mtybilly/Instruct2DS huggingface dataset:
Nonnegative Tensor Completion via Integer Optimization
Authors: Caleb Bugg, Chen Chen, Anil Aswani
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Unlike matrix completion, tensor completion does not have an algorithm that is known to achieve the information-theoretic sample complexity rate. This paper develops a new algorithm for the special case of completion for nonnegative tensors. We prove that our algorithm converges in a linear (in numerical tolerance) number of oracle steps, while achieving the information-theoretic rate. Our approach is to define a new norm for nonnegative tensors using the gauge of a particular 0-1 polytope; integer linear programming can, in turn, be used to solve linear separation problems over this polytope. We combine this insight with a variant of the Frank-Wolfe algorithm to construct our numerical algorithm, and we demonstrate its effectiveness and scalability through computational experiments using a laptop on tensors with up to one-hundred million entries.
LION: Latent Point Diffusion Models for 3D Shape Generation
Authors: xiaohui zeng, Arash Vahdat, Francis Williams, Zan Gojcic, Or Litany, Sanja Fidler, Karsten Kreis
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Denoising diffusion models (DDMs) have shown promising results in 3D point cloud synthesis. To advance 3D DDMs and make them useful for digital artists, we require (i) high generation quality, (ii) flexibility for manipulation and applications such as conditional synthesis and shape interpolation, and (iii) the ability to output smooth surfaces or meshes. To this end, we introduce the hierarchical Latent Point Diffusion Model (LION) for 3D shape generation. LION is set up as a variational autoencoder (VAE) with a hierarchical latent space that combines a global shape latent representation with a point-structured latent space. For generation, we train two hierarchical DDMs in these latent spaces. The hierarchical VAE approach boosts performance compared to DDMs that operate on point clouds directly, while the point-structured latents are still ideally suited for DDM-based modeling. Experimentally, LION achieves state-of-the-art generation performance on multiple ShapeNet benchmarks. Furthermore, our VAE framework allows us to easily use LION for different relevant tasks: LION excels at multimodal shape denoising and voxel-conditioned synthesis, and it can be adapted for text- and image-driven 3D generation. We also demonstrate shape autoencoding and latent shape interpolation, and we augment LION with modern surface reconstruction techniques to generate smooth 3D meshes. We hope that LION provides a powerful tool for artists working with 3D shapes due to its high-quality generation, flexibility, and surface reconstruction. Project page and code: https://nv-tlabs.github.io/LION.
Distribution-Informed Neural Networks for Domain Adaptation Regression
Authors: Jun Wu, Jingrui He, Sheng Wang, Kaiyu Guan, Elizabeth Ainsworth
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In this paper, we study the problem of domain adaptation regression, which learns a regressor for a target domain by leveraging the knowledge from a relevant source domain. We start by proposing a distribution-informed neural network, which aims to build distribution-aware relationship of inputs and outputs from different domains. This allows us to develop a simple domain adaptation regression framework, which subsumes popular domain adaptation approaches based on domain invariant representation learning, reweighting, and adaptive Gaussian process. The resulting findings not only explain the connections of existing domain adaptation approaches, but also motivate the efficient training of domain adaptation approaches with overparameterized neural networks. We also analyze the convergence and generalization error bound of our framework based on the distribution-informed neural network. Specifically, our generalization bound focuses explicitly on the maximum mean discrepancy in the RKHS induced by the neural tangent kernel of distribution-informed neural network. This is in sharp contrast to the existing work which relies on domain discrepancy in the latent feature space heuristically formed by one or several hidden neural layers. The efficacy of our framework is also empirically verified on a variety of domain adaptation regression benchmarks.
Momentum Adversarial Distillation: Handling Large Distribution Shifts in Data-Free Knowledge Distillation
Authors: Kien Do, Thai Hung Le, Dung Nguyen, Dang Nguyen, HARIPRIYA HARIKUMAR, Truyen Tran, Santu Rana, Svetha Venkatesh
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Data-free Knowledge Distillation (DFKD) has attracted attention recently thanks to its appealing capability of transferring knowledge from a teacher network to a student network without using training data. The main idea is to use a generator to synthesize data for training the student. As the generator gets updated, the distribution of synthetic data will change. Such distribution shift could be large if the generator and the student are trained adversarially, causing the student to forget the knowledge it acquired at the previous steps. To alleviate this problem, we propose a simple yet effective method called Momentum Adversarial Distillation (MAD) which maintains an exponential moving average (EMA) copy of the generator and uses synthetic samples from both the generator and the EMA generator to train the student. Since the EMA generator can be considered as an ensemble of the generator's old versions and often undergoes a smaller change in updates compared to the generator, training on its synthetic samples can help the student recall the past knowledge and prevent the student from adapting too quickly to the new updates of the generator. Our experiments on six benchmark datasets including big datasets like ImageNet and Places365 demonstrate the superior performance of MAD over competing methods for handling the large distribution shift problem. Our method also compares favorably to existing DFKD methods and even achieves state-of-the-art results in some cases.
