ICML 2023 论文列表

Reconstructing the 3D shape of objects observed in a single image is a challenging task. Recent approaches rely on visual cues extracted from a given image learned from a deep net. In this work, we leverage recent advances in monocular scene understanding to incorporate an additional geometric cue of surface normals. For this, we proposed a novel optimization layer that encourages the face normals of the reconstructed shape to be aligned with estimated surface normals. We develop a computationally efficient conjugate-gradient-based method that avoids the computation of a high-dimensional sparse matrix. We show this framework to achieve compelling shape reconstruction results on the challenging Pix3D and ShapeNet datasets.

In this paper, we tackle a novel federated learning (FL) problem for optimizing a family of X-risks, to which no existing FL algorithms are applicable. In particular, the objective has the form of $\mathbb{E}\_{\mathbf{z}\sim \mathcal{S}\_1} f(\mathbb{E}\_{\mathbf{z}'\sim\mathcal{S}\_2} \ell(\mathbf{w}; \mathbf{z}, \mathbf{z}'))$, where two sets of data $\mathcal S\_1, \mathcal S\_2$ are distributed over multiple machines, $\ell(\cdot; \cdot,\cdot)$ is a pairwise loss that only depends on the prediction outputs of the input data pairs $(\mathbf{z}, \mathbf{z}')$. This problem has important applications in machine learning, e.g., AUROC maximization with a pairwise loss, and partial AUROC maximization with a compositional loss. The challenges for designing an FL algorithm for X-risks lie in the non-decomposability of the objective over multiple machines and the interdependency between different machines. To this end, we propose an active-passive decomposition framework that decouples the gradient's components with two types, namely active parts and passive parts, where the active parts depend on local data that are computed with the local model and the passive parts depend on other machines that are communicated/computed based on historical models and samples. Under this framework, we design two FL algorithms (FeDXL) for handling linear and nonlinear $f$, respectively, based on federated averaging and merging and develop a novel theoretical analysis to combat the latency of the passive parts and the interdependency between the local model parameters and the involved data for computing local gradient estimators. We establish both iteration and communication complexities and show that using the historical samples and models for computing the passive parts do not degrade the complexities. We conduct empirical studies of FeDXL for deep AUROC and partial AUROC maximization, and demonstrate their performance compared with several baselines.

We observe that the mapping between an image's representation in one model to its representation in another can be learned surprisingly well with just a linear layer, even across diverse models. Building on this observation, we propose *text-to-concept*, where features from a fixed pretrained model are aligned linearly to the CLIP space, so that text embeddings from CLIP's text encoder become directly comparable to the aligned features. With text-to-concept, we convert fixed off-the-shelf vision encoders to surprisingly strong zero-shot classifiers for free, with accuracy at times even surpassing that of CLIP, despite being much smaller models and trained on a small fraction of the data compared to CLIP. We show other immediate use-cases of text-to-concept, like building concept bottleneck models with no concept supervision, diagnosing distribution shifts in terms of human concepts, and retrieving images satisfying a set of text-based constraints. Lastly, we demonstrate the feasibility of *concept-to-text*, where vectors in a model's feature space are decoded by first aligning to the CLIP before being fed to a GPT-based generative model. Our work suggests existing deep models, with presumably diverse architectures and training, represent input samples relatively similarly, and a two-way communication across model representation spaces and to humans (through language) is viable.

Estimating the geographical range of a species from sparse observations is a challenging and important geospatial prediction problem. Given a set of locations where a species has been observed, the goal is to build a model to predict whether the species is present or absent at any location. This problem has a long history in ecology, but traditional methods struggle to take advantage of emerging large-scale crowdsourced datasets which can include tens of millions of records for hundreds of thousands of species. In this work, we use Spatial Implicit Neural Representations (SINRs) to jointly estimate the geographical range of 47k species simultaneously. We find that our approach scales gracefully, making increasingly better predictions as we increase the number of species and the amount of data per species when training. To make this problem accessible to machine learning researchers, we provide four new benchmarks that measure different aspects of species range estimation and spatial representation learning. Using these benchmarks, we demonstrate that noisy and biased crowdsourced data can be combined with implicit neural representations to approximate expert-developed range maps for many species.

