ICLR 2024 Papers

We introduce the FRactional-Order graph Neural Dynamical network (FROND), a new continuous graph neural network (GNN) framework. Unlike traditional continuous GNNs that rely on integer-order differential equations, FROND employs the Caputo fractional derivative to leverage the non-local properties of fractional calculus. This approach enables the capture of long-term dependencies in feature updates, moving beyond the Markovian update mechanisms in conventional integer-order models and offering enhanced capabilities in graph representation learning. We offer an interpretation of the node feature updating process in FROND from a non-Markovian random walk perspective when the feature updating is particularly governed by a diffusion process. We demonstrate analytically that oversmoothing can be mitigated in this setting. Experimentally, we validate the FROND framework by comparing the fractional adaptations of various established integer-order continuous GNNs, demonstrating their consistently improved performance and underscoring the framework's potential as an effective extension to enhance traditional continuous GNNs. The code is available at \url{https://github.com/zknus/ICLR2024-FROND}.

Scaling up representations for images or text has been extensively investigated in the past few years and has led to revolutions in learning vision and language. However, scalable representation for 3D objects and scenes is relatively unexplored. In this work, we present Uni3D, a 3D foundation model to explore the unified 3D representation at scale. Uni3D uses a 2D initialized ViT end-to-end pretrained to align the 3D point cloud features with the image-text aligned features. Via the simple architecture and pretext task, Uni3D can leverage abundant 2D pretrained models as initialization and image-text aligned models as the target, unlocking the great potential of 2D model zoos and scaling-up strategies to the 3D world. We efficiently scale up Uni3D to one billion parameters, and set new records on a broad range of 3D tasks, such as zero-shot classification, few-shot classification, open-world understanding and zero-shot part segmentation. We show that the strong Uni3D representation also enables applications such as 3D painting and retrieval in the wild. We believe that Uni3D provides a new direction for exploring both scaling up and efficiency of the representation in 3D domain.

Causal effects are usually studied in terms of the means of counterfactual distributions, which may be insufficient in many scenarios. Given a class of densities known up to normalizing constants, we propose to model counterfactual distributions by minimizing kernel Stein discrepancies in a doubly robust manner. This enables the estimation of counterfactuals over large classes of distributions while exploiting the desired double robustness. We present a theoretical analysis of the proposed estimator, providing sufficient conditions for consistency and asymptotic normality, as well as an examination of its empirical performance.

Deploying reinforcement learning (RL) systems requires robustness to uncertainty and model misspecification, yet prior robust RL methods typically only study noise introduced independently across time. However, practical sources of uncertainty are usually coupled across time. We formally introduce temporally-coupled perturbations, presenting a novel challenge for existing robust RL methods. To tackle this challenge, we propose GRAD, a novel game-theoretic approach that treats the temporally-coupled robust RL problem as a partially-observable two-player zero-sum game. By finding an approximate equilibrium within this game, GRAD optimizes for general robustness against temporally-coupled perturbations. Experiments on continuous control tasks demonstrate that, compared with prior methods, our approach achieves a higher degree of robustness to various types of attacks on different attack domains, both in settings with temporally-coupled perturbations and decoupled perturbations.

Realistic graphs contain both (1) rich self-features of nodes and (2) informative structures of neighborhoods, jointly handled by a Graph Neural Network (GNN) in the typical setup. We propose to decouple the two modalities by **M**ixture **o**f **w**eak and **st**rong experts (**Mowst**), where the weak expert is a light-weight Multi-layer Perceptron (MLP), and the strong expert is an off-the-shelf GNN. To adapt the experts' collaboration to different target nodes, we propose a "confidence" mechanism based on the dispersion of the weak expert's prediction logits. The strong expert is conditionally activated in the low-confidence region when either the node's classification relies on neighborhood information, or the weak expert has low model quality. We reveal interesting training dynamics by analyzing the influence of the confidence function on loss: our training algorithm encourages the specialization of each expert by effectively generating soft splitting of the graph. In addition, our "confidence" design imposes a desirable bias toward the strong expert to benefit from GNN's better generalization capability. Mowst is easy to optimize and achieves strong expressive power, with a computation cost comparable to a single GNN. Empirically, Mowst on 4 backbone GNN architectures show significant accuracy improvement on 6 standard node classification benchmarks, including both homophilous and heterophilous graphs (https://github.com/facebookresearch/mowst-gnn).

