ICLR 2023 Papers

Nonconvex and nonsmooth optimization problems are important and challenging for statistics and machine learning. In this paper, we propose Projected Proximal Gradient Descent (PPGD) which solves a class of nonconvex and nonsmooth optimization problems, where the nonconvexity and nonsmoothness come from a nonsmooth regularization term which is nonconvex but piecewise convex. In contrast with existing convergence analysis of accelerated PGD methods for nonconvex and nonsmooth problems based on the Kurdyka-\L{}ojasiewicz (K\L{}) property, we provide a new theoretical analysis showing local fast convergence of PPGD. It is proved that PPGD achieves a fast convergence rate of $O(1/k^2)$ when the iteration number $k \ge k_0$ for a finite $k_0$ on a class of nonconvex and nonsmooth problems under mild assumptions, which is locally the Nesterov's optimal convergence rate of first-order methods on smooth and convex objective function with Lipschitz continuous gradient. Experimental results demonstrate the effectiveness of PPGD.

Generative flow networks (GFlowNets), as an emerging technique, can be used as an alternative to reinforcement learning for exploratory control tasks. GFlowNets aims to sample actions with a probability proportional to the reward, similar to sampling different candidates in an active learning fashion. However, existing GFlowNets cannot adapt to continuous control tasks because GFlowNets need to form a DAG and compute the flow matching loss by traversing the inflows and outflows of each node in the trajectory. In this paper, we propose generative continuous flow networks (CFlowNets) that can be applied to continuous control tasks. First, we present the theoretical formulation of CFlowNets. Then, a training framework for CFlowNets is proposed, including the action selection process, the flow approximation algorithm, and the continuous flow matching loss function. Afterward, we theoretically prove the error bound of the flow approximation. The error decreases rapidly as the number of flow samples increases. Finally, experimental results on continuous control tasks demonstrate the performance advantages of CFlowNets compared to many reinforcement learning methods, especially regarding exploration ability.

AutoML has demonstrated remarkable success in finding an effective neural architecture for a given machine learning task defined by a specific dataset and an evaluation metric. However, most present AutoML techniques consider each task independently from scratch, which requires exploring many architectures, leading to high computational cost. Here we propose AutoTransfer, an AutoML solution that improves search efficiency by transferring the prior architectural design knowledge to the novel task of interest. Our key innovation includes a task-model bank that captures the model performance over a diverse set of GNN architectures and tasks, and a computationally efficient task embedding that can accurately measure the similarity among different tasks. Based on the task-model bank and the task embeddings, we estimate the design priors of desirable models of the novel task, by aggregating a similarity-weighted sum of the top-K design distributions on tasks that are similar to the task of interest. The computed design priors can be used with any AutoML search algorithm. We evaluate AutoTransfer on six datasets in the graph machine learning domain. Experiments demonstrate that (i) our proposed task embedding can be computed efficiently, and that tasks with similar embeddings have similar best-performing architectures; (ii) AutoTransfer significantly improves search efficiency with the transferred design priors, reducing the number of explored architectures by an order of magnitude. Finally, we release GNN-Bank-101, a large-scale dataset of detailed GNN training information of 120,000 task-model combinations to facilitate and inspire future research.

Adversarial training suffers from the issue of robust overfitting, which seriously impairs its generalization performance. Data augmentation, which is effective at preventing overfitting in standard training, has been observed by many previous works to be ineffective in mitigating overfitting in adversarial training. This work proves that, contrary to previous findings, data augmentation alone can significantly boost accuracy and robustness in adversarial training. We find that the hardness and the diversity of data augmentation are important factors in combating robust overfitting. In general, diversity can improve both accuracy and robustness, while hardness can boost robustness at the cost of accuracy within a certain limit and degrade them both over that limit. To mitigate robust overfitting, we first propose a new crop transformation Cropshift with improved diversity compared to the conventional one (Padcrop). We then propose a new data augmentation scheme, based on Cropshift, with much improved diversity and well-balanced hardness. Empirically, our augmentation method achieves the state-of-the-art accuracy and robustness for data augmentations in adversarial training. Furthermore, it matches, or even exceeds when combined with weight averaging, the performance of the best contemporary regularization methods for alleviating robust overfitting.