As children grow older, they develop an intuitive understanding of the physical processes around them. Their physical understanding develops in stages, moving along developmental trajectories which have been mapped out extensively in previous empirical research. Here, we investigate how the learning trajectories of deep generative neural networks compare to children's developmental trajectories using physical understanding as a testbed. We outline an approach that allows us to examine two distinct hypotheses of human development -- stochastic optimization and complexity increase. We find that while our models are able to accurately predict a number of physical processes, their learning trajectories under both hypotheses do not follow the developmental trajectories of children.

Gradient clipping is a popular modification to standard (stochastic) gradient descent, at every iteration limiting the gradient norm to a certain value $c >0$. It is widely used for example for stabilizing the training of deep learning models (Goodfellow et al., 2016), or for enforcing differential privacy (Abadi et al., 2016). Despite popularity and simplicity of the clipping mechanism, its convergence guarantees often require specific values of $c$ and strong noise assumptions. In this paper, we give convergence guarantees that show precise dependence on arbitrary clipping thresholds $c$ and show that our guarantees are tight with both deterministic and stochastic gradients. In particular, we show that (i) for deterministic gradient descent, the clipping threshold only affects the higher-order terms of convergence, (ii) in the stochastic setting convergence to the true optimum cannot be guaranteed under the standard noise assumption, even under arbitrary small step-sizes. We give matching upper and lower bounds for convergence of the gradient norm when running clipped SGD, and illustrate these results with experiments.

This paper reveals a new appeal of the recently emerged large-kernel Convolutional Neural Networks (ConvNets): as the teacher in Knowledge Distillation (KD) for small-kernel ConvNets. While Transformers have led state-of-the-art (SOTA) performance in various fields with ever-larger models and labeled data, small-kernel ConvNets are considered more suitable for resource-limited applications due to the efficient convolution operation and compact weight sharing. KD is widely used to boost the performance of small-kernel ConvNets. However, previous research shows that it is not quite effective to distill knowledge (e.g., global information) from Transformers to small-kernel ConvNets, presumably due to their disparate architectures. We hereby carry out a first-of-its-kind study unveiling that modern large-kernel ConvNets, a compelling competitor to Vision Transformers, are remarkably more effective teachers for small-kernel ConvNets, due to more similar architectures. Our findings are backed up by extensive experiments on both logit-level and feature-level KD "out of the box", with no dedicated architectural nor training recipe modifications. Notably, we obtain the **best-ever pure ConvNet** under 30M parameters with 83.1% top-1 accuracy on ImageNet, outperforming current SOTA methods including ConvNeXt V2 and Swin V2. We also find that beneficial characteristics of large-kernel ConvNets, e.g., larger effective receptive fields, can be seamlessly transferred to students through this large-to-small kernel distillation. Code is available at: https://github.com/VITA-Group/SLaK.

Activation compressed training provides a solution towards reducing the memory cost of training deep neural networks (DNNs). However, state-of-the-art work combines a search of quantization bit-width with the training, which makes the procedure complicated and less transparent. To this end, we propose a simple and effective method to compress DNN training. Our method is motivated by an instructive observation: DNN backward propagation mainly utilizes the low-frequency component (LFC) of the activation maps, while the majority of memory is for caching the high-frequency component (HFC) during the training. This indicates the HFC of activation maps is highly redundant and compressible, which inspires our proposed Dual Activation Precision (DIVISION). During the training, DIVISION preserves a high-precision copy of LFC and compresses the HFC into a light-weight copy with low numerical precision. This can significantly reduce the memory cost while maintaining a competitive model accuracy. Experiment results show DIVISION has better comprehensive performance than state-of-the-art methods, including over 10x compression of activation maps and competitive training throughput, without loss of model accuracy. The source code is available at https://github.com/guanchuwang/division.

This manuscript considers the problem of learning a random Gaussian network function using a fully connected network with frozen intermediate layers and trainable readout layer. This problem can be seen as a natural generalization of the widely studied random features model to deeper architectures. First, we prove Gaussian universality of the test error in a ridge regression setting where the learner and target networks share the same intermediate layers, and provide a sharp asymptotic formula for it. Establishing this result requires proving a deterministic equivalent for traces of the deep random features sample covariance matrices which can be of independent interest. Second, we conjecture the asymptotic Gaussian universality of the test error in the more general setting of arbitrary convex losses and generic learner/target architectures. We provide extensive numerical evidence for this conjecture, which requires the derivation of closed-form expressions for the layer-wise post-activation population covariances. In light of our results, we investigate the interplay between architecture design and implicit regularization.