Hard ImageNet: Segmentations for Objects with Strong Spurious Cues
Authors: Mazda Moayeri, Sahil Singla, Soheil Feizi
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Deep classifiers are known to rely on spurious features, leading to reduced generalization. The severity of this problem varies significantly by class. We identify $15$ classes in ImageNet with very strong spurious cues, and collect segmentation masks for these challenging objects to form \emph{Hard ImageNet}. Leveraging noise, saliency, and ablation based metrics, we demonstrate that models rely on spurious features in Hard ImageNet far more than in RIVAL10, an ImageNet analog to CIFAR10. We observe Hard ImageNet objects are less centered and occupy much less space in their images than RIVAL10 objects, leading to greater spurious feature reliance. Further, we use robust neural features to automatically rank our images based on the degree of spurious cues present. Comparing images with high and low rankings within a class reveals the exact spurious features models rely upon, and shows reduced performance when spurious features are absent. With Hard ImageNet's image rankings, object segmentations, and our extensive evaluation suite, the community can begin to address the problem of learning to detect challenging objects \emph{for the right reasons}, despite the presence of strong spurious cues.
VideoMAE: Masked Autoencoders are Data-Efficient Learners for Self-Supervised Video Pre-Training
Authors: Zhan Tong, Yibing Song, Jue Wang, Limin Wang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Pre-training video transformers on extra large-scale datasets is generally required to achieve premier performance on relatively small datasets. In this paper, we show that video masked autoencoders (VideoMAE) are data-efficient learners for self-supervised video pre-training (SSVP). We are inspired by the recent ImageMAE and propose customized video tube masking with an extremely high ratio. This simple design makes video reconstruction a more challenging and meaningful self-supervision task, thus encouraging extracting more effective video representations during the pre-training process. We obtain three important findings with VideoMAE: (1) An extremely high proportion of masking ratio (i.e., 90% to 95%) still yields favorable performance for VideoMAE. The temporally redundant video content enables higher masking ratio than that of images. (2) VideoMAE achieves impressive results on very small datasets (i.e., around 3k-4k videos) without using any extra data. This is partially ascribed to the challenging task of video reconstruction to enforce high-level structure learning. (3) VideoMAE shows that data quality is more important than data quantity for SSVP. Domain shift between pre-training and target datasets is an important factor. Notably, our VideoMAE with the vanilla ViT backbone can achieve 87.4% on Kinects-400, 75.4% on Something-Something V2, 91.3% on UCF101, and 62.6% on HMDB51, without using any extra data. Code is available at https://github.com/MCG-NJU/VideoMAE.
Scalable design of Error-Correcting Output Codes using Discrete Optimization with Graph Coloring
Authors: Samarth Gupta, Saurabh Amin
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We study the problem of scalable design of Error-Correcting Output Codes (ECOC) for multi-class classification. Prior works on ECOC-based classifiers are limited to codebooks with small number of rows (classes) or columns, and do not provide optimality guarantees for the codebook design problem. We address these limitations by developing a codebook design approach based on a Mixed-Integer Quadratically Constrained Program (MIQCP). This discrete formulation is naturally suited for maximizing the error-correction capability of ECOC-based classifiers and incorporates various design criteria in a flexible manner. Our solution approach is tractable in that it incrementally increases the codebook size by adding columns to maximize the gain in error-correcting capability. In particular, we show that the maximal gain in error-correction can be upper bounded by solving a graph-coloring problem.  As a result, we can efficiently generate near-optimal codebooks for very large problem instances. These codebooks provide competitive multi-class classification performance on small class datasets such as MNIST and CIFAR10. Moreover, by leveraging transfer-learned binary classifiers, we achieve better classification performance over transfer-learned multi-class CNNs on large class datasets such as CIFAR100, Caltech-101/256. Our results highlight the advantages of simple and modular ECOC-based classifiers in improving classification accuracy without the risk of overfitting.