In the area of few-shot anomaly detection (FSAD), efficient visual feature plays an essential role in the memory bank $\mathcal{M}$-based methods. However, these methods do not account for the relationship between the visual feature and its rotated visual feature, drastically limiting the anomaly detection performance. To push the limits, we reveal that rotation-invariant feature property has a significant impact on industrial-based FSAD. Specifically, we utilize graph representation in FSAD and provide a novel visual isometric invariant feature (VIIF) as an anomaly measurement feature. As a result, VIIF can robustly improve the anomaly discriminating ability and can further reduce the size of redundant features stored in $\mathcal{M}$ by a large amount. Besides, we provide a novel model GraphCore via VIIFs that can fast implement unsupervised FSAD training and improve the performance of anomaly detection. A comprehensive evaluation is provided for comparing GraphCore and other SOTA anomaly detection models under our proposed few-shot anomaly detection setting, which shows GraphCore can increase average AUC by 5.8%, 4.1%, 3.4%, and 1.6% on MVTec AD and by 25.5%, 22.0%, 16.9%, and 14.1% on MPDD for 1, 2, 4, and 8-shot cases, respectively.

We present a novel neural network architecture using self-attention, the Wavefunction Transformer (PsiFormer), which can be used as an approximation (or "Ansatz") for solving the many-electron Schrödinger equation, the fundamental equation for quantum chemistry and material science. This equation can be solved *from first principles*, requiring no external training data. In recent years, deep neural networks like the FermiNet and PauliNet have been used to significantly improve the accuracy of these first-principle calculations, but they lack an attention-like mechanism for gating interactions between electrons. Here we show that the PsiFormer can be used as a drop-in replacement for these other neural networks, often dramatically improving the accuracy of the calculations. On larger molecules especially, the ground state energy can be improved by dozens of kcal/mol, a qualitative leap over previous methods. This demonstrates that self-attention networks can learn complex quantum mechanical correlations between electrons, and are a promising route to reaching unprecedented accuracy in chemical calculations on larger systems.

We study the type of solutions to which stochastic gradient descent converges when used to train a single hidden-layer multivariate ReLU network with the quadratic loss. Our results are based on a dynamical stability analysis. In the univariate case, it was shown that linearly stable minima correspond to network functions (predictors), whose second derivative has a bounded weighted $L^1$ norm. Notably, the bound gets smaller as the step size increases, implying that training with a large step size leads to `smoother' predictors. Here we generalize this result to the multivariate case, showing that a similar result applies to the Laplacian of the predictor. We demonstrate the tightness of our bound on the MNIST dataset, and show that it accurately captures the behavior of the solutions as a function of the step size. Additionally, we prove a depth separation result on the approximation power of ReLU networks corresponding to stable minima of the loss. Specifically, although shallow ReLU networks are universal approximators, we prove that stable shallow networks are not. Namely, there is a function that cannot be well-approximated by stable single hidden-layer ReLU networks trained with a non-vanishing step size. This is while the same function can be realized as a stable two hidden-layer ReLU network. Finally, we prove that if a function is sufficiently smooth (in a Sobolev sense) then it can be approximated arbitrarily well using shallow ReLU networks that correspond to stable solutions of gradient descent.

We present a neural network architecture, Bispectral Neural Networks (BNNs) for learning representations that are invariant to the actions of compact commutative groups on the space over which a signal is defined. The model incorporates the ansatz of the bispectrum, an analytically defined group invariant that is complete -- that is, it preserves all signal structure while removing only the variation due to group actions. Here, we demonstrate that BNNs are able to simultaneously learn groups, their irreducible representations, and corresponding equivariant and complete-invariant maps purely from the symmetries implicit in data. Further, we demonstrate that the completeness property endows these networks with strong invariance-based adversarial robustness. This work establishes Bispectral Neural Networks as a powerful computational primitive for robust invariant representation learning.