In this work, we theoretically investigate the generalization properties of neural networks (NN) trained by stochastic gradient descent (SGD) with large learning rates. Under such a training regime, our finding is that, the oscillation of the NN weights caused by SGD with large learning rates turns out to be beneficial to the generalization of the NN, potentially improving over the same NN trained by SGD with small learning rates that converges more smoothly. In view of this finding, we call such a phenomenon “benign oscillation”. Our theory towards demystifying such a phenomenon builds upon the feature learning perspective of deep learning. Specifically, we consider a feature-noise data generation model that consists of (i) weak features which have a small $\ell_2$-norm and appear in each data point; (ii) strong features which have a large $\ell_2$-norm but appear only in a certain fraction of all data points; and (iii) noise. We prove that NNs trained by oscillating SGD with a large learning rate can effectively learn the weak features in the presence of those strong features. In contrast, NNs trained by SGD with a small learning rate can only learn the strong features but make little progress in learning the weak features. Consequently, when it comes to the new testing data points that consist of only weak features, the NN trained by oscillating SGD with a large learning rate can still make correct predictions, while the NN trained by SGD with a small learning rate could not. Our theory sheds light on how large learning rate training benefits the generalization of NNs. Experimental results demonstrate our findings on the phenomenon of “benign oscillation”.

Transformer-based Large Language Models (LLMs) are pioneering advances in many natural language processing tasks, however, their exceptional capabilities are restricted within the preset context window of Transformer. Position Embedding (PE) scaling methods, while effective in extending the context window to a specific length, demonstrate either notable limitations in their extrapolation abilities or sacrificing partial performance within the context window. Length extrapolation methods, although theoretically capable of extending the context window beyond the training sequence length, often underperform in practical long-context applications. To address these challenges, we propose Continuous Length EXtrapolation (CLEX) for LLMs. We generalise the PE scaling approaches to model the continuous dynamics by ordinary differential equations over the length scaling factor, thereby overcoming the constraints of current PE scaling methods designed for specific lengths. Moreover, by extending the dynamics to desired context lengths beyond the training sequence length, CLEX facilitates the length extrapolation with impressive performance in practical tasks. We demonstrate that CLEX can be seamlessly incorporated into LLMs equipped with Rotary Position Embedding, such as LLaMA and GPT-NeoX, with negligible impact on training and inference latency. Experimental results reveal that CLEX can effectively extend the context window to over 4× or almost 8× training length, with no deterioration in performance. Furthermore, when evaluated on the practical LongBench benchmark, our model trained on a 4k length exhibits competitive performance against state-of-the-art open-source models trained on context lengths up to 32k. Our code is available at https://github.com/DAMO-NLP-SG/CLEX.

Recent advancements in learning-based Multi-View Stereo (MVS) methods have prominently featured transformer-based models with attention mechanisms. However, existing approaches have not thoroughly investigated the profound influence of transformers on different MVS modules, resulting in limited depth estimation capabilities. In this paper, we introduce MVSFormer++, a method that prudently maximizes the inherent characteristics of attention to enhance various components of the MVS pipeline. Formally, our approach involves infusing cross-view information into the pre-trained DINOv2 model to facilitate MVS learning. Furthermore, we employ different attention mechanisms for the feature encoder and cost volume regularization, focusing on feature and spatial aggregations respectively. Additionally, we uncover that some design details would substantially impact the performance of transformer modules in MVS, including normalized 3D positional encoding, adaptive attention scaling, and the position of layer normalization. Comprehensive experiments on DTU, Tanks-and-Temples, BlendedMVS, and ETH3D validate the effectiveness of the proposed method. Notably, MVSFormer++ achieves state-of-the-art performance on the challenging DTU and Tanks-and-Temples benchmarks. Codes and models are available at https://github.com/maybeLx/MVSFormerPlusPlus.

Visual prompting (VP) is an emerging parameter-efficient fine-tuning approach to adapting pre-trained vision models to solve various downstream image-classification tasks. However, there has hitherto been little systematic study of the design space of VP and no clear benchmark for evaluating its performance. To bridge this gap, we propose AutoVP, an end-to-end expandable framework for automating VP design choices, along with 12 downstream image-classification tasks that can serve as a holistic VP-performance benchmark. Our design space covers 1) the joint optimization of the prompts; 2) the selection of pre-trained models, including image classifiers and text-image encoders; and 3) model output mapping strategies, including nonparametric and trainable label mapping. Our extensive experimental results show that AutoVP outperforms the best-known current VP methods by a substantial margin, having up to 6.7% improvement in accuracy; and attains a maximum performance increase of 27.5% compared to linear-probing (LP) baseline. AutoVