NeurIPS 2021 论文列表

We study the problem of training certifiably robust models against adversarial examples. Certifiable training minimizes an upper bound on the worst-case loss over the allowed perturbation, and thus the tightness of the upper bound is an important factor in building certifiably robust models. However, many studies have shown that Interval Bound Propagation (IBP) training uses much looser bounds but outperforms other models that use tighter bounds. We identify another key factor that influences the performance of certifiable training: \textit{smoothness of the loss landscape}. We find significant differences in the loss landscapes across many linear relaxation-based methods, and that the current state-of-the-arts method often has a landscape with favorable optimization properties. Moreover, to test the claim, we design a new certifiable training method with the desired properties. With the tightness and the smoothness, the proposed method achieves a decent performance under a wide range of perturbations, while others with only one of the two factors can perform well only for a specific range of perturbations. Our code is available at \url{https://github.com/sungyoon-lee/LossLandscapeMatters}.

Sparse variational Gaussian process (SVGP) methods are a common choice for non-conjugate Gaussian process inference because of their computational benefits. In this paper, we improve their computational efficiency by using a dual parameterization where each data example is assigned dual parameters, similarly to site parameters used in expectation propagation. Our dual parameterization speeds-up inference using natural gradient descent, and provides a tighter evidence lower bound for hyperparameter learning. The approach has the same memory cost as the current SVGP methods, but it is faster and more accurate.

Recent blind super-resolution (SR) methods typically consist of two branches, one for degradation prediction and the other for conditional restoration. However, our experiments show that a one-branch network can achieve comparable performance to the two-branch scheme. Then we wonder: how can one-branch networks automatically learn to distinguish degradations? To find the answer, we propose a new diagnostic tool -- Filter Attribution method based on Integral Gradient (FAIG). Unlike previous integral gradient methods, our FAIG aims at finding the most discriminative filters instead of input pixels/features for degradation removal in blind SR networks. With the discovered filters, we further develop a simple yet effective method to predict the degradation of an input image. Based on FAIG, we show that, in one-branch blind SR networks, 1) we could find a very small number of (1%) discriminative filters for each specific degradation; 2) The weights, locations and connections of the discovered filters are all important to determine the specific network function. 3) The task of degradation prediction can be implicitly realized by these discriminative filters without explicit supervised learning. Our findings can not only help us better understand network behaviors inside one-branch blind SR networks, but also provide guidance on designing more efficient architectures and diagnosing networks for blind SR.

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent approaches attempt to learn the electronic wavefunction (or density) as a central quantity of atomistic systems, from which all other observables can be derived. This is complicated by the fact that wavefunctions transform non-trivially under molecular rotations, which makes them a challenging prediction target. To solve this issue, we introduce general SE(3)-equivariant operations and building blocks for constructing deep learning architectures for geometric point cloud data and apply them to reconstruct wavefunctions of atomistic systems with unprecedented accuracy. Our model achieves speedups of over three orders of magnitude compared to ab initio methods and reduces prediction errors by up to two orders of magnitude compared to the previous state-of-the-art. This accuracy makes it possible to derive properties such as energies and forces directly from the wavefunction in an end-to-end manner. We demonstrate the potential of our approach in a transfer learning application, where a model trained on low accuracy reference wavefunctions implicitly learns to correct for electronic many-body interactions from observables computed at a higher level of theory. Such machine-learned wavefunction surrogates pave the way towards novel semi-empirical methods, offering resolution at an electronic level while drastically decreasing computational cost. Additionally, the predicted wavefunctions can serve as initial guess in conventional ab initio methods, decreasing the number of iterations required to arrive at a converged solution, thus leading to significant speedups without any loss of accuracy or robustness. While we focus on physics applications in this contribution, the proposed equivariant framework for deep learning on point clouds is promising also beyond, say, in computer vision or graphics.

Visual search is a ubiquitous and often challenging daily task, exemplified by looking for the car keys at home or a friend in a crowd. An intriguing property of some classical search tasks is an asymmetry such that finding a target A among distractors B can be easier than finding B among A. To elucidate the mechanisms responsible for asymmetry in visual search, we propose a computational model that takes a target and a search image as inputs and produces a sequence of eye movements until the target is found. The model integrates eccentricity-dependent visual recognition with target-dependent top-down cues. We compared the model against human behavior in six paradigmatic search tasks that show asymmetry in humans. Without prior exposure to the stimuli or task-specific training, the model provides a plausible mechanism for search asymmetry. We hypothesized that the polarity of search asymmetry arises from experience with the natural environment. We tested this hypothesis by training the model on augmented versions of ImageNet where the biases of natural images were either removed or reversed. The polarity of search asymmetry disappeared or was altered depending on the training protocol. This study highlights how classical perceptual properties can emerge in neural network models, without the need for task-specific training, but rather as a consequence of the statistical properties of the developmental diet fed to the model. All source code and data are publicly available at https://github.com/kreimanlab/VisualSearchAsymmetry.