Combinatorial optimization (CO) on the graph is a crucial but challenging research topic. Recent quantum algorithms provide a new perspective for solving CO problems and have the potential to demonstrate quantum advantage. Quantum Approximate Optimization Algorithm (QAOA) is a well-known quantum heuristic for CO constructed by a parametric quantum circuit. However, QAOA is originally designed for unconstrained problems and the circuit parameters and solutions are jointly solved with time-consuming iterations. In this paper, we propose a novel quantum neural network (QNN) for learning CO problems in a supervised manner to achieve better and faster results. We focus on the Quadratic Assignment Problem (QAP) with matching constraints and the node permutation invariance property. To this end, a quantum neural network called QAP-QNN is devised to translate the QAP into a constrained vertex classification task. Moreover, we study two QAP tasks: Graph Matching and Traveling Salesman Problem on TorchQauntum simulators, and empirically show the effectiveness of our approach.

While Convolutional Neural Networks (CNNs) have long been investigated and applied, as well as theorized, we aim to provide a slightly different perspective into their nature --- through the perspective of their Hessian maps. The reason is that the loss Hessian captures the pairwise interaction of parameters and therefore forms a natural ground to probe how the architectural aspects of CNNs get manifested in their structure and properties. We develop a framework relying on Toeplitz representation of CNNs, and then utilize it to reveal the Hessian structure and, in particular, its rank. We prove tight upper bounds (with linear activations), which closely follow the empirical trend of the Hessian rank and in practice also hold for more general settings. Overall, our work generalizes and further establishes the key insight that the Hessian rank grows as the square root of the number of parameters, even in CNNs.

Collaborative learning algorithms, such as distributed SGD (or D-SGD), are prone to faulty machines that may deviate from their prescribed algorithm because of software or hardware bugs, poisoned data or malicious behaviors. While many solutions have been proposed to enhance the robustness of D-SGD to such machines, previous works either resort to strong assumptions (trusted server, homogeneous data, specific noise model) or impose a gradient computational cost that is several orders of magnitude higher than that of D-SGD. We present MoNNA, a new algorithm that (a) is provably robust under standard assumptions and (b) has a gradient computation overhead that is linear in the fraction of faulty machines, which is conjectured to be tight. Essentially, MoNNA uses Polyak's momentum of local gradients for local updates and nearest-neighbor averaging (NNA) for global mixing, respectively. While MoNNA is rather simple to implement, its analysis has been more challenging and relies on two key elements that may be of independent interest. Specifically, we introduce the mixing criterion of $(\alpha, \lambda)$-reduction to analyze the non-linear mixing of non-faulty machines, and present a way to control the tension between the momentum and the model drifts. We validate our theory by experiments on image classification and make our code available at https://github.com/LPD-EPFL/robust-collaborative-learning.

Maximizing monotone submodular functions under a matroid constraint is a classic algorithmic problem with multiple applications in data mining and machine learning. We study this classic problem in the fully dynamic setting, where elements can be both inserted and deleted in real-time. Our main result is a randomized algorithm that maintains an efficient data structure with an $\tilde{O}(k^2)$ amortized update time (in the number of additions and deletions) and yields a $4$-approximate solution, where $k$ is the rank of the matroid.

Graph neural networks (GNNs) are widely used in machine learning for graph-structured data. Even though GNNs have achieved remarkable success in real-world applications, understanding their working mechanism in theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. Specifically, with consideration of stochastic optimization, we establish high probability bounds of generalization gap and gradients for transductive learning algorithms. After that, we provide high probability bounds of generalization gap for popular GNNs and analyze the factors affecting their generalization capability. These theoretical results reveal how the network architecture impacts the generalization gap. Experiments on benchmark datasets validate the theoretical findings. Our results provide new insights into understanding generalization of GNNs.

