GenAI4ELab/papercli-papers huggingface dataset:
Bias in Evaluation Processes: An Optimization-Based Model
Authors: L. Elisa Celis; Amit Kumar; Anay Mehrotra; Nisheeth K Vishnoi
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Biases with respect to socially-salient attributes of individuals have been well documented in evaluation processes used in settings such as admissions and hiring. We view such an evaluation process as a transformation of a  distribution of the true utility of an individual for a task to an observed distribution and model it as a solution to a loss minimization problem subject to an information constraint. Our model has two parameters that have been identified as factors leading to biases: the resource-information trade-off parameter in the information constraint and the risk-averseness parameter in the loss function.  We characterize the distributions that arise from our model and study the effect of the parameters on the observed distribution. The outputs of our model enrich the class of distributions that can be used to capture variation across groups in the observed evaluations. We empirically validate our model by fitting real-world datasets and use it to study the effect of interventions in a downstream selection task. These results contribute to an understanding of the emergence of bias in evaluation processes and provide tools to guide the deployment of interventions to mitigate biases.
SNAP: Self-Supervised Neural Maps for Visual Positioning and Semantic Understanding
Authors: Paul-Edouard Sarlin; Eduard Trulls; Marc Pollefeys; Jan Hosang; Simon Lynen
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Semantic 2D maps are commonly used by humans and machines for navigation purposes, whether it's walking or driving. However, these maps have limitations: they lack detail, often contain inaccuracies, and are difficult to create and maintain, especially in an automated fashion. Can we use  _raw imagery_ to automatically create _better maps_ that can be easily interpreted by both humans and machines? We introduce SNAP, a deep network that learns rich 2D _neural_ maps from ground-level and overhead images. We train our model to align neural maps estimated from different inputs, supervised only with camera poses over tens of millions of StreetView images. SNAP can resolve the location of challenging image queries beyond the reach of traditional methods, outperforming the state of the art in localization by a large margin. Moreover, our neural maps encode not only geometry and appearance but also high-level semantics, discovered without explicit supervision. This enables effective pre-training for data-efficient semantic scene understanding, with the potential to unlock cost-efficient creation of more detailed maps.
Beyond Uniform Sampling: Offline Reinforcement Learning with Imbalanced Datasets
Authors: Zhang-Wei Hong; Aviral Kumar; Sathwik Karnik; Abhishek Bhandwaldar; Akash Srivastava; Joni Pajarinen; Romain Laroche; Abhishek Gupta; Pulkit Agrawal
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

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.
Discrete-Smoothness in Online Algorithms with Predictions
Authors: Yossi Azar; Debmalya Panigrahi; Noam Touitou
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: In recent years, there has been an increasing focus on designing online algorithms with (machine-learned) predictions. The ideal learning-augmented algorithm is comparable to the optimum when given perfect predictions (consistency), to the best online approximation for arbitrary predictions (robustness), and should interpolate between these extremes as a smooth function of the prediction error. In this paper, we quantify these guarantees in terms of a general property that we call discrete-smoothness, and achieve discrete-smooth algorithms for online covering, specifically the facility location and set cover problems. For set cover, our work improves the results of Bamas, Maggiori, and Svensson (2020) by augmenting consistency and robustness with smoothness guarantees. For facility location, our work improves on prior work by Almanza et al. (2021) by generalizing to nonuniform costs and also providing smoothness guarantees by augmenting consistency and robustness.
Efficient RL with Impaired Observability: Learning to Act with Delayed and Missing State Observations
Authors: Minshuo Chen; Yu Bai; H. Vincent Poor; Mengdi Wang
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: In real-world reinforcement learning (RL) systems, various forms of {\it impaired observability} can complicate matters. These situations arise when an agent is unable to observe the most recent state of the system due to latency or lossy channels, yet the agent must still make real-time decisions. This paper introduces a theoretical investigation into efficient RL in control systems where agents must act with delayed and missing state observations. We establish near-optimal regret bounds, of the form $\tilde{\mathcal{O}}(\sqrt{{\rm poly}(H) SAK})$, for RL in both the delayed and missing observation settings. Despite impaired observability posing significant challenges to the policy class and planning, our results demonstrate that learning remains efficient, with the regret bound optimally depending on the state-action size of the original system. Additionally, we provide a characterization of the performance of the optimal policy under impaired observability, comparing it to the optimal value obtained with full observability.
