mtybilly/Instruct2DS huggingface dataset:
Structuring Uncertainty for Fine-Grained Sampling in Stochastic Segmentation Networks
Authors: Jakob Gawlikowski, Julia Niebling Frank Nussbaum
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In image segmentation, the classic approach of learning a deterministic segmentation neither accounts for noise and ambiguity in the data nor for expert disagreements about the correct segmentation. This has been addressed by architectures that predict heteroscedastic (input-dependent) segmentation uncertainty, which indicates regions of segmentations that should be treated with care. What is missing are structural insights into the uncertainty, which would be desirable for interpretability and systematic adjustments. In the context of state-of-the-art stochastic segmentation networks (SSNs), we solve this issue by dismantling the overall predicted uncertainty into smaller uncertainty components. We obtain them directly from the low-rank Gaussian distribution for the logits in the network head of SSNs, based on a previously unconsidered view of this distribution as a factor model. The rank subsequently encodes a number of latent variables, each of which controls an individual uncertainty component. Hence, we can use the latent variables (called factors) for fine-grained sample control, thereby solving an open problem from previous work. There is one caveat though--factors are only unique up to orthogonal rotations. Factor rotations allow us to structure the uncertainty in a way that endorses simplicity, non-redundancy, and separation among the individual uncertainty components. To make the overall and factor-specific uncertainties at play comprehensible, we introduce flow probabilities that quantify deviations from the mean prediction and can also be used for uncertainty visualization. We show on medical-imaging, earth-observation, and traffic-scene data that rotation criteria based on factor-specific flow probabilities consistently yield the best factors for fine-grained sampling.
Fair Bayes-Optimal Classifiers Under Predictive Parity
Authors: Edgar Dobriban, Guang Cheng Xianli Zeng
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Increasing concerns about disparate effects of AI have motivated a great deal of work on fair machine learning. Existing works mainly focus on independence- and separation-based measures (e.g., demographic parity, equality of opportunity, equalized odds), while sufficiency-based measures such as predictive parity are much less studied. This paper considers predictive parity, which requires equalizing the probability of success given a positive prediction among different protected groups. We prove that, if the overall performances of different groups vary only moderately, all fair Bayes-optimal classifiers under predictive parity are group-wise thresholding rules. Perhaps surprisingly, this may not hold if group performance levels vary widely; in this case, we find that predictive parity among protected groups may lead to within-group unfairness. We then propose an algorithm we call FairBayes-DPP, aiming to ensure predictive parity when our condition is satisfied. FairBayes-DPP is an adaptive thresholding algorithm that aims to achieve predictive parity, while also seeking to maximize test accuracy. We provide supporting experiments conducted on synthetic and empirical data.
Pre-Train Your Loss: Easy Bayesian Transfer Learning with Informative Priors
Authors: Micah Goldblum, Hossein Souri, Sanyam Kapoor, Chen Zhu, Yann LeCun, Andrew G Wilson Ravid Shwartz-Ziv
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Deep learning is increasingly moving towards a transfer learning paradigm whereby large foundation models are fine-tuned on downstream tasks, starting from an initialization learned on the source task. But an initialization contains relatively little information about the source task, and does not reflect the belief that our knowledge of the source task should affect the locations and shape of optima on the downstream task.Instead, we show that we can learn highly informative posteriors from the source task, through supervised or self-supervised approaches, which then serve as the basis for priors that modify the whole loss surface on the downstream task. This simple modular approach enables significant performance gains and more data-efficient learning on a variety of downstream classification and segmentation tasks, serving as a drop-in replacement for standard pre-training strategies. These highly informative priors also can be saved for future use, similar to pre-trained weights, and stand in contrast to the zero-mean isotropic uninformative priors that are typically used in Bayesian deep learning.
Unsupervised Adaptation  from Repeated Traversals for Autonomous Driving
Authors: Cheng Perng Phoo, Katie Luo, Travis Zhang, Wei-Lun Chao, Bharath Hariharan, Mark Campbell, Kilian Q. Weinberger Yurong You
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: For a self-driving car to operate reliably, its perceptual system must generalize to the end-user's environment --- ideally without additional annotation efforts. One potential solution is to leverage unlabeled data (e.g., unlabeled LiDAR point clouds) collected from the end-users' environments (i.e. target domain) to adapt the system to the difference between training and testing environments. While extensive research has been done on such an unsupervised domain adaptation problem, one fundamental problem lingers: there is no reliable signal in the target domain to supervise the adaptation process. To overcome this issue we observe that it is easy to collect unsupervised data from multiple traversals of repeated routes. While different from conventional unsupervised domain adaptation, this assumption is extremely realistic since many drivers share the same roads. We show that this simple additional assumption is sufficient to obtain a potent signal that allows us to perform iterative self-training of 3D object detectors on the target domain. Concretely, we generate pseudo-labels with the out-of-domain detector but reduce false positives by removing detections of supposedly mobile objects that are persistent across traversals. Further, we reduce false negatives by encouraging predictions in regions that are not persistent. We experiment with our approach on two large-scale driving datasets and show remarkable improvement in 3D object detection of cars, pedestrians, and cyclists, bringing us a step closer to generalizable autonomous driving.