We propose a fast algorithm for the probabilistic solution of boundary value problems (BVPs), which are ordinary differential equations subject to boundary conditions. In contrast to previous work, we introduce a Gauss-Markov prior and tailor it specifically to BVPs, which allows computing a posterior distribution over the solution in linear time, at a quality and cost comparable to that of well-established, non-probabilistic methods. Our model further delivers uncertainty quantification, mesh refinement, and hyperparameter adaptation. We demonstrate how these practical considerations positively impact the efficiency of the scheme. Altogether, this results in a practically usable probabilistic BVP solver that is (in contrast to non-probabilistic algorithms) natively compatible with other parts of the statistical modelling tool-chain.

In this paper, we introduce RELLISUR, a novel dataset of real low-light low-resolution images paired with normal-light high-resolution reference image counterparts. With this dataset, we seek to fill the gap between low-light image enhancement and low-resolution image enhancement (Super-Resolution (SR)) which is currently only being addressed separately in the literature, even though the visibility of real-world images are often limited by both low-light and low-resolution. Part of the reason for this, is the lack of a large-scale dataset. To this end, we release a dataset with 12750 paired images of different resolutions and degrees of low-light illumination, to facilitate learning of deep-learning based models that can perform a direct mapping from degraded images with low visibility to sharp and detail rich images of high resolution. Additionally, we provide a benchmark of the existing methods for separate Low Light Enhancement (LLE) and SR on the proposed dataset along with experiments with joint LLE and SR. The latter shows that joint processing results in more accurate reconstructions with better perceptual quality compared to sequential processing of the images. With this, we confirm that the new RELLISUR dataset can be useful for future machine learning research aimed at solving simultaneous image LLE and SR.

When a deep learning model is deployed in the wild, it can encounter test data drawn from distributions different from the training data distribution and suffer drop in performance. For safe deployment, it is essential to estimate the accuracy of the pre-trained model on the test data. However, the labels for the test inputs are usually not immediately available in practice, and obtaining them can be expensive. This observation leads to two challenging tasks: (1) unsupervised accuracy estimation, which aims to estimate the accuracy of a pre-trained classifier on a set of unlabeled test inputs; (2) error detection, which aims to identify mis-classified test inputs. In this paper, we propose a principled and practically effective framework that simultaneously addresses the two tasks. The proposed framework iteratively learns an ensemble of models to identify mis-classified data points and performs self-training to improve the ensemble with the identified points. Theoretical analysis demonstrates that our framework enjoys provable guarantees for both accuracy estimation and error detection under mild conditions readily satisfied by practical deep learning models. Along with the framework, we proposed and experimented with two instantiations and achieved state-of-the-art results on 59 tasks. For example, on iWildCam, one instantiation reduces the estimation error for unsupervised accuracy estimation by at least 70% and improves the F1 score for error detection by at least 4.7% compared to existing methods.

We present Long Short-term TRansformer (LSTR), a temporal modeling algorithm for online action detection, which employs a long- and short-term memory mechanism to model prolonged sequence data. It consists of an LSTR encoder that dynamically leverages coarse-scale historical information from an extended temporal window (e.g., 2048 frames spanning of up to 8 minutes), together with an LSTR decoder that focuses on a short time window (e.g., 32 frames spanning 8 seconds) to model the fine-scale characteristics of the data. Compared to prior work, LSTR provides an effective and efficient method to model long videos with fewer heuristics, which is validated by extensive empirical analysis. LSTR achieves state-of-the-art performance on three standard online action detection benchmarks, THUMOS'14, TVSeries, and HACS Segment. Code has been made available at: https://xumingze0308.github.io/projects/lstr.

This work considers the problem of selective-sampling for best-arm identification. Given a set of potential options $\mathcal{Z}\subset\mathbb{R}^d$, a learner aims to compute with probability greater than $1-\delta$, $\arg\max_{z\in \mathcal{Z}} z^{\top}\theta_{\ast}$ where $\theta_{\ast}$ is unknown. At each time step, a potential measurement $x_t\in \mathcal{X}\subset\mathbb{R}^d$ is drawn IID and the learner can either choose to take the measurement, in which case they observe a noisy measurement of $x^{\top}\theta_{\ast}$, or to abstain from taking the measurement and wait for a potentially more informative point to arrive in the stream. Hence the learner faces a fundamental trade-off between the number of labeled samples they take and when they have collected enough evidence to declare the best arm and stop sampling. The main results of this work precisely characterize this trade-off between labeled samples and stopping time and provide an algorithm that nearly-optimally achieves the minimal label complexity given a desired stopping time. In addition, we show that the optimal decision rule has a simple geometric form based on deciding whether a point is in an ellipse or not. Finally, our framework is general enough to capture binary classification improving upon previous works.