SwiFT: Swin 4D fMRI Transformer
Authors: Peter Yongho Kim; Junbeom Kwon; Sunghwan Joo; Sangyoon Bae; Donggyu Lee; Yoonho Jung; Shinjae Yoo; Jiook Cha; Taesup Moon
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Modeling spatiotemporal brain dynamics from high-dimensional data, such as functional Magnetic Resonance Imaging (fMRI), is a formidable task in neuroscience. Existing approaches for fMRI analysis utilize hand-crafted features, but the process of feature extraction risks losing essential information in fMRI scans. To address this challenge, we present SwiFT (Swin 4D fMRI Transformer), a Swin Transformer architecture that can learn brain dynamics directly from fMRI volumes in a memory and computation-efficient manner. SwiFT achieves this by implementing a 4D window multi-head self-attention mechanism and absolute positional embeddings. We evaluate SwiFT using multiple large-scale resting-state fMRI datasets, including the Human Connectome Project (HCP), Adolescent Brain Cognitive Development (ABCD), and UK Biobank (UKB) datasets, to predict sex, age, and cognitive intelligence. Our experimental outcomes reveal that SwiFT consistently outperforms recent state-of-the-art models. Furthermore, by leveraging its end-to-end learning capability, we show that contrastive loss-based self-supervised pre-training of SwiFT can enhance performance on downstream tasks. Additionally, we employ an explainable AI method to identify the brain regions associated with sex classification. To our knowledge, SwiFT is the first Swin Transformer architecture to process dimensional spatiotemporal brain functional data in an end-to-end fashion. Our work holds substantial potential in facilitating scalable learning of functional brain imaging in neuroscience research by reducing the hurdles associated with applying Transformer models to high-dimensional fMRI.
Beyond Deep Ensembles: A Large-Scale Evaluation of Bayesian Deep Learning under Distribution Shift
Authors: Florian Seligmann; Philipp Becker; Michael Volpp; Gerhard Neumann
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Bayesian deep learning (BDL) is a promising approach to achieve well-calibrated predictions on distribution-shifted data. Nevertheless, there exists no large-scale survey that evaluates recent SOTA methods on diverse, realistic, and challenging benchmark tasks in a systematic manner. To provide a clear picture of the current state of BDL research, we evaluate modern BDL algorithms on real-world datasets from the WILDS collection containing challenging classification and regression tasks, with a focus on generalization capability and calibration under distribution shift. We compare the algorithms on a wide range of large, convolutional and transformer-based neural network architectures. In particular, we investigate a signed version of the expected calibration error that reveals whether the methods are over- or underconfident, providing further insight into the behavior of the methods. Further, we provide the first systematic evaluation of BDL for fine-tuning large pre-trained models, where training from scratch is prohibitively expensive. Finally, given the recent success of Deep Ensembles, we extend popular single-mode posterior approximations to multiple modes by the use of ensembles.   While we find that ensembling single-mode approximations generally improves the generalization capability and calibration of the models by a significant margin, we also identify a failure mode of ensembles when finetuning large transformer-based language models.
  In this setting, variational inference based approaches such as last-layer Bayes By Backprop outperform other methods in terms of accuracy by a large margin, while modern approximate inference algorithms such as SWAG achieve the best calibration.
AD-PT: Autonomous Driving Pre-Training with Large-scale Point Cloud Dataset
Authors: Jiakang Yuan; Bo Zhang; Xiangchao Yan; Botian Shi; Tao Chen; Yikang LI; Yu Qiao
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: It is a long-term vision for Autonomous Driving (AD) community that the perception models can learn from a large-scale point cloud dataset, to obtain unified representations that can achieve promising results on different tasks or benchmarks. Previous works mainly focus on the self-supervised pre-training pipeline, meaning that they perform the pre-training and fine-tuning on the same benchmark, which is difficult to attain the performance scalability and cross-dataset application for the pre-training checkpoint.  In this paper, for the first time, we are committed to building a large-scale pre-training point-cloud dataset with diverse data distribution, and meanwhile learning generalizable representations from such a diverse pre-training dataset. We formulate the point-cloud pre-training task as a semi-supervised problem, which leverages the few-shot labeled and massive unlabeled point-cloud data to generate the unified backbone representations that can be directly applied to many baseline models and benchmarks, decoupling the AD-related pre-training process and downstream fine-tuning task. During the period of backbone pre-training, by enhancing the scene- and instance-level distribution diversity and exploiting the backbone's ability to learn from unknown instances, we achieve significant performance gains on a series of downstream perception benchmarks including Waymo, nuScenes, and KITTI, under different baseline models like PV-RCNN++, SECOND, CenterPoint.