Training language models to follow instructions with human feedback
Authors: Jeffrey Wu, Xu Jiang, Diogo Almeida, Carroll Wainwright, Pamela Mishkin, Chong Zhang, Sandhini Agarwal, Katarina Slama, Alex Ray, John Schulman, Jacob Hilton, Fraser Kelton, Luke Miller, Maddie Simens, Amanda Askell, Peter Welinder, Paul F Christiano, Jan Leike, Ryan Lowe Long Ouyang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Making language models bigger does not inherently make them better at following a user's intent. For example, large language models can generate outputs that are untruthful, toxic, or simply not helpful to the user. In other words, these models are not aligned with their users. In this paper, we show an avenue for aligning language models with user intent on a wide range of tasks by fine-tuning with human feedback. Starting with a set of labeler-written prompts and prompts submitted through a language model API, we collect a dataset of labeler demonstrations of the desired model behavior, which we use to fine-tune GPT-3 using supervised learning. We then collect a dataset of rankings of model outputs, which we use to further fine-tune this supervised model using reinforcement learning from human feedback. We call the resulting models InstructGPT. In human evaluations on our prompt distribution, outputs from the 1.3B parameter InstructGPT model are preferred to outputs from the 175B GPT-3, despite having 100x fewer parameters. Moreover, InstructGPT models show improvements in truthfulness and reductions in toxic output generation while having minimal performance regressions on public NLP datasets. Even though InstructGPT still makes simple mistakes, our results show that fine-tuning with human feedback is a promising direction for aligning language models with human intent.
Byzantine Spectral Ranking
Authors: Arun Rajkumar, John Augustine Arnhav Datar
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We study the problem of rank aggregation where the goal is to obtain a global ranking by aggregating pair-wise comparisons of voters over a set of items. We consider an adversarial setting where the voters are partitioned into two sets. The first set votes in a stochastic manner according to the popular score-based Bradley-Terry-Luce (BTL) model for pairwise comparisons. The second set comprises malicious Byzantine voters trying to deteriorate the ranking. We consider a strongly-adversarial scenario where the Byzantine voters know the BTL scores, the votes of the good voters, the algorithm, and can collude with each other. We first show that the popular spectral ranking based Rank-Centrality algorithm, though optimal for the BTL model, does not perform well even when a small constant fraction of the voters are Byzantine.We introduce the Byzantine Spectral Ranking Algorithm (and a faster variant of it), which produces a reliable ranking when the number of good voters exceeds the number of Byzantine voters. We show that no algorithm can produce a satisfactory ranking with probability > 1/2 for all BTL weights when there are more Byzantine voters than good voters, showing that our algorithm works for all possible population fractions. We support our theoretical results with experimental results on synthetic and real datasets to demonstrate the failure of the Rank-Centrality algorithm under several adversarial scenarios and how the proposed Byzantine Spectral Ranking algorithm is robust in obtaining good rankings.
Non-rigid Point Cloud Registration with Neural Deformation Pyramid
Authors: Tatsuya Harada YANG LI
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Non-rigid point cloud registration is a key component in many computer vision and computer graphics applications. The high complexity of the unknown non-rigid motion make this task a challenging problem. In this paper, we break down this problem via hierarchical motion decomposition. Our method called Neural Deformation Pyramid (NDP) represents non-rigid motion using a pyramid architecture. Each pyramid level, denoted by a Multi-Layer Perception (MLP), takes as input a sinusoidally encoded 3D point and outputs its motion increments from the previous level. The sinusoidal function starts with a low input frequency and gradually increases when the pyramid level goes down. This allows a multi-level rigid to nonrigid motion decomposition and also speeds up the solving by ×50 times compared to the existing MLP-based approach. Our method achieves advanced partial-to-partial non-rigid point cloud registration results on the 4DMatch/4DLoMatchbenchmark under both no-learned and supervised settings.