We present a dynamic model in which the weights are conditioned on an input sample x and are learned to match those that would be obtained by finetuning a base model on x and its label y. This mapping between an input sample and network weights is approximated by a denoising diffusion model. The diffusion model we employ focuses on modifying a single layer of the base model and is conditioned on the input, activations, and output of this layer. Since the diffusion model is stochastic in nature, multiple initializations generate different networks, forming an ensemble, which leads to further improvements. Our experiments demonstrate the wide applicability of the method for image classification, 3D reconstruction, tabular data, speech separation, and natural language processing.

Graph Contrastive Learning (GCL) has attracted considerable interest due to its impressive node representation learning capability. Despite the wide application of GCL techniques, little attention has been paid to the security of GCL. In this paper, we systematically study the vulnerability of GCL in the presence of malicious backdoor adversaries. In particular, we propose *GCBA*, the first backdoor attack for graph contrastive learning. GCBA incorporates three attacks: poisoning, crafting, and natural backdoor, each targeting one stage of the GCL pipeline. We formulate our attacks as optimization problems and solve them with a novel discrete optimization technique to overcome the discrete nature of graph-structured data. By extensively evaluating GCBA on multiple datasets and GCL methods, we show that our attack can achieve high attack success rates while preserving stealthiness. We further consider potential countermeasures to our attack and conclude that existing defenses are insufficient to mitigate GCBA. We show that as a complex paradigm involving data and model republishing, GCL is vulnerable to backdoor attacks, and specifically designed defenses are needed to mitigate the backdoor attacks on GCL.

In recent years, the community of 'explainable artificial intelligence' (XAI) has created a vast body of methods to bridge a perceived gap between model 'complexity' and 'interpretability'. However, a concrete problem to be solved by XAI methods has not yet been formally stated. As a result, XAI methods are lacking theoretical and empirical evidence for the 'correctness' of their explanations, limiting their potential use for quality-control and transparency purposes. At the same time, Haufe et al. (2014) showed, using simple toy examples, that even standard interpretations of linear models can be highly misleading. Specifically, high importance may be attributed to so-called suppressor variables lacking any statistical relation to the prediction target. This behavior has been confirmed empirically for a large array of XAI methods in Wilming et al. (2022). Here, we go one step further by deriving analytical expressions for the behavior of a variety of popular XAI methods on a simple two-dimensional binary classification problem involving Gaussian class-conditional distributions. We show that the majority of the studied approaches will attribute non-zero importance to a non-class-related suppressor feature in the presence of correlated noise. This poses important limitations on the interpretations and conclusions that the outputs of these XAI methods can afford.

Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. However, real-world drug discovery tasks are often characterized by a scarcity of labeled data and significant covariate shift---a setting that poses a challenge to standard deep learning methods. In this paper, we present Q-SAVI, a probabilistic model able to address these challenges by encoding explicit prior knowledge of the data-generating process into a prior distribution over functions, presenting researchers with a transparent and probabilistically principled way to encode data-driven modeling preferences. Building on a novel, gold-standard bioactivity dataset that facilitates a meaningful comparison of models in an extrapolative regime, we explore different approaches to induce data shift and construct a challenging evaluation setup. We then demonstrate that using Q-SAVI to integrate contextualized prior knowledge of drug-like chemical space into the modeling process affords substantial gains in predictive accuracy and calibration, outperforming a broad range of state-of-the-art self-supervised pre-training and domain adaptation techniques.

Cross-validation (CV) is one of the most popular tools for assessing and selecting predictive models. However, standard CV suffers from high computational cost when the number of folds is large. Recently, under the empirical risk minimization (ERM) framework, a line of works proposed efficient methods to approximate CV based on the solution of the ERM problem trained on the full dataset. However, in large-scale problems, it can be hard to obtain the exact solution of the ERM problem, either due to limited computational resources or due to early stopping as a way of preventing overfitting. In this paper, we propose a new paradigm to efficiently approximate CV when the ERM problem is solved via an iterative first-order algorithm, without running until convergence. Our new method extends existing guarantees for CV approximation to hold along the whole trajectory of the algorithm, including at convergence, thus generalizing existing CV approximation methods. Finally, we illustrate the accuracy and computational efficiency of our method through a range of empirical studies.