A New Family of Generalization Bounds Using Samplewise Evaluated CMI
Authors: Fredrik Hellström, Giuseppe Durisi
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We present a new family of information-theoretic generalization bounds, in which the training loss and the population loss are compared through a jointly convex function. This function is upper-bounded in terms of the disintegrated, samplewise, evaluated conditional mutual information (CMI), an information measure that depends on the losses incurred by the selected hypothesis, rather than on the hypothesis itself, as is common in probably approximately correct (PAC)-Bayesian results. We demonstrate the generality of this framework by recovering and extending previously known information-theoretic bounds. Furthermore, using the evaluated CMI, we derive a samplewise, average version of Seeger's PAC-Bayesian bound, where the convex function is the binary KL divergence. In some scenarios, this novel bound results in a tighter characterization of the population loss of deep neural networks than previous bounds. Finally, we derive high-probability versions of some of these average bounds. We demonstrate the unifying nature of the evaluated CMI bounds by using them to recover average and high-probability generalization bounds for multiclass classification with finite Natarajan dimension.
Maximum-Likelihood Inverse Reinforcement Learning with Finite-Time Guarantees
Authors: Siliang Zeng, Chenliang Li, Alfredo Garcia, Mingyi Hong
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Inverse reinforcement learning (IRL) aims to recover the reward function and the associated optimal policy that best fits observed sequences of states and actions implemented by an expert. Many algorithms for IRL have an inherent nested structure: the inner loop finds the optimal policy given parametrized rewards while the outer loop updates the estimates towards optimizing a measure of fit. For high dimensional environments such nested-loop structure entails a significant computational burden. To reduce the computational burden of a nested loop, novel methods such as SQIL \cite{reddy2019sqil} and IQ-Learn \cite{garg2021iq} emphasize policy estimation at the expense of reward estimation accuracy. However, without accurate estimated rewards, it is not possible to do counterfactual analysis such as predicting the optimal policy under different environment dynamics and/or learning new tasks. In this paper we develop a novel {\em single-loop} algorithm for IRL that does not compromise reward estimation accuracy. In the proposed algorithm, each policy improvement step is followed by a stochastic gradient step for likelihood maximization. We show that the proposed algorithm provably converges to a stationary solution with a finite-time guarantee. If the reward is parameterized linearly we show the identified solution corresponds to the solution of the maximum entropy IRL problem. Finally, by using robotics control problems in Mujoco and their transfer settings, we show that the proposed algorithm achieves superior performance compared with other IRL and imitation learning benchmarks.
Lost in Latent Space: Examining failures of disentangled models at combinatorial generalisation
Authors: Milton Montero, Jeffrey Bowers, Rui Ponte Costa, Casimir Ludwig, Gaurav Malhotra
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Recent research has shown that generative models with highly disentangled representations fail to generalise to unseen combination of generative factor values. These findings contradict earlier research which showed improved performance in out-of-training distribution settings when compared to entangled representations. Additionally, it is not clear if the reported failures are due to (a) encoders failing to map novel combinations to the proper regions of the latent space, or (b) novel combinations being mapped correctly but the decoder is unable to render the correct output for the unseen combinations. We investigate these alternatives by testing several models on a range of datasets and training settings. We find that (i) when models fail, their encoders also fail to map unseen combinations to correct regions of the latent space and (ii) when models succeed, it is either because the test conditions do not exclude enough examples, or because excluded cases involve combinations of object properties with it's shape. We argue that to generalise properly, models not only need to capture factors of variation, but also understand how to invert the process that causes the visual stimulus.
MultiGuard: Provably Robust Multi-label Classification against Adversarial Examples
Authors: Jinyuan Jia, Wenjie Qu, Neil Gong
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Multi-label classification, which predicts a set of labels for an input, has many applications.  However, multiple recent studies showed that multi-label classification is vulnerable to adversarial examples. In particular, an attacker can manipulate the labels predicted by a multi-label classifier for an input via adding carefully crafted, human-imperceptible perturbation to it. Existing provable defenses for multi-class classification achieve sub-optimal provable robustness guarantees when generalized to multi-label classification. In this work, we propose MultiGuard, the first provably robust defense against adversarial examples to multi-label classification. Our MultiGuard leverages randomized smoothing, which is the state-of-the-art technique to build provably robust classifiers. Specifically, given an arbitrary multi-label classifier, our MultiGuard builds a smoothed multi-label classifier via adding random noise to the input. We consider isotropic Gaussian noise in this work. Our major theoretical contribution is that we show a certain number of ground truth labels of an input are provably in the set of labels predicted by our MultiGuard when the $\ell_2$-norm of the adversarial perturbation added to the input is bounded. Moreover, we design an algorithm to compute our provable robustness guarantees. Empirically, we evaluate our MultiGuard on VOC 2007, MS-COCO, and NUS-WIDE benchmark datasets. Our code is available at: https://github.com/quwenjie/MultiGuard
On Measuring Excess Capacity in Neural Networks
Authors: Florian Graf, Sebastian Zeng, Bastian Rieck, Marc Niethammer, Roland Kwitt
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We study the excess capacity of deep networks in the context of supervised classification. That is, given a capacity measure of the underlying hypothesis class - in our case, empirical Rademacher complexity - to what extent can we (a priori) constrain this class while retaining an empirical error on a par with the unconstrained regime? To assess excess capacity in modern architectures (such as residual networks), we extend and unify prior Rademacher complexity bounds to accommodate function composition and addition, as well as the structure of convolutions. The capacity-driving terms in our bounds are the Lipschitz constants of the layers and a (2,1) group norm distance to the initializations of the convolution weights. Experiments on benchmark datasets of varying task difficulty indicate that (1) there is a substantial amount of excess capacity per task, and (2) capacity can be kept at a surprisingly similar level across tasks. Overall, this suggests a notion of compressibility with respect to weight norms, complementary to classic compression via weight pruning. Source code is available at https://github.com/rkwitt/excess_capacity.