Provably tuning the ElasticNet across instances
Authors: Misha Khodak, Dravyansh Sharma, Ameet Talwalkar Maria-Florina F Balcan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: An important unresolved challenge in the theory of regularization is to set the regularization coefficients of popular techniques like the ElasticNet with general provable guarantees. We consider the problem of tuning the regularization parameters of Ridge regression, LASSO, and the ElasticNet across multiple problem instances, a setting that encompasses both cross-validation and multi-task hyperparameter optimization. We obtain a novel structural result for the ElasticNet which characterizes the loss as a function of the tuning parameters as a piecewise-rational function with algebraic boundaries. We use this to bound the structural complexity of the regularized loss functions and show generalization guarantees for tuning the ElasticNet regression coefficients in the statistical setting. We also consider the more challenging online learning setting, where we show vanishing average expected regret relative to the optimal parameter pair. We further extend our results to tuning classification algorithms obtained by thresholding regression fits regularized by Ridge, LASSO, or ElasticNet. Our results are the first general learning-theoretic guarantees for this important class of problems that avoid strong assumptions on the data distribution. Furthermore, our guarantees hold for both validation and popular information criterion objectives.
PlasticityNet: Learning to Simulate Metal, Sand, and Snow for Optimization Time Integration
Authors: Yadi Cao, Minchen Li, Yin Yang, Craig Schroeder, Chenfanfu Jiang Xuan Li
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In this paper, we propose a neural network-based approach for learning to represent the behavior of plastic solid materials ranging from rubber and metal to sand and snow. Unlike elastic forces such as spring forces, these plastic forces do not result from the positional gradient of any potential energy, imposing great challenges on the stability and flexibility of their simulation. Our method effectively resolves this issue by learning a generalizable plastic energy whose derivative closely matches the analytical behavior of plastic forces. Our method, for the first time, enables the simulation of a wide range of arbitrary elasticity-plasticity combinations using time step-independent, unconditionally stable optimization-based time integrators. We demonstrate the efficacy of our method by learning and producing challenging 2D and 3D effects of metal, sand, and snow with complex dynamics.
Synthetic Model Combination: An Instance-wise Approach to Unsupervised Ensemble Learning
Authors: Mihaela van der Schaar Alex Chan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Consider making a prediction over new test data without any opportunity to learn from a training set of labelled data - instead given access to a set of expert models and their predictions alongside some limited information about the dataset used to train them. In scenarios from finance to the medical sciences, and even consumer practice, stakeholders have developed models on private data they either cannot, or do not want to, share. Given the value and legislation surrounding personal information, it is not surprising that only the models, and not the data, will be released - the pertinent question becoming: how best to use these models? Previous work has focused on global model selection or ensembling, with the result of a single final model across the feature space. Machine learning models perform notoriously poorly on data outside their training domain however, and so we argue that when ensembling models the weightings for individual instances must reflect their respective domains - in other words models that are more likely to have seen information on that instance should have more attention paid to them. We introduce a method for such an instance-wise ensembling of models, including a novel representation learning step for handling sparse high-dimensional domains. Finally, we demonstrate the need and generalisability of our method on classical machine learning tasks as well as highlighting a real world use case in the pharmacological setting of vancomycin precision dosing.
Power and limitations of single-qubit native quantum neural networks
Authors: Hongshun Yao, Mujin Li, Xin Wang Zhan Yu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Quantum neural networks (QNNs) have emerged as a leading strategy to establish applications in machine learning, chemistry, and optimization. While the applications of QNN have been widely investigated, its theoretical foundation remains less understood. In this paper, we formulate a theoretical framework for the expressive ability of data re-uploading quantum neural networks that consist of interleaved encoding circuit blocks and trainable circuit blocks. First, we prove that single-qubit quantum neural networks can approximate any univariate function by mapping the model to a partial Fourier series. We in particular establish the exact correlations between the parameters of the trainable gates and the Fourier coefficients, resolving an open problem on the universal approximation property of QNN. Second, we discuss the limitations of single-qubit native QNNs on approximating multivariate functions by analyzing the frequency spectrum and the flexibility of Fourier coefficients. We further demonstrate the expressivity and limitations of single-qubit native QNNs via numerical experiments. We believe these results would improve our understanding of QNNs and provide a helpful guideline for designing powerful QNNs for machine learning tasks.
