framework leads TDEM to nonuniform score distribution. There is a danger that the nonuniform score distribution will weaken the robustness of TDEM through our theoretical analysis. To tackle these problems, we propose Better Correlation and Robustness (BCR), a distribution-balanced self-supervised learning framework for TDEM. Given a dialogue dataset, BCR offers an effective training set reconstructing method to provide coherence-balanced training signals and further facilitate balanced evaluating abilities of TDEM. To get a uniform score distribution, a novel loss function is proposed, which can adjust adaptively according to the uniformity of score distribution estimated by kernel density estimation. Comprehensive experiments on 17 benchmark datasets show that vanilla BERT-base using BCR outperforms SOTA methods significantly by 11.3% on average. BCR also demonstrates strong generalization ability as it can lead multiple SOTA methods to attain better correlation and robustness.

This paper explores the challenges of implementing Federated Learning (FL) in practical scenarios featuring isolated nodes with data heterogeneity, which can only be connected to the server through wireless links in an infrastructure-less environment. To overcome these challenges, we propose a novel mobilizing personalized FL approach, which aims to facilitate mobility and resilience. Specifically, we develop a novel optimization algorithm called Random Walk Stochastic Alternating Direction Method of Multipliers (RWSADMM). RWSADMM capitalizes on the server's random movement toward clients and formulates local proximity among their adjacent clients based on hard inequality constraints rather than requiring consensus updates or introducing bias via regularization methods. To mitigate the computational burden on the clients, an efficient stochastic solver of the approximated optimization problem is designed in RWSADMM, which provably converges to the stationary point almost surely in expectation. Our theoretical and empirical results demonstrate the provable fast convergence and substantial accuracy improvements achieved by RWSADMM compared to baseline methods, along with its benefits of reduced communication costs and enhanced scalability.

Neurons can display highly variable dynamics. While such variability presumably supports the wide range of behaviors generated by the organism, their gene expressions are relatively stable in the adult brain. This suggests that neuronal activity is a combination of its time-invariant identity and the inputs the neuron receives from the rest of the circuit. Here, we propose a self-supervised learning based method to assign time-invariant representations to individual neurons based on permutation-, and population size-invariant summary of population recordings. We fit dynamical models to neuronal activity to learn a representation by considering the activity of both the individual and the neighboring population. Our self-supervised approach and use of implicit representations enable robust inference against imperfections such as partial overlap of neurons across sessions, trial-to-trial variability, and limited availability of molecular (transcriptomic) labels for downstream supervised tasks. We demonstrate our method on a public multimodal dataset of mouse cortical neuronal activity and transcriptomic labels. We report >35\% improvement in predicting the transcriptomic subclass identity and >20\% improvement in predicting class identity with respect to the state-of-the-art.

We propose a novel approach to learning the generative neural fields represented by linear combinations of implicit basis networks. Our algorithm learns basis networks in the form of implicit neural representations and their coefficients in a latent space by either conducting meta-learning or adopting auto-decoding paradigms. The proposed method easily enlarges the capacity of generative neural fields by increasing the number of basis networks while maintaining the size of a network for inference to be small through their weighted model averaging. Consequently, sampling instances using the model is efficient in terms of latency and memory footprint. Moreover, we customize denoising diffusion probabilistic model for a target task to sample latent mixture coefficients, which allows our final model to generate unseen data effectively. Experiments show that our approach achieves competitive generation performance on diverse benchmarks for images, voxel data, and NeRF scenes without sophisticated designs for specific modalities and domains.

Object-centric learning aims to represent visual data with a set of object entities (a.k.a. slots), providing structured representations that enable systematic generalization. Leveraging advanced architectures like Transformers, recent approaches have made significant progress in unsupervised object discovery. In addition, slot-based representations hold great potential for generative modeling, such as controllable image generation and object manipulation in image editing. However, current slot-based methods often produce blurry images and distorted objects, exhibiting poor generative modeling capabilities. In this paper, we focus on improving slot-to-image decoding, a crucial aspect for high-quality visual generation. We introduce SlotDiffusion -- an object-centric Latent Diffusion Model (LDM) designed for both image and video data. Thanks to the powerful modeling capacity of LDMs, SlotDiffusion surpasses previous slot models in unsupervised object segmentation and visual generation across six datasets. Furthermore, our learned object features can be utilized by existing object-centric dynamics models, improving video prediction quality and downstream temporal reasoning tasks. Finally, we demonstrate the scalability of SlotDiffusion to unconstrained real-world datasets such as PASCAL VOC and COCO, when integrated with self-supervised pre-trained image encoders.