On Leave-One-Out Conditional Mutual Information For Generalization
Authors: Mohamad Rida Rammal, Alessandro Achille, Aditya Golatkar, Suhas Diggavi, Stefano Soatto
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We derive information theoretic generalization bounds for supervised learning algorithms based on a new measure of leave-one-out conditional mutual information (loo-CMI). In contrast to other CMI bounds, which may be hard to evaluate in practice, our loo-CMI bounds are easier to compute and can be interpreted in connection to other notions such as classical leave-one-out cross-validation, stability of the optimization algorithm, and the geometry of the loss-landscape. It applies both to the output of training algorithms as well as their predictions.  We empirically validate the quality of the bound by evaluating its predicted generalization gap in scenarios for deep learning. In particular, our bounds are non-vacuous on image-classification tasks.
MExMI: Pool-based Active Model Extraction Crossover Membership Inference
Authors: Yaxin Xiao, Qingqing Ye, Haibo Hu, Huadi Zheng, Chengfang Fang, Jie Shi
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: With increasing popularity of Machine Learning as a Service (MLaaS), ML models trained from public and proprietary data are deployed in the cloud and deliver prediction services to users. However, as the prediction API becomes a new attack surface, growing concerns have arisen on the confidentiality of ML models. Existing literatures show their vulnerability under model extraction (ME) attacks, while their private training data is vulnerable to another type of attacks, namely, membership inference (MI). In this paper, we show that ME and MI can reinforce each other through a chained and iterative reaction, which can significantly boost ME attack accuracy and improve MI by saving the query cost. As such, we build a framework MExMI for pool-based active model extraction (PAME) to exploit MI through three modules: “MI Pre-Filter”, “MI Post-Filter”, and “semi-supervised boosting”. Experimental results show that MExMI can improve up to 11.14% from the best known PAME attack and reach 94.07% fidelity with only 16k queries. Furthermore, the precision and recall of the MI attack in MExMI are on par with state-of-the-art MI attack which needs 150k queries.
Parameter-Efficient Masking Networks
Authors: Yue Bai, Huan Wang, Xu Ma, Yitian Zhang, Zhiqiang Tao, Yun Fu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: A deeper network structure generally handles more complicated non-linearity and performs more competitively. Nowadays, advanced network designs often contain a large number of repetitive structures (e.g., Transformer). They empower the network capacity to a new level but also increase the model size inevitably, which is unfriendly to either model restoring or transferring. In this study, we are the first to investigate the representative potential of fixed random weights with limited unique values by learning diverse masks and introduce the Parameter-Efficient Masking Networks (PEMN). It also naturally leads to a new paradigm for model compression to diminish the model size. Concretely, motivated by the repetitive structures in modern neural networks, we utilize one random initialized layer, accompanied with different masks, to convey different feature mappings and represent repetitive network modules. Therefore, the model can be expressed as \textit{one-layer} with a bunch of masks, which significantly reduce the model storage cost. Furthermore, we enhance our strategy by learning masks for a model filled by padding a given random weights vector. In this way, our method can further lower the space complexity, especially for models without many repetitive architectures. We validate the potential of PEMN learning masks on random weights with limited unique values and test its effectiveness for a new compression paradigm based on different network architectures.Code is available at \href{https://github.com/yueb17/PEMN}{\textcolor{magenta}{https://github.com/yueb17/PEMN}}.