We create a reusable Transformer, BrainBERT, for intracranial recordings bringing modern representation learning approaches to neuroscience. Much like in NLP and speech recognition, this Transformer enables classifying complex concepts, i.e., decoding neural data, with higher accuracy and with much less data by being pretrained in an unsupervised manner on a large corpus of unannotated neural recordings. Our approach generalizes to new subjects with electrodes in new positions and to unrelated tasks showing that the representations robustly disentangle the neural signal. Just like in NLP where one can study language by investigating what a language model learns, this approach opens the door to investigating the brain by what a model of the brain learns. As a first step along this path, we demonstrate a new analysis of the intrinsic dimensionality of the computations in different areas of the brain. To construct these representations, we combine a technique for producing super-resolution spectrograms of neural data with an approach designed for generating contextual representations of audio by masking. In the future, far more concepts will be decodable from neural recordings by using representation learning, potentially unlocking the brain like language models unlocked language.

Quantifying similarity between neural representations---e.g. hidden layer activation vectors---is a perennial problem in deep learning and neuroscience research. Existing methods compare deterministic responses (e.g. artificial networks that lack stochastic layers) or averaged responses (e.g., trial-averaged firing rates in biological data). However, these measures of _deterministic_ representational similarity ignore the scale and geometric structure of noise, both of which play important roles in neural computation. To rectify this, we generalize previously proposed shape metrics (Williams et al. 2021) to quantify differences in _stochastic_ representations. These new distances satisfy the triangle inequality, and thus can be used as a rigorous basis for many supervised and unsupervised analyses. Leveraging this novel framework, we find that the stochastic geometries of neurobiological representations of oriented visual gratings and naturalistic scenes respectively resemble untrained and trained deep network representations. Further, we are able to more accurately predict certain network attributes (e.g. training hyperparameters) from its position in stochastic (versus deterministic) shape space.

To afford flexible behaviour, the brain must build internal representations that mirror the structure of variables in the external world. For example, 2D space obeys rules: the same set of actions combine in the same way everywhere (step north, then south, and you won't have moved, wherever you start). We suggest the brain must represent this consistent meaning of actions across space, as it allows you to find new short-cuts and navigate in unfamiliar settings. We term this representation an `actionable representation'. We formulate actionable representations using group and representation theory, and show that, when combined with biological and functional constraints - non-negative firing, bounded neural activity, and precise coding - multiple modules of hexagonal grid cells are the optimal representation of 2D space. We support this claim with intuition, analytic justification, and simulations. Our analytic results normatively explain a set of surprising grid cell phenomena, and make testable predictions for future experiments. Lastly, we highlight the generality of our approach beyond just understanding 2D space. Our work characterises a new principle for understanding and designing flexible internal representations: they should be actionable, allowing animals and machines to predict the consequences of their actions, rather than just encode.

Beyond the success story of adversarial training (AT) in the recent text domain on top of pre-trained language models (PLMs), our empirical study showcases the inconsistent gains from AT on some tasks, e.g. commonsense reasoning, named entity recognition. This paper investigates AT from the perspective of the contextualized language representation outputted by PLM encoders. We find the current AT attacks lean to generate sub-optimal adversarial examples that can fool the decoder part but have a minor effect on the encoder. However, we find it necessary to effectively deviate the latter one to allow AT to gain. Based on the observation, we propose simple yet effective \textit{Contextualized representation-Adversarial Training} (CreAT), in which the attack is explicitly optimized to deviate the contextualized representation of the encoder. It allows a global optimization of adversarial examples that can fool the entire model. We also find CreAT gives rise to a better direction to optimize the adversarial examples, to let them less sensitive to hyperparameters. Compared to AT, CreAT produces consistent performance gains on a wider range of tasks and is proven to be more effective for language pre-training where only the encoder part is kept for downstream tasks. We achieve the new state-of-the-art performances on a series of challenging benchmarks, e.g. AdvGLUE (59.1 $ \rightarrow $ 61.1), HellaSWAG (93.0 $ \rightarrow $ 94.9), ANLI (68.1 $ \rightarrow $ 69.3).