Hedging as Reward Augmentation in Probabilistic Graphical Models
Authors: Radu Marinescu Debarun Bhattacharjya
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Most people associate the term `hedging' exclusively with financial applications, particularly the use of financial derivatives. We argue that hedging is an activity that human and machine agents should engage in more broadly, even when the agent's value is not necessarily in monetary units. In this paper, we propose a decision-theoretic view of hedging based on augmenting a probabilistic graphical model -- specifically a Bayesian network or an influence diagram -- with a reward. Hedging is therefore posed as a particular kind of graph manipulation, and can be viewed as analogous to control/intervention and information gathering related analysis. Effective hedging occurs when a risk-averse agent finds opportunity to balance uncertain rewards in their current situation. We illustrate the concepts with examples and counter-examples, and conduct experiments to demonstrate the properties and applicability of the proposed computational tools that enable agents to proactively identify potential hedging opportunities in real-world situations.
Debiased, Longitudinal and Coordinated Drug Recommendation through Multi-Visit Clinic Records
Authors: Shufang Xie, Shuqi Li, Yuhan Chen, Ji-Rong Wen, Rui Yan Hongda Sun
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: AI-empowered drug recommendation has become an important task in healthcare research areas, which offers an additional perspective to assist human doctors with more accurate and more efficient drug prescriptions. Generally, drug recommendation is based on patients' diagnosis results in the electronic health records. We assume that there are three key factors to be addressed in drug recommendation: 1) elimination of recommendation bias due to limitations of observable information, 2) better utilization of historical health condition and 3) coordination of multiple drugs to control safety. To this end, we propose DrugRec, a causal inference based drug recommendation model. The causal graphical model can identify and deconfound the recommendation bias with front-door adjustment. Meanwhile, we model the multi-visit in the causal graph to characterize a patient's historical health conditions. Finally, we model the drug-drug interactions (DDIs) as the propositional satisfiability (SAT) problem, and solving the SAT problem can help better coordinate the recommendation. Comprehensive experiment results show that our proposed model achieves state-of-the-art performance on the widely used datasets MIMIC-III and MIMIC-IV, demonstrating the effectiveness and safety of our method.
Disentangling Causal Effects from Sets of Interventions in the Presence of Unobserved Confounders
Authors: Ciarán Gilligan-Lee, Rishabh Mehrotra, Mounia Lalmas Olivier Jeunen
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The ability to answer causal questions is crucial in many domains, as causal inference allows one to understand the impact of interventions. In many applications, only a single intervention is possible at a given time. However, in some important areas, multiple interventions are concurrently applied. Disentangling the effects of single interventions from jointly applied interventions is a challenging task---especially as simultaneously applied interventions can interact. This problem is made harder still by unobserved confounders, which influence both treatments and outcome. We address this challenge by aiming to learn the  effect of a single-intervention  from  both observational data and sets of interventions. We prove that this is not generally possible, but provide identification proofs demonstrating that it can be achieved under non-linear continuous structural causal models with additive, multivariate Gaussian noise---even when unobserved confounders are present. Importantly, we show how to incorporate observed covariates and learn heterogeneous treatment effects. Based on the identifiability proofs, we provide an algorithm that learns the causal model parameters by pooling data from different regimes and jointly maximising the combined likelihood. The effectiveness of our method is empirically demonstrated on both synthetic and real-world data.
MATE: Benchmarking Multi-Agent Reinforcement Learning in Distributed Target Coverage Control
Authors: Mickel Liu, Fangwei Zhong, Yaodong Yang, Song-Chun Zhu, Yizhou Wang Xuehai Pan
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: We introduce the Multi-Agent Tracking Environment (MATE), a novel multi-agent environment simulates the target coverage control problems in the real world. MATE hosts an asymmetric cooperative-competitive game consisting of two groups of learning agents--"cameras" and "targets"--with opposing interests. Specifically, "cameras", a group of directional sensors, are mandated to actively control the directional perception area to maximize the coverage rate of targets. On the other side, "targets" are mobile agents that aim to transport cargo between multiple randomly assigned warehouses while minimizing the exposure to the camera sensor networks. To showcase the practicality of MATE, we benchmark the multi-agent reinforcement learning (MARL) algorithms from different aspects, including cooperation, communication, scalability, robustness, and asymmetric self-play. We start by reporting results for cooperative tasks using MARL algorithms (MAPPO, IPPO, QMIX, MADDPG) and the results after augmenting with multi-agent communication protocols (TarMAC, I2C). We then evaluate the effectiveness of the popular self-play techniques (PSRO, fictitious self-play) in an asymmetric zero-sum competitive game. This process of co-evolution between cameras and targets helps to realize a less exploitable camera network. We also observe the emergence of different roles of the target agents while incorporating I2C into target-target communication. MATE is written purely in Python and integrated with OpenAI Gym API to enhance user-friendliness. Our project is released at https://github.com/UnrealTracking/mate.