How Sampling Impacts the Robustness of Stochastic Neural Networks
Authors: Sina Däubener, Asja Fischer
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Stochastic neural networks (SNNs) are random functions whose predictions are gained by averaging over multiple realizations. Consequently, a gradient-based adversarial example is calculated based on one set of samples and its classification on another set. In this paper, we derive a sufficient condition for such a stochastic prediction to be robust against a given sample-based attack. This allows us to identify the factors that lead to an increased robustness of SNNs and gives theoretical explanations for: (i) the well known observation, that increasing the amount of samples drawn for the estimation of adversarial examples increases the attack's strength,(ii) why increasing the number of samples during an attack can not fully reduce the effect of stochasticity, (iii) why the sample size during inference does not influence the robustness, and(iv) why a higher gradient variance and a shorter expected value of the gradient relates to a higher robustness. Our theoretical findings give a unified view on the mechanisms underlying previously proposed approaches for increasing attack strengths or model robustness and are verified by an extensive empirical analysis.
Toward Robust Spiking Neural Network Against Adversarial Perturbation
Authors: LING LIANG, Kaidi Xu, Xing Hu, Lei Deng, Yuan Xie
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: As spiking neural networks (SNNs) are deployed increasingly in real-world efficiency critical applications,  the security concerns in SNNs attract more attention.Currently, researchers have already demonstrated an SNN can be attacked with adversarial examples. How to build a robust SNN becomes an urgent issue.Recently, many studies apply certified training in artificial neural networks (ANNs), which can improve the robustness of an NN model promisely. However, existing certifications cannot transfer to SNNs directly because of the distinct neuron behavior and input formats for SNNs. In this work, we first design S-IBP and S-CROWN that tackle the non-linear functions in SNNs' neuron modeling. Then, we formalize the boundaries for both digital and spike inputs. Finally, we demonstrate the efficiency of our proposed robust training method in different datasets and model architectures. Based on our experiment, we can achieve a maximum $37.7\%$ attack error reduction with $3.7\%$ original accuracy loss. To the best of our knowledge, this is the first analysis on robust training of SNNs.
GRASP: Navigating Retrosynthetic Planning with Goal-driven Policy
Authors: Yemin Yu, Ying Wei, Kun Kuang, Zhengxing Huang, Huaxiu Yao, Fei Wu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Retrosynthetic planning occupies a crucial position in synthetic chemistry and, accordingly, drug discovery, which aims to find synthetic pathways of a target molecule through a sequential decision-making process on a set of feasible reactions. While the majority of recent works focus on the prediction of feasible reactions at each step, there have been limited attempts toward improving the sequential decision-making policy. Existing strategies rely on either the expensive and high-variance value estimation by online rollout, or a settled value estimation neural network pre-trained with simulated pathways of limited diversity and no negative feedback. Besides, how to return multiple candidate pathways that are not only diverse but also desirable for chemists (e.g., affordable building block materials) remains an open challenge. To this end, we propose a Goal-dRiven Actor-critic retroSynthetic Planning (GRASP) framework, where we identify the policy that performs goal-driven retrosynthesis navigation toward a user-demand objective. Our experiments on the benchmark Pistachio dataset and a chemists-designed dataset demonstrate that the framework outperforms state-of-the-art approaches by up to 32.2% on search efficiency and 5.6% on quality. Remarkably, our user studies show that GRASP successfully plans pathways that accomplish the goal prescribed with a designated goal (building block materials).
End-to-end Symbolic Regression with Transformers
Authors: Pierre-alexandre Kamienny, Stéphane d'Ascoli, Guillaume Lample, Francois Charton
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Symbolic regression, the task of predicting the mathematical expression of a function from the observation of its values, is a difficult task which usually involves a two-step procedure: predicting the "skeleton" of the expression up to the choice of numerical constants, then fitting the constants by optimizing a non-convex loss function. The dominant approach is genetic programming, which evolves candidates by iterating this subroutine a large number of times. Neural networks have recently been tasked to predict the correct skeleton in a single try, but remain much less powerful.In this paper, we challenge this two-step procedure, and task a Transformer to directly predict the full mathematical expression, constants included. One can subsequently refine the predicted constants by feeding them to the non-convex optimizer as an informed initialization. We present ablations to show that this end-to-end approach yields better results, sometimes even without the refinement step. We evaluate our model on problems from the SRBench benchmark and show that our model approaches the performance of state-of-the-art genetic programming with several orders of magnitude faster inference.
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?