Zeroth-order (ZO) optimization is widely used to handle challenging tasks, such as query-based black-box adversarial attacks and reinforcement learning. Various attempts have been made to integrate prior information into the gradient estimation procedure based on finite differences, with promising empirical results. However, their convergence properties are not well understood. This paper makes an attempt to fill up this gap by analyzing the convergence of prior-guided ZO algorithms under a greedy descent framework with various gradient estimators. We provide a convergence guarantee for the prior-guided random gradient-free (PRGF) algorithms. Moreover, to further accelerate over greedy descent methods, we present a new accelerated random search (ARS) algorithm that incorporates prior information, together with a convergence analysis. Finally, our theoretical results are confirmed by experiments on several numerical benchmarks as well as adversarial attacks.

The response time of physical computational elements is finite, and neurons are no exception. In hierarchical models of cortical networks each layer thus introduces a response lag. This inherent property of physical dynamical systems results in delayed processing of stimuli and causes a timing mismatch between network output and instructive signals, thus afflicting not only inference, but also learning. We introduce Latent Equilibrium, a new framework for inference and learning in networks of slow components which avoids these issues by harnessing the ability of biological neurons to phase-advance their output with respect to their membrane potential. This principle enables quasi-instantaneous inference independent of network depth and avoids the need for phased plasticity or computationally expensive network relaxation phases. We jointly derive disentangled neuron and synapse dynamics from a prospective energy function that depends on a network's generalized position and momentum. The resulting model can be interpreted as a biologically plausible approximation of error backpropagation in deep cortical networks with continuous-time, leaky neuronal dynamics and continuously active, local plasticity. We demonstrate successful learning of standard benchmark datasets, achieving competitive performance using both fully-connected and convolutional architectures, and show how our principle can be applied to detailed models of cortical microcircuitry. Furthermore, we study the robustness of our model to spatio-temporal substrate imperfections to demonstrate its feasibility for physical realization, be it in vivo or in silico.

The design of optimal auctions is a problem of interest in economics, game theory and computer science. Despite decades of effort, strategyproof, revenue-maximizing auction designs are still not known outside of restricted settings. However, recent methods using deep learning have shown some success in approximating optimal auctions, recovering several known solutions and outperforming strong baselines when optimal auctions are not known. In addition to maximizing revenue, auction mechanisms may also seek to encourage socially desirable constraints such as allocation fairness or diversity. However, these philosophical notions neither have standardization nor do they have widely accepted formal definitions. In this paper, we propose PreferenceNet, an extension of existing neural-network-based auction mechanisms to encode constraints using (potentially human-provided) exemplars of desirable allocations. In addition, we introduce a new metric to evaluate an auction allocations' adherence to such socially desirable constraints and demonstrate that our proposed method is competitive with current state-of-the-art neural-network based auction designs. We validate our approach through human subject research and show that we are able to effectively capture real human preferences.

We revisit and extend model stitching (Lenc & Vedaldi 2015) as a methodology to study the internal representations of neural networks. Given two trained and frozen models $A$ and $B$, we consider a "stitched model" formed by connecting the bottom-layers of $A$ to the top-layers of $B$, with a simple trainable layer between them. We argue that model stitching is a powerful and perhaps under-appreciated tool, which reveals aspects of representations that measures such as centered kernel alignment (CKA) cannot. Through extensive experiments, we use model stitching to obtain quantitative verifications for intuitive statements such as "good networks learn similar representations", by demonstrating that good networks of the same architecture, but trained in very different ways (eg: supervised vs. self-supervised learning), can be stitched to each other without drop in performance. We also give evidence for the intuition that "more is better" by showing that representations learnt with (1) more data, (2) bigger width, or (3) more training time can be "plugged in" to weaker models to improve performance. Finally, our experiments reveal a new structural property of SGD which we call "stitching connectivity", akin to mode-connectivity: typical minima reached by SGD are all "stitching-connected" to each other.

Certifiable local robustness, which rigorously precludes small-norm adversarial examples, has received significant attention as a means of addressing security concerns in deep learning. However, for some classification problems, local robustness is not a natural objective, even in the presence of adversaries; for example, if an image contains two classes of subjects, the correct label for the image may be considered arbitrary between the two, and thus enforcing strict separation between them is unnecessary. In this work, we introduce two relaxed safety properties for classifiers that address this observation: (1) relaxed top-k robustness, which serves as the analogue of top-k accuracy; and (2) affinity robustness, which specifies which sets of labels must be separated by a robustness margin, and which can be $\epsilon$-close in $\ell_p$ space. We show how to construct models that can be efficiently certified against each relaxed robustness property, and trained with very little overhead relative to standard gradient descent. Finally, we demonstrate experimentally that these relaxed variants of robustness are well-suited to several significant classification problems, leading to lower rejection rates and higher certified accuracies than can be obtained when certifying "standard" local robustness.