Receding Horizon Inverse Reinforcement Learning
Authors: Wei Gao, David Hsu Yiqing Xu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Inverse reinforcement learning (IRL) seeks to infer a cost function that explains the underlying goals and  preferences of  expert demonstrations. This paper presents Receding Horizon Inverse Reinforcement Learning (RHIRL), a new IRL algorithm for high-dimensional, noisy, continuous systems with black-box dynamic models. RHIRL addresses two key challenges of IRL: scalability and robustness. To handle high-dimensional continuous systems, RHIRL matches the induced optimal trajectories with expert demonstrations locally in a receding horizon manner and stitches'' together the local solutions to learn the cost; it thereby avoids thecurse of dimensionality''. This contrasts sharply with  earlier algorithms that match with expert demonstrations globally over the entire high-dimensional state space. To be robust against imperfect expert demonstrations and control noise, RHIRL learns a state-dependent cost function ``disentangled'' from system dynamics under mild conditions. Experiments on benchmark tasks show that RHIRL outperforms several leading IRL algorithms in most instances. We also prove that the cumulative error of RHIRL grows linearly with the task duration.
A Reparametrization-Invariant Sharpness Measure Based on Information Geometry
Authors: Sungyoon Lee, Frank Park, Yung-Kyun Noh Cheongjae Jang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: It has been observed that the generalization performance of neural networks correlates with the sharpness of their loss landscape. Dinh et al. (2017) have observed that existing formulations of sharpness measures fail to be invariant with respect to scaling and reparametrization. While some scale-invariant measures have recently been proposed, reparametrization-invariant measures are still lacking. Moreover, they often do not provide any theoretical insights into generalization performance nor lead to practical use to improve the performance. Based on an information geometric analysis of the neural network parameter space, in this paper we propose a reparametrization-invariant sharpness measure that captures the change in loss with respect to changes in the probability distribution modeled by neural networks, rather than with respect to changes in the parameter values. We reveal some theoretical connections of our measure to generalization performance. In particular, experiments confirm that using our measure as a regularizer in neural network training significantly improves performance.
Hyper-Representations as Generative Models: Sampling Unseen Neural Network Weights
Authors: Boris Knyazev, Xavier Giró-i-Nieto, Damian Borth Konstantin Schürholt
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Learning representations of neural network weights given a model zoo is an emerg- ing and challenging area with many potential applications from model inspection, to neural architecture search or knowledge distillation. Recently, an autoencoder trained on a model zoo was able to learn a hyper-representation, which captures intrinsic and extrinsic properties of the models in the zoo. In this work, we ex- tend hyper-representations for generative use to sample new model weights. We propose layer-wise loss normalization which we demonstrate is key to generate high-performing models and several sampling methods based on the topology of hyper-representations. The models generated using our methods are diverse, per- formant and capable to outperform strong baselines as evaluated on several down- stream tasks: initialization, ensemble sampling and transfer learning. Our results indicate the potential of knowledge aggregation from model zoos to new models via hyper-representations thereby paving the avenue for novel research directions.
Multi-Game Decision Transformers
Authors: Ofir Nachum, Mengjiao (Sherry) Yang, Lisa Lee, Daniel Freeman, Sergio Guadarrama, Ian Fischer, Winnie Xu, Eric Jang, Henryk Michalewski, Igor Mordatch Kuang-Huei Lee
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: A longstanding goal of the field of AI is a method for learning a highly capable, generalist agent from diverse experience. In the subfields of vision and language, this was largely achieved by scaling up transformer-based models and training them on large, diverse datasets. Motivated by this progress, we investigate whether the same strategy can be used to produce generalist reinforcement learning agents. Specifically, we show that a single transformer-based model – with a single set of weights – trained purely offline can play a suite of up to 46 Atari games simultaneously at close-to-human performance. When trained and evaluated appropriately, we find that the same trends observed in language and vision hold, including scaling of performance with model size and rapid adaptation to new games via fine-tuning. We compare several approaches in this multi-game setting, such as online and offline RL methods and behavioral cloning, and find that our Multi-Game Decision Transformer models offer the best scalability and performance. We release the pre-trained models and code to encourage further research in this direction.