Authors: Leon Gerard, Michael Scherbela, Philipp Marquetand, Philipp Grohs
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Finding accurate solutions to the Schrödinger equation is the key unsolved challenge of computational chemistry. Given its importance for the development of new chemical compounds, decades of research have been dedicated to this problem, but due to the large dimensionality even the best available methods do not yet reach the desired accuracy.Recently the combination of deep learning with Monte Carlo methods has emerged as a promising way to obtain highly accurate energies and moderate scaling of computational cost. In this paper we significantly contribute towards this goal by introducing a novel deep-learning architecture that achieves 40-70% lower energy error at 6x lower computational cost compared to previous approaches. Using our method we establish a new benchmark by calculating the most accurate variational ground state energies ever published for a number of different atoms and molecules.We systematically break down and measure our improvements, focusing in particular on the effect of increasing physical prior knowledge.We surprisingly find that increasing the prior knowledge given to the architecture can actually decrease accuracy.
EcoFormer: Energy-Saving Attention with Linear Complexity
Authors: Jing Liu, Zizheng Pan, Haoyu He, Jianfei Cai, Bohan Zhuang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Transformer is a transformative framework for deep learning which models sequential data and has achieved remarkable performance on a wide range of tasks, but with high computational and energy cost. To improve its efficiency, a popular choice is to compress the models via binarization which constrains the floating-point values into binary ones to save resource consumption owing to cheap bitwise operations significantly. However, existing binarization methods only aim at minimizing the information loss for the input distribution statistically, while ignoring the pairwise similarity modeling at the core of the attention mechanism. To this end, we propose a new binarization paradigm customized to high-dimensional softmax attention via kernelized hashing, called EcoFormer, to map the original queries and keys into low-dimensional binary codes in Hamming space. The kernelized hash functions are learned to match the ground-truth similarity relations extracted from the attention map in a self-supervised way. Based on the equivalence between the inner product of binary codes and the Hamming distance as well as the associative property of matrix multiplication, we can approximate the attention in linear complexity by expressing it as a dot-product of binary codes. Moreover, the compact binary representations of queries and keys in EcoFormer enable us to replace most of the expensive multiply-accumulate operations in attention with simple accumulations to save considerable on-chip energy footprint on edge devices. Extensive experiments on both vision and language tasks show that EcoFormer consistently achieves comparable performance with standard attentions while consuming much fewer resources. For example, based on PVTv2-B0 and ImageNet-1K, EcoFormer achieves a 73% reduction in on-chip energy footprint with only a slight performance drop of 0.33% compared to the standard attention. Code is available at https://github.com/ziplab/EcoFormer.
Wild-Time: A Benchmark of in-the-Wild Distribution Shift over Time
Authors: Huaxiu Yao, Caroline Choi, Bochuan Cao, Yoonho Lee, Pang Wei W Koh, Chelsea Finn
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Datasets and Benchmarks Track), 2022

Abstract: Distribution shifts occur when the test distribution differs from the training distribution, and can considerably degrade performance of machine learning models deployed in the real world. While recent works have studied robustness to distribution shifts, distribution shifts arising from the passage of time have the additional structure of timestamp metadata. Real-world examples of such shifts are underexplored, and it is unclear whether existing models can leverage trends in past distribution shifts to reliably extrapolate into the future. To address this gap, we curate Wild-Time, a benchmark of 5 datasets that reflect temporal distribution shifts arising in a variety of real-world applications, including drug discovery, patient prognosis, and news classification. On these datasets, we systematically benchmark 13 approaches with various inductive biases. We evaluate methods in domain-generalization, continual learning, self-supervised learning, and ensemble learning, which leverage timestamps to extract the common structure of the distribution shifts. We extend several domain-generalization methods to the temporal distribution shift setting by treating windows of time as different domains. Finally, we propose two evaluation strategies to evaluate model performance under temporal distribution shifts---evaluation with a fixed time split (Eval-Fix) and evaluation with a data stream (Eval-Stream). Eval-Fix, our primary evaluation strategy, aims to provide a simple evaluation protocol for the broader machine learning community, while Eval-Stream serves as a complementary benchmark for continual learning approaches. Our experiments demonstrate that existing methods are limited in tackling temporal distribution shift: across all settings, we observe an average performance drop of 20% from in-distribution to out-of-distribution data.
Sound and Complete Causal Identification with Latent Variables Given Local Background Knowledge
Authors: Tian-Zuo Wang, Tian Qin, Zhi-Hua Zhou
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Great efforts have been devoted to causal discovery from observational data, and it is well known that introducing some background knowledge attained from experiments or human expertise can be very helpful. However, it remains unknown that \emph{what causal relations are identifiable given background knowledge in the presence of latent confounders}. In this paper, we solve the problem with sound and complete orientation rules when the background knowledge is given in a \emph{local} form. Furthermore, based on the solution to the problem, this paper proposes a general active learning framework for causal discovery in the presence of latent confounders, with its effectiveness and efficiency validated by experiments.