Neural ordinary differential equations (Neural ODEs) are an effective framework for learning dynamical systems from irregularly sampled time series data. These models provide a continuous-time latent representation of the underlying dynamical system where new observations at arbitrary time points can be used to update the latent representation of the dynamical system. Existing parameterizations for the dynamics functions of Neural ODEs limit the ability of the model to retain global information about the time series; specifically, a piece-wise integration of the latent process between observations can result in a loss of memory on the dynamic patterns of previously observed data points. We propose PolyODE, a Neural ODE that models the latent continuous-time process as a projection onto a basis of orthogonal polynomials. This formulation enforces long-range memory and preserves a global representation of the underlying dynamical system. Our construction is backed by favourable theoretical guarantees and in a series of experiments, we demonstrate that it outperforms previous works in the reconstruction of past and future data, and in downstream prediction tasks.

Unsupervised reinforcement learning (URL) poses a promising paradigm to learn useful behaviors in a task-agnostic environment without the guidance of extrinsic rewards to facilitate the fast adaptation of various downstream tasks. Previous works focused on the pre-training in a model-free manner while lacking the study of transition dynamics modeling that leaves a large space for the improvement of sample efficiency in downstream tasks. To this end, we propose an Efficient Unsupervised Reinforcement Learning Framework with Multi-choice Dynamics model (EUCLID), which introduces a novel model-fused paradigm to jointly pre-train the dynamics model and unsupervised exploration policy in the pre-training phase, thus better leveraging the environmental samples and improving the downstream task sampling efficiency. However, constructing a generalizable model which captures the local dynamics under different behaviors remains a challenging problem. We introduce the multi-choice dynamics model that covers different local dynamics under different behaviors concurrently, which uses different heads to learn the state transition under different behaviors during unsupervised pre-training and selects the most appropriate head for prediction in the downstream task. Experimental results in the manipulation and locomotion domains demonstrate that EUCLID achieves state-of-the-art performance with high sample efficiency, basically solving the state-based URLB benchmark and reaching a mean normalized score of 104.0±1.2% in downstream tasks with 100k fine-tuning steps, which is equivalent to DDPG’s performance at 2M interactive steps with 20× more data. More visualization videos are released on our homepage.

Unsupervised domain adaptation (UDA) aims at learning a machine learning model using a labeled source domain that performs well on a similar yet different, unlabeled target domain. UDA is important in many applications such as medicine, where it is used to adapt risk scores across different patient cohorts. In this paper, we develop a novel framework for UDA of time series data, called CLUDA. Specifically, we propose a contrastive learning framework to learn contextual representations in multivariate time series, so that these preserve label information for the prediction task. In our framework, we further capture the variation in the contextual representations between source and target domain via a custom nearest-neighbor contrastive learning. To the best of our knowledge, ours is the first framework to learn domain-invariant, contextual representation for UDA of time series data. We evaluate our framework using a wide range of time series datasets to demonstrate its effectiveness and show that it achieves state-of-the-art performance for time series UDA.