Improving Transformer with an Admixture of Attention Heads
Authors: Tam Nguyen, Hai Do, Khai Nguyen, Vishwanath Saragadam, Minh Pham, Khuong Duy Nguyen, Nhat Ho, Stanley Osher Tan Nguyen
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Transformers with multi-head self-attention have achieved remarkable success in sequence modeling and beyond. However, they suffer from high computational and memory complexities for computing the attention matrix at each head. Recently, it has been shown that those attention matrices lie on a low-dimensional manifold and, thus, are redundant. We propose the Transformer with a Finite Admixture of Shared Heads (FiSHformers), a novel class of efficient and flexible transformers that allow the sharing of attention matrices between attention heads. At the core of FiSHformer is a novel finite admixture model of shared heads (FiSH) that samples attention matrices from a set of global attention matrices. The number of global attention matrices is much smaller than the number of local attention matrices generated. FiSHformers directly learn these global attention matrices rather than the local ones as in other transformers, thus significantly improving the computational and memory efficiency of the model. We empirically verify the advantages of the FiSHformer over the baseline transformers in a wide range of practical applications including language modeling, machine translation, and image classification. On the WikiText-103,  IWSLT'14 De-En and WMT'14 En-De, FiSHformers use much fewer floating-point operations per second (FLOPs), memory, and parameters compared to the baseline transformers.
Flexible Diffusion Modeling of Long Videos
Authors: Saeid Naderiparizi, Vaden Masrani, Christian Weilbach, Frank Wood William Harvey
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We present a framework for video modeling based on denoising diffusion probabilistic models that produces long-duration video completions in a variety of realistic environments. We introduce a generative model that can at test-time sample any arbitrary subset of video frames conditioned on any other subset and present an architecture adapted for this purpose. Doing so allows us to efficiently compare and optimize a variety of schedules for the order in which frames in a long video are sampled and use selective sparse and long-range conditioning on previously sampled frames.  We demonstrate improved video modeling over prior work on a number of datasets and sample temporally coherent videos over 25 minutes in length.  We additionally release a new video modeling dataset and semantically meaningful metrics based on videos generated in the CARLA autonomous driving simulator.
Towards Reasonable Budget Allocation in Untargeted Graph Structure Attacks via Gradient Debias
Authors: Yun Luo, Lirong Wu, Zicheng Liu, Stan Z. Li Zihan Liu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: It has become cognitive inertia to employ cross-entropy loss function in classification related tasks. In the untargeted attacks on graph structure, the gradients derived from the attack objective are the attacker's basis for evaluating a perturbation scheme. Previous methods use negative cross-entropy loss as the attack objective in attacking node-level classification models. However, the suitability of the cross-entropy function for constructing the untargeted attack objective has yet been discussed in previous works. This paper argues about the previous unreasonable attack objective from the perspective of budget allocation. We demonstrate theoretically and empirically that negative cross-entropy tends to produce more significant gradients from nodes with lower confidence in the labeled classes, even if the predicted classes of these nodes have been misled. To free up these inefficient attack budgets, we propose a simple attack model for untargeted attacks on graph structure based on a novel attack objective which generates unweighted gradients on graph structures that are not affected by the node confidence. By conducting experiments in gray-box poisoning attack scenarios, we demonstrate that a reasonable budget allocation can significantly improve the effectiveness of gradient-based edge perturbations without any extra hyper-parameter.
ToDD: Topological Compound Fingerprinting in Computer-Aided Drug Discovery
Authors: Baris Coskunuzer, Yulia Gel, Ignacio Segovia-Dominguez, Yuzhou Chen, Bulent Kiziltan Andaç Demir
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In computer-aided drug discovery (CADD), virtual screening (VS) is used for comparing a library of compounds against known active ligands to identify the drug candidates that are most likely to bind to a molecular target. Most VS methods to date have focused on using canonical compound representations (e.g., SMILES strings, Morgan fingerprints) or generating alternative fingerprints of the compounds by training progressively more complex variational autoencoders (VAEs) and graph neural networks (GNNs). Although VAEs and GNNs led to significant improvements in VS performance, these methods suffer from reduced performance when scaling to large virtual compound datasets. The performance of these methods has shown only incremental improvements in the past few years. To address this problem, we developed a novel method using multiparameter persistence (MP) homology that produces topological fingerprints of the compounds as multidimensional vectors. Our primary contribution is framing the VS process as a new topology-based graph ranking problem by partitioning a compound into chemical substructures informed by the periodic properties of its atoms and extracting their persistent homology features at multiple resolution levels. We show that the margin loss fine-tuning of pretrained Triplet networks attains highly competitive results in differentiating between compounds in the embedding space and ranking their likelihood of becoming effective drug candidates. We further establish theoretical guarantees for the stability properties of our proposed MP signatures, and demonstrate that our models, enhanced by the MP signatures, outperform state-of-the-art methods on benchmark datasets by a wide and highly statistically significant margin (e.g., 93\% gain for Cleves-Jain and 54\% gain for DUD-E Diverse dataset).