The focus of our work is on diagnostic tasks in personalized learning, such as cognitive diagnosis and knowledge tracing. The goal of these tasks is to assess students' latent proficiency on knowledge concepts through analyzing their historical learning records. However, existing research has been limited to single-course scenarios; cross-course studies have not been explored due to a lack of dataset. We address this issue by constructing PTADisc, a Diverse, Immense, Student-centered dataset that emphasizes its sufficient Cross-course information for personalized learning. PTADisc includes 74 courses, 1,530,100 students, 4,054 concepts, 225,615 problems, and over 680 million student response logs. Based on PTADisc, we developed a model-agnostic Cross-Course Learner Modeling Framework (CCLMF) which utilizes relationships between students' proficiency across courses to alleviate the difficulty of diagnosing student knowledge state in cold-start scenarios. CCLMF uses a meta network to generate personalized mapping functions between courses. The experimental results on PTADisc verify the effectiveness of CCLMF with an average improvement of 4.2% on AUC. We also report the performance of baseline models for cognitive diagnosis and knowledge tracing over PTADisc, demonstrating that our dataset supports a wide scope of research in personalized learning. Additionally, PTADisc contains valuable programming logs and student-group information that are worth exploring in the future.

We introduce a new stage reward estimator named the long $N$-step surrogate stage (LNSS) reward for deep reinforcement learning (RL). It aims at mitigating the high variance problem, which has shown impeding successful convergence of learning, hurting task performance, and hindering applications of deep RL in continuous control problems. In this paper we show that LNSS, which utilizes a long reward trajectory of rewards of future steps, provides consistent performance improvement measured by average reward, convergence speed, learning success rate,and variance reduction in $Q$ values and rewards. Our evaluations are based on a variety of environments in DeepMind Control Suite and OpenAI Gym by using LNSS in baseline deep RL algorithms such as DDPG, D4PG, and TD3. We show that LNSS reward has enabled good results that have been challenging to obtain by deep RL previously. Our analysis also shows that LNSS exponentially reduces the upper bound on the variances of $Q$ values from respective single-step methods.

Conditional graphic layout generation, which automatically maps user constraints to high-quality layouts, has attracted widespread attention today. Although recent works have achieved promising performance, the lack of versatility and data efficiency hinders their practical applications. In this work, we propose LayoutPrompter, which leverages large language models (LLMs) to address the above problems through in-context learning. LayoutPrompter is made up of three key components, namely input-output serialization, dynamic exemplar selection and layout ranking. Specifically, the input-output serialization component meticulously designs the input and output formats for each layout generation task. Dynamic exemplar selection is responsible for selecting the most helpful prompting exemplars for a given input. And a layout ranker is used to pick the highest quality layout from multiple outputs of LLMs. We conduct experiments on all existing layout generation tasks using four public datasets. Despite the simplicity of our approach, experimental results show that LayoutPrompter can compete with or even outperform state-of-the-art approaches on these tasks without any model training or fine-tuning. This demonstrates the effectiveness of this versatile and training-free approach. In addition, the ablation studies show that LayoutPrompter is significantly superior to the training-based baseline in a low-data regime, further indicating the data efficiency of LayoutPrompter. Our project is available at https://github.com/microsoft/LayoutGeneration/tree/main/LayoutPrompter.

Standard approaches for uncertainty quantification in deep learning and physics-informed learning have persistent limitations. Indicatively, strong assumptions regarding the data likelihood are required, the performance highly depends on the selection of priors, and the posterior can be sampled only approximately, which leads to poor approximations because of the associated computational cost. This paper introduces and studies confidence interval (CI) estimation for deterministic partial differential equations as a novel problem. That is, to propagate confidence, in the form of CIs, from data locations to the entire domain with probabilistic guarantees. We propose a method, termed Physics-Informed Confidence Propagation (PICProp), based on bi-level optimization to compute a valid CI without making heavy assumptions. We provide a theorem regarding the validity of our method, and computational experiments, where the focus is on physics-informed learning. Code is available at https://github.com/ShenQianli/PICProp.