Open-set Recognition (OSR) aims to identify test samples whose classes are not seen during the training process. Recently, Unified Open-set Recognition (UOSR) has been proposed to reject not only unknown samples but also known but wrongly classified samples, which tends to be more practical in real-world applications. In this paper, we deeply analyze the UOSR task under different training and evaluation settings to shed light on this promising research direction. For this purpose, we first evaluate the UOSR performance of several OSR methods and show a significant finding that the uncertainty distribution of almost all these methods is actually closer to the expectation of UOSR than OSR. We show that the reason lies in the known but wrongly classified samples, as their uncertainty distribution is extremely close to unknown samples rather than known and correctly classified samples. Second, we analyze how the two training settings of OSR (i.e., pre-training and outlier exposure) influence the UOSR. We find although they are both beneficial for distinguishing known and correctly classified samples from unknown samples, pre-training is also helpful for identifying known but wrongly classified samples while outlier exposure is not. In addition to different training settings, we also formulate a new evaluation setting for UOSR which is called few-shot UOSR, where only one or five samples per unknown class are available during evaluation to help identify unknown samples. We propose FS-KNNS for the few-shot UOSR to achieve state-of-the-art performance under all settings.

Adversarial attack serves as a major challenge for neural network models in NLP, which precludes the model's deployment in safety-critical applications. A recent line of work, detection-based defense, aims to distinguish adversarial sentences from benign ones. However, {the core limitation of previous detection methods is being incapable of giving correct predictions on adversarial sentences unlike defense methods from other paradigms.} To solve this issue, this paper proposes TextShield: (1) we discover a link between text attack and saliency information, and then we propose a saliency-based detector, which can effectively detect whether an input sentence is adversarial or not. (2) We design a saliency-based corrector, which converts the detected adversary sentences to benign ones. By combining the saliency-based detector and corrector, TextShield extends the detection-only paradigm to a detection-correction paradigm, thus filling the gap in the existing detection-based defense. Comprehensive experiments show that (a) TextShield consistently achieves higher or comparable performance than state-of-the-art defense methods across various attacks on different benchmarks. (b) our saliency-based detector outperforms existing detectors for detecting adversarial sentences.

Scene Graph Generation (SGG) has already shown its great potential in various downstream tasks, but it comes at the price of a prohibitively expensive annotation process. To reduce the annotation cost, we propose using Active Learning (AL) for sampling the most informative data. However, directly porting current AL methods to the SGG task poses the following challenges: 1) unreliable uncertainty estimates, and 2) data bias problems. To deal with these challenges, we propose EDAL (\textbf{E}vidential Uncertainty and \textbf{D}iversity Guided Deep \textbf{A}ctive \textbf{L}earning), a novel AL framework tailored for the SGG task. For challenge 1), we start with Evidential Deep Learning (EDL) coupled with a global relationship mining approach to estimate uncertainty, which can effectively overcome the perturbations of open-set relationships and background-relationships to obtain reliable uncertainty estimates. To address challenge 2), we seek the diversity-based method and design the Context Blocking Module (CBM) and Image Blocking Module (IBM) to alleviate context-level bias and image-level bias, respectively. Experiments show that our AL framework can approach the performance of a fully supervised SGG model with only about $10\%$ annotation cost. Furthermore, our ablation studies indicate that introducing AL into the SGG will face many challenges not observed in other vision tasks that are successfully overcome by our new modules.

We present Generalizable NeRF Transformer (GNT), a transformer-based architecture that reconstructs Neural Radiance Fields (NeRFs) and learns to render novel views on the fly from source views. While prior works on NeRFs optimize a scene representation by inverting a handcrafted rendering equation, GNT achieves neural representation and rendering that generalizes across scenes using transformers at two stages. (1) The view transformer leverages multi-view geometry as an inductive bias for attention-based scene representation, and predicts coordinate-aligned features by aggregating information from epipolar lines on the neighboring views. (2) The ray transformer renders novel views using attention to decode the features from the view transformer along the sampled points during ray marching. Our experiments demonstrate that when optimized on a single scene, GNT can successfully reconstruct NeRF without an explicit rendering formula due to the learned ray renderer. When trained on multiple scenes, GNT consistently achieves state-of-the-art performance when transferring to unseen scenes and outperform all other methods by ~10% on average. Our analysis of the learned attention maps to infer depth and occlusion indicate that attention enables learning a physically-grounded rendering. Our results show the promise of transformers as a universal modeling tool for graphics. Please refer to our project page for video results: https://vita-group.github.io/GNT/