Geo-SIC: Learning Deformable Geometric Shapes in Deep Image Classifiers
Authors: Miaomiao Zhang Jian Wang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Deformable shapes provide important and complex geometric features of objects presented in images. However, such information is oftentimes missing or underutilized as implicit knowledge in many image analysis tasks. This paper presents Geo-SIC, the first deep learning model to learn deformable shapes in a deformation space for an improved performance of image classification. We introduce a newly designed framework that (i) simultaneously derives features from both image and latent shape spaces with large intra-class variations; and (ii) gains increased model interpretability by allowing direct access to the underlying geometric features of image data. In particular, we develop a boosted classification network, equipped with an unsupervised learning of geometric shape representations characterized by diffeomorphic transformations within each class. In contrast to previous approaches using pre-extracted shapes, our model provides a more fundamental approach by naturally learning the most relevant shape features jointly with an image classifier. We demonstrate the effectiveness of our method on both simulated 2D images and real 3D brain magnetic resonance (MR) images. Experimental results show that our model substantially improves the image classification accuracy with an additional benefit of increased model interpretability.  Our code is publicly available at https://github.com/jw4hv/Geo-SIC.
A Survey and Datasheet Repository of Publicly Available US Criminal Justice Datasets
Authors: Bradley Butcher, Adrian Weller Miri Zilka
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Criminal justice is an increasingly important application domain for machine learning and algorithmic fairness, as predictive tools are becoming widely used in police, courts, and prison systems worldwide. A few relevant benchmarks have received significant attention, e.g., the COMPAS dataset, often without proper consideration of the domain context. To raise awareness of publicly available criminal justice datasets and encourage their responsible use, we conduct a survey, consider contexts, highlight potential uses, and identify gaps and limitations. We provide datasheets for 15 datasets and upload them to a public repository. We compare the datasets across several dimensions, including size, coverage of the population, and potential use, highlighting concerns. We hope that this work can provide a useful starting point for researchers looking for appropriate datasets related to criminal justice, and that the repository will continue to grow as a community effort.
Segmenting Moving Objects via an Object-Centric Layered Representation
Authors: Weidi Xie, Andrew Zisserman Junyu Xie
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The objective of this paper is a model that is able to discover, track and segment multiple moving objects in a video. We make four contributions: First, we introduce an object-centric segmentation model with a depth-ordered layer representation. This is implemented using a variant of the transformer architecture that ingests optical flow, where each query vector specifies an object and its layer for the entire video. The model can effectively discover multiple moving objects and handle mutual occlusions; Second, we introduce a scalable pipeline for generating multi-object synthetic training data via layer compositions, that is used to train the proposed model, significantly reducing the requirements for labour-intensive annotations, and supporting Sim2Real generalisation; Third, we conduct thorough ablation studies, showing that the model is able to learn object permanence and temporal shape consistency, and is able to predict amodal segmentation masks; Fourth, we evaluate our model, trained only on synthetic data, on standard video segmentation benchmarks, DAVIS, MoCA, SegTrack, FBMS-59, and achieve state-of-the-art performance among existing methods that do not rely on any manual annotations. With test-time adaptation, we observe further performance boosts.
NAS-Bench-Suite-Zero: Accelerating Research on Zero Cost Proxies
Authors: Colin White, Arber Zela, Renbo Tu, Mahmoud Safari, Frank Hutter Arjun Krishnakumar
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Zero-cost proxies (ZC proxies) are a recent architecture performance prediction technique aiming to significantly speed up algorithms for neural architecture search (NAS). Recent work has shown that these techniques show great promise, but certain aspects, such as evaluating and exploiting their complementary strengths, are under-studied. In this work, we create NAS-Bench-Suite: we evaluate 13 ZC proxies across 28 tasks, creating by far the largest dataset (and unified codebase) for ZC proxies, enabling orders-of-magnitude faster experiments on ZC proxies, while avoiding confounding factors stemming from different implementations. To demonstrate the usefulness of NAS-Bench-Suite, we run a large-scale analysis of ZC proxies, including a bias analysis, and the first information-theoretic analysis which concludes that ZC proxies capture substantial complementary information. Motivated by these findings, we present a procedure to improve the performance of ZC proxies by reducing biases such as cell size, and we also show that incorporating all 13 ZC proxies into the surrogate models used by NAS algorithms can improve their predictive performance by up to 42%. Our code and datasets are available at https://github.com/automl/naslib/tree/zerocost.