A Unified Diversity Measure for Multiagent Reinforcement Learning
Authors: Zongkai Liu, Chao Yu, Yaodong Yang, peng sun, Zifan Wu, Yuan Li
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Promoting behavioural diversity is of critical importance in multi-agent reinforcement learning, since it helps the agent population maintain robust performance when encountering unfamiliar opponents at test time, or,  when the game is highly non-transitive in the strategy space (e.g., Rock-Paper-Scissor). While a myriad of diversity metrics have been proposed, there are no widely accepted or unified  definitions in the literature, making the consequent diversity-aware learning algorithms difficult to evaluate and the insights elusive. In this work, we propose a novel  metric called the Unified Diversity Measure (UDM) that offers a unified view for existing diversity metrics. Based on UDM, we design the UDM-Fictitious Play (UDM-FP) and UDM-Policy Space Response Oracle (UDM-PSRO) algorithms as efficient solvers for  normal-form games and open-ended games. In theory, we prove that UDM-based methods can enlarge the gamescape by increasing the response capacity of the strategy pool, and have convergence guarantee to two-player Nash equilibrium. We validate our  algorithms on games that show strong non-transitivity, and empirical results show that our algorithms achieve better performances than strong PSRO baselines in terms of the exploitability and population effectivity.
HorNet: Efficient High-Order Spatial Interactions with Recursive Gated Convolutions
Authors: Yongming Rao, Wenliang Zhao, Yansong Tang, Jie Zhou, Ser Nam Lim, Jiwen Lu
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Recent progress in vision Transformers exhibits great success in various tasks driven by the new spatial modeling mechanism based on dot-product self-attention. In this paper, we show that the key ingredients behind the vision Transformers, namely input-adaptive, long-range and high-order spatial interactions, can also be efficiently implemented with a convolution-based framework. We present the Recursive Gated Convolution ($\textit{g}^\textit{n}$Conv) that performs high-order spatial interactions with gated convolutions and recursive designs. The new operation is highly flexible and customizable, which is compatible with various variants of convolution and extends the two-order interactions in self-attention to arbitrary orders without introducing significant extra computation. $\textit{g}^\textit{n}$Conv can serve as a plug-and-play module to improve various vision Transformers and convolution-based models. Based on the operation, we construct a new family of generic vision backbones named HorNet. Extensive experiments on ImageNet classification, COCO object detection and ADE20K semantic segmentation show HorNet outperform Swin Transformers and ConvNeXt by a significant margin with similar overall architecture and training configurations. HorNet also shows favorable scalability to more training data and larger model sizes. Apart from the effectiveness in visual encoders, we also show $\textit{g}^\textit{n}$Conv can be applied to task-specific decoders and consistently improve dense prediction performance with less computation. Our results demonstrate that $\textit{g}^\textit{n}$Conv can be a new basic module for visual modeling that effectively combines the merits of both vision Transformers and CNNs. Code is available at https://github.com/raoyongming/HorNet.
Learning Tractable Probabilistic Models from Inconsistent Local Estimates
Authors: Shasha Jin, Vasundhara Komaragiri, Tahrima Rahman, Vibhav Gogate
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Tractable probabilistic models such as cutset networks which admit exact linear time posterior marginal inference are often preferred in practice over intractable models such as Bayesian and Markov networks. This is because although tractable models, when learned from data, are slightly inferior to the intractable ones in terms of goodness-of-fit measures such as log-likelihood, they do not use approximate inference at prediction time and as a result exhibit superior predictive performance. In this paper, we consider the problem of improving a tractable model using a large number of local probability estimates, each defined over a small subset of variables that are either available from experts or via an external process. Given a model learned from fully-observed, but small amount of possibly noisy data, the key idea in our approach is to update the parameters of the model via a gradient descent procedure that seeks to minimize a convex combination of two quantities: one that enforces closeness via KL divergence to the local estimates and another that enforces closeness to the given model. We show that although the gradients are NP-hard to compute on arbitrary graphical models, they can be efficiently computed over tractable models. We show via experiments that our approach yields tractable models that are significantly superior to the ones learned from small amount of possibly noisy data, even when the local estimates are inconsistent.