Calibrating Neural Simulation-Based Inference with Differentiable Coverage Probability
Authors: Maciej Falkiewicz; Naoya Takeishi; Imahn Shekhzadeh; Antoine Wehenkel; Arnaud Delaunoy; Gilles Louppe; Alexandros Kalousis
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Bayesian inference allows expressing the uncertainty of posterior belief under a probabilistic model given prior information and the likelihood of the evidence. Predominantly, the likelihood function is only implicitly established by a simulator posing the need for simulation-based inference (SBI). However, the existing algorithms can yield overconfident posteriors (Hermans *et al.*, 2022) defeating the whole purpose of credibility if the uncertainty quantification is inaccurate. We propose to include a calibration term directly into the training objective of the neural model in selected amortized SBI techniques. By introducing a relaxation of the classical formulation of calibration error we enable end-to-end backpropagation. The proposed method is not tied to any particular neural model and brings moderate computational overhead compared to the profits it introduces. It is directly applicable to existing computational pipelines allowing reliable black-box posterior inference. We empirically show on six benchmark problems that the proposed method achieves competitive or better results in terms of coverage and expected posterior density than the previously existing approaches.
Explore In-Context Learning for 3D Point Cloud Understanding
Authors: Zhongbin Fang; Xiangtai Li; Xia Li; Joachim M. Buhmann; Chen Change Loy; Mengyuan Liu
Venue: NeurIPS 2023 (NeurIPS 2023 spotlight)

Abstract: With the rise of large-scale models trained on broad data, in-context learning has become a new learning paradigm that has demonstrated significant potential in natural language processing and computer vision tasks. Meanwhile, in-context learning is still largely unexplored in the 3D point cloud domain. Although masked modeling has been successfully applied for in-context learning in 2D vision, directly extending it to 3D point clouds remains a formidable challenge. In the case of point clouds, the tokens themselves are the point cloud positions (coordinates) that are masked during inference. Moreover, position embedding in previous works may inadvertently introduce information leakage. To address these challenges, we introduce a novel framework, named Point-In-Context, designed especially for in-context learning in 3D point clouds, where both inputs and outputs are modeled as coordinates for each task. Additionally, we propose the Joint Sampling module, carefully designed to work in tandem with the general point sampling operator, effectively resolving the aforementioned technical issues. We conduct extensive experiments to validate the versatility and adaptability of our proposed methods in handling a wide range of tasks. Furthermore, with a more effective prompt selection strategy, our framework surpasses the results of individually trained models.
A-NeSI: A Scalable Approximate Method for Probabilistic Neurosymbolic Inference
Authors: Emile van Krieken; Thiviyan Thanapalasingam; Jakub M. Tomczak; Frank Van Harmelen; Annette Ten Teije
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: We study the problem of combining neural networks with symbolic reasoning. Recently introduced frameworks for Probabilistic Neurosymbolic Learning (PNL), such as DeepProbLog, perform exponential-time exact inference, limiting the scalability of PNL solutions. We introduce Approximate Neurosymbolic Inference (A-NeSI): a new framework for PNL that uses neural networks for scalable approximate inference. A-NeSI 1) performs approximate inference in polynomial time without changing the semantics of probabilistic logics; 2) is trained using data generated by the background knowledge; 3) can generate symbolic explanations of predictions; and 4) can guarantee the satisfaction of logical constraints at test time, which is vital in safety-critical applications. Our experiments show that A-NeSI is the first end-to-end method to solve three neurosymbolic tasks with exponential combinatorial scaling. Finally, our experiments show that A-NeSI achieves explainability and safety without a penalty in performance.
A Unified Framework for Uniform Signal Recovery in Nonlinear Generative Compressed Sensing
Authors: Junren Chen; Jonathan Scarlett; Michael Ng; Zhaoqiang Liu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: In generative compressed sensing (GCS), we want to recover a signal $\mathbf{x^*}\in\mathbb{R}^n$ from $m$ measurements ($m\ll n$) using a generative prior $\mathbf{x^*}\in G(\mathbb{B}_2^k(r))$, where $G$ is typically an $L$-Lipschitz continuous generative model and $\mathbb{B}_2^k(r)$ represents the radius-$r$ $\ell_2$-ball in $\mathbb{R}^k$. Under nonlinear measurements, most prior results are non-uniform, i.e., they hold with high probability for a fixed $\mathbf{x^*}$ rather than for all $\mathbf{x^*}$ simultaneously. In this paper, we build a unified framework to derive uniform recovery guarantees for nonlinear GCS where the observation model is nonlinear and possibly discontinuous or unknown. Our framework accommodates GCS with 1-bit/uniformly quantized observations and single index model as canonical examples. Specifically, using a single   realization of the sensing ensemble and generalized Lasso,   all $\mathbf{x^*}\in G(\mathbb{B}_2^k(r))$ can be recovered up to an $\ell_2$-error at most $\epsilon$ using roughly $\tilde{O}({k}/{\epsilon^2})$ samples, with omitted logarithmic factors typically being dominated by $\log L$.  Notably, this almost coincides with existing non-uniform guarantees up to logarithmic factors, hence the uniformity costs very little.    As part of our technical contributions, we introduce Lipschitz approximation to handle discontinuous observation models.    We also develop a concentration inequality  that produces tighter bound for product process whose index sets have low metric entropy.  Experimental results are presented to corroborate our theory.