Bound propagation based incomplete neural network verifiers such as CROWN are very efficient and can significantly accelerate branch-and-bound (BaB) based complete verification of neural networks. However, bound propagation cannot fully handle the neuron split constraints introduced by BaB commonly handled by expensive linear programming (LP) solvers, leading to loose bounds and hurting verification efficiency. In this work, we develop $\beta$-CROWN, a new bound propagation based method that can fully encode neuron splits via optimizable parameters $\beta$ constructed from either primal or dual space. When jointly optimized in intermediate layers, $\beta$-CROWN generally produces better bounds than typical LP verifiers with neuron split constraints, while being as efficient and parallelizable as CROWN on GPUs. Applied to complete robustness verification benchmarks, $\beta$-CROWN with BaB is up to three orders of magnitude faster than LP-based BaB methods, and is notably faster than all existing approaches while producing lower timeout rates. By terminating BaB early, our method can also be used for efficient incomplete verification. We consistently achieve higher verified accuracy in many settings compared to powerful incomplete verifiers, including those based on convex barrier breaking techniques. Compared to the typically tightest but very costly semidefinite programming (SDP) based incomplete verifiers, we obtain higher verified accuracy with three orders of magnitudes less verification time. Our algorithm empowered the $\alpha,\!\beta$-CROWN (alpha-beta-CROWN) verifier, the winning tool in VNN-COMP 2021. Our code is available at http://PaperCode.cc/BetaCROWN.

The training of sparse neural networks is becoming an increasingly important tool for reducing the computational footprint of models at training and evaluation, as well enabling the effective scaling up of models. Whereas much work over the years has been dedicated to specialised pruning techniques, little attention has been paid to the inherent effect of gradient based training on model sparsity. In this work, we introduce Powerpropagation, a new weight-parameterisation for neural networks that leads to inherently sparse models. Exploiting the behaviour of gradient descent, our method gives rise to weight updates exhibiting a “rich get richer” dynamic, leaving low-magnitude parameters largely unaffected by learning. Models trained in this manner exhibit similar performance, but have a distribution with markedly higher density at zero, allowing more parameters to be pruned safely. Powerpropagation is general, intuitive, cheap and straight-forward to implement and can readily be combined with various other techniques. To highlight its versatility, we explore it in two very different settings: Firstly, following a recent line of work, we investigate its effect on sparse training for resource-constrained settings. Here, we combine Powerpropagation with a traditional weight-pruning technique as well as recent state-of-the-art sparse-to-sparse algorithms, showing superior performance on the ImageNet benchmark. Secondly, we advocate the use of sparsity in overcoming catastrophic forgetting, where compressed representations allow accommodating a large number of tasks at fixed model capacity. In all cases our reparameterisation considerably increases the efficacy of the off-the-shelf methods.

Prediction of a molecule’s 3D conformer ensemble from the molecular graph holds a key role in areas of cheminformatics and drug discovery. Existing generative models have several drawbacks including lack of modeling important molecular geometry elements (e.g., torsion angles), separate optimization stages prone to error accumulation, and the need for structure fine-tuning based on approximate classical force-fields or computationally expensive methods. We propose GEOMOL --- an end-to-end, non-autoregressive, and SE(3)-invariant machine learning approach to generate distributions of low-energy molecular 3D conformers. Leveraging the power of message passing neural networks (MPNNs) to capture local and global graph information, we predict local atomic 3D structures and torsion angles, avoid- ing unnecessary over-parameterization of the geometric degrees of freedom (e.g., one angle per non-terminal bond). Such local predictions suffice both for both the training loss computation and for the full deterministic conformer assembly (at test time). We devise a non-adversarial optimal transport based loss function to promote diverse conformer generation. GEOMOL predominantly outperforms popular open-source, commercial, or state-of-the-art machine learning (ML) models, while achieving significant speed-ups. We expect such differentiable 3D structure generators to significantly impact molecular modeling and related applications.

We employ a toolset --- dubbed Dr. Frankenstein --- to analyse the similarity of representations in deep neural networks. With this toolset we aim to match the activations on given layers of two trained neural networks by joining them with a stitching layer. We demonstrate that the inner representations emerging in deep convolutional neural networks with the same architecture but different initialisations can be matched with a surprisingly high degree of accuracy even with a single, affine stitching layer. We choose the stitching layer from several possible classes of linear transformations and investigate their performance and properties. The task of matching representations is closely related to notions of similarity. Using this toolset we also provide a novel viewpoint on the current line of research regarding similarity indices of neural network representations: the perspective of the performance on a task.