Decomposed Knowledge Distillation for Class-Incremental Semantic Segmentation
Authors: Donghyeon Baek, Youngmin Oh, Sanghoon Lee, Junghyup Lee, Bumsub Ham
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Class-incremental semantic segmentation (CISS) labels each pixel of an image with a corresponding object/stuff class continually. To this end, it is crucial to learn novel classes incrementally without forgetting previously learned knowledge. Current CISS methods typically use a knowledge distillation (KD) technique for preserving classifier logits, or freeze a feature extractor, to avoid the forgetting problem. The strong constraints, however, prevent learning discriminative features for novel classes. We introduce a CISS framework that alleviates the forgetting problem and facilitates learning novel classes effectively. We have found that a logit can be decomposed into two terms. They quantify how likely an input belongs to a particular class or not, providing a clue for a reasoning process of a model. The KD technique, in this context, preserves the sum of two terms ($\textit{i.e.}$, a class logit), suggesting that each could be changed and thus the KD does not imitate the reasoning process. To impose constraints on each term explicitly, we propose a new decomposed knowledge distillation (DKD) technique, improving the rigidity of a model and addressing the forgetting problem more effectively. We also introduce a novel initialization method to train new classifiers for novel classes. In CISS, the number of negative training samples for novel classes is not sufficient to discriminate old classes. To mitigate this, we propose to transfer knowledge of negatives to the classifiers successively using an auxiliary classifier, boosting the performance significantly. Experimental results on standard CISS benchmarks demonstrate the effectiveness of our framework.
Minimax Optimal Algorithms for Fixed-Budget Best Arm Identification
Authors: Junpei Komiyama, Taira Tsuchiya, Junya Honda
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: We consider the fixed-budget best arm identification problem where the goal is to find the arm of the largest mean with a fixed number of samples. It is known that the probability of misidentifying the best arm is exponentially small to the number of rounds. However, limited characterizations have been discussed on the rate (exponent) of this value. In this paper, we characterize the minimax optimal rate as a result of an optimization over all possible parameters. We introduce two rates, $R^{\mathrm{go}}$ and $R^{\mathrm{go}}_{\infty}$, corresponding to lower bounds on the probability of misidentification, each of which is associated with a proposed algorithm. The rate $R^{\mathrm{go}}$ is associated with $R^{\mathrm{go}}$-tracking, which can be efficiently implemented by a neural network and is shown to outperform existing algorithms. However, this rate requires a nontrivial condition to be achievable. To address this issue, we introduce the second rate $R^{\mathrm{go}}_\infty$. We show that this rate is indeed achievable by introducing a conceptual algorithm called delayed optimal tracking (DOT).
Reduced Representation of Deformation Fields for Effective Non-rigid Shape Matching
Authors: Ramana Subramanyam Sundararaman, Riccardo Marin, Emanuele Rodolà, Maks Ovsjanikov
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: In this work we present a novel approach for computing correspondences between non-rigid objects, by exploiting a reduced representation of deformation fields. Different from existing works that represent deformation fields by training a general-purpose neural network, we advocate for an approximation based on mesh-free methods. By letting the network learn deformation parameters at a sparse set of positions in space (nodes), we reconstruct the continuous deformation field in a closed-form with guaranteed smoothness. With this reduction in degrees of freedom, we show significant improvement in terms of data-efficiency thus enabling limited supervision. Furthermore, our approximation provides direct access to first-order derivatives of deformation fields, which facilitates enforcing desirable regularization effectively. Our resulting model has high expressive power and is able to capture complex deformations. We illustrate its effectiveness through state-of-the-art results across multiple deformable shape matching benchmarks. Our code and data are publicly available at: https://github.com/Sentient07/DeformationBasis.
BEVFusion: A Simple and Robust LiDAR-Camera Fusion Framework
Authors: Tingting Liang, Hongwei Xie, Kaicheng Yu, Zhongyu Xia, Zhiwei Lin, Yongtao Wang, Tao Tang, Bing Wang, Zhi Tang
Published in: Advances in Neural Information Processing Systems 35  (NeurIPS 2022) (Main Conference Track), 2022

Abstract: Fusing the camera and LiDAR information has become a de-facto standard for 3D object detection tasks. Current methods rely on point clouds from the LiDAR sensor as queries to leverage the feature from the image space. However, people discovered that this underlying assumption makes the current fusion framework infeasible to produce any prediction when there is a LiDAR malfunction, regardless of minor or major. This fundamentally limits the deployment capability to realistic autonomous driving scenarios. In contrast, we propose a surprisingly simple yet novel fusion framework, dubbed BEVFusion, whose camera stream does not depend on the input of LiDAR data, thus addressing the downside of previous methods. We empirically show that our framework surpasses the state-of-the-art methods under the normal training settings. Under the robustness training settings that simulate various LiDAR malfunctions, our framework significantly surpasses the state-of-the-art methods by 15.7% to 28.9% mAP. To the best of our knowledge, we are the first to handle realistic LiDAR malfunction and can be deployed to realistic scenarios without any post-processing procedure.