Fused Gromov-Wasserstein Graph Mixup for Graph-level Classifications
Authors: Xinyu Ma; Xu Chu; Yasha Wang; Yang Lin; Junfeng Zhao; Liantao Ma; Wenwu Zhu
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Graph data augmentation has shown superiority in enhancing generalizability and robustness of GNNs in graph-level classifications. However, existing methods primarily focus on the augmentation in the graph signal space and the graph structure space independently, neglecting the joint interaction between them. In this paper, we address this limitation by formulating the problem as an optimal transport problem that aims to find an optimal inter-graph node matching strategy considering the interactions between graph structures and signals. To solve this problem, we propose a novel graph mixup algorithm called FGWMixup, which seeks a "midpoint" of source graphs in the Fused Gromov-Wasserstein (FGW) metric space. To enhance the scalability of our method, we introduce a relaxed FGW solver that accelerates FGWMixup by improving the convergence rate from $\mathcal{O}(t^{-1})$ to $\mathcal{O}(t^{-2})$. Extensive experiments conducted on five datasets using both classic (MPNNs) and advanced (Graphormers) GNN backbones demonstrate that \mname\xspace effectively improves the generalizability and robustness of GNNs. Codes are available at https://github.com/ArthurLeoM/FGWMixup.
Relative Entropic Optimal Transport: a (Prior-aware) Matching Perspective to (Unbalanced) Classification
Authors: Liangliang Shi; Haoyu Zhen; Gu Zhang; Junchi Yan
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Classification is a fundamental problem in machine learning, and considerable efforts have been recently devoted to the demanding long-tailed setting due to its prevalence in nature. Departure from the Bayesian framework, this paper rethinks classification from a matching perspective by studying the matching probability between samples and labels with optimal transport (OT) formulation. Specifically, we first propose a new variant of optimal transport, called Relative Entropic Optimal Transport (RE-OT), which guides the coupling solution to a known prior information matrix. We gives some theoretical results and their proof for RE-OT and surprisingly find RE-OT can help to deblur for barycenter images. Then we adopt inverse RE-OT for training long-tailed data and find that the loss derived from RE-OT has a similar form to Softmax-based cross-entropy loss, indicating a close connection between optimal transport and classification and the potential for transferring concepts between these two academic fields, such as barycentric projection in OT, which can map the labels back to the feature space. We further derive an epoch-varying RE-OT loss, and do the experiments on unbalanced image classification,  molecule classification, instance segmentation and representation learning. Experimental results show its effectiveness.
Implicit Transfer Operator Learning: Multiple Time-Resolution Models for Molecular Dynamics
Authors: Mathias Schreiner; Ole Winther; Simon Olsson
Venue: NeurIPS 2023 (NeurIPS 2023 poster)

Abstract: Computing properties of molecular systems rely on estimating expectations of the (unnormalized) Boltzmann distribution. Molecular dynamics (MD) is a broadly adopted technique to approximate such quantities. However, stable simulations rely on very small integration time-steps ($10^{-15}\,\mathrm{s}$), whereas convergence of some moments, e.g. binding free energy or rates, might rely on sampling processes on time-scales as long as $10^{-1}\, \mathrm{s}$, and these simulations must be repeated for every molecular system independently. Here, we present Implicit Transfer Operator (ITO) Learning, a framework to learn surrogates of the simulation process with multiple time-resolutions. We implement ITO with denoising diffusion probabilistic models with a new SE(3) equivariant architecture and show the resulting models can generate self-consistent stochastic dynamics across multiple time-scales, even when the system is only partially observed. Finally, we present a coarse-grained CG-SE3-ITO model which can quantitatively model all-atom molecular dynamics using only coarse molecular representations. As such, ITO provides an important step towards multiple time- and space-resolution acceleration of MD. Code is available at \href{https://github.com/olsson-group/ito}{https://github.com/olsson-group/ito}.