On the Strong Correlation Between Model Invariance and Generalization
Authors: Stephen Gould, Liang Zheng Weijian Deng
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Generalization and invariance are two essential properties of  machine learning models. Generalization captures a model's ability to classify unseen data while invariance measures consistency of model predictions on transformations of the data. Existing research suggests a positive relationship: a model generalizing well should be invariant to certain visual factors. Building on this qualitative implication we make two contributions. First, we introduce effective invariance (EI), a simple and reasonable measure of model invariance which does not rely on image labels. Given predictions on a test image and its transformed version, EI measures how well the predictions agree and with what level of confidence. Second, using invariance scores computed by EI, we perform large-scale quantitative correlation studies between generalization and invariance, focusing on rotation and grayscale transformations. From a model-centric view, we observe generalization and invariance of different models exhibit a strong linear relationship, on both in-distribution and out-of-distribution datasets. From a dataset-centric view, we find a certain model's accuracy and invariance linearly correlated on different test sets. Apart from these major findings, other minor but interesting insights are also discussed.
On Scalable Testing of Samplers
Authors: Kuldeep S Meel Yash Pote
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In this paper we study the problem of testing of constrained samplers over high-dimensional distributions with $(\varepsilon,\eta,\delta)$ guarantees. Samplers are increasingly used in a wide range of safety-critical ML applications, and hence the testing problem has gained importance. For $n$-dimensional distributions, the existing state-of-the-art algorithm, $\mathsf{Barbarik2}$, has a worst case query complexity of exponential in $n$ and hence is not ideal for use in practice. Our primary contribution is an exponentially faster algorithm, $\mathsf{Barbarik3}$, that has a query complexity linear in $n$ and hence can easily scale to larger instances. We demonstrate our claim by implementing our algorithm and then comparing it against $\mathsf{Barbarik2}$. Our experiments on the samplers $\mathsf{wUnigen3}$ and $\mathsf{wSTS}$, find that $\mathsf{Barbarik3}$ requires $10\times$ fewer samples for $\mathsf{wUnigen3}$ and $450\times$ fewer samples for $\mathsf{wSTS}$ as compared to $\mathsf{Barbarik2}$.
How and Why to Manipulate Your Own Agent: On the Incentives of Users of Learning Agents
Authors: Noam Nisan Yoav Kolumbus
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: The usage of automated learning agents is becoming increasingly prevalent in many online economic applications such as online auctions and automated trading. Motivated by such applications, this paper is dedicated to fundamental modeling and analysis of the strategic situations that the users of automated learning agents are facing. We consider strategic settings where several users engage in a repeated online interaction, assisted by regret-minimizing learning agents that repeatedly play a "game" on their behalf. We propose to view the outcomes of the agents' dynamics as inducing a "meta-game" between the users. Our main focus is on whether users can benefit in this meta-game from "manipulating" their own agents by misreporting their parameters to them. We define a general framework to model and analyze these strategic interactions between users of learning agents for general games and analyze the equilibria induced between the users in three classes of games. We show that, generally, users have incentives to misreport their parameters to their own agents, and that such strategic user behavior can lead to very different outcomes than those anticipated by standard analysis.
LIPS - Learning Industrial Physical Simulation benchmark suite
Authors: Antoine Marot, Jérôme Picault, David Danan, Mouadh Yagoubi, Benjamin Donnot, Seif Attoui, Pavel Dimitrov, Asma Farjallah, Clement Etienam Milad LEYLI ABADI
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Physical simulations are at the core of many critical industrial systems. However, today's physical simulators  have some limitations such as computation time, dealing with missing or uncertain data, or even  non-convergence for some feasible cases. Recently, the use of data-driven approaches to learn complex physical simulations has been considered as a promising approach to address those issues. However, this comes often at the cost of some accuracy which may hinder the industrial use. To drive this new research topic towards a better real-world applicability, we propose a new benchmark suite "Learning Industrial Physical Simulations"(LIPS) to meet the need of developing efficient, industrial application-oriented, augmented simulators. To define how to assess such benchmark performance, we propose a set of four generic categories of criteria. The proposed benchmark suite is a modular and configurable framework that can deal with different physical problems. To demonstrate this ability, we propose in this paper to investigate two distinct use-cases with different physical simulations, namely: the power grid and the pneumatic. For each use case, several benchmarks are described and assessed with existing models. None of the models perform well under all expected criteria, inviting the community to develop  new industry-applicable solutions and possibly showcase their performance publicly upon online LIPS instance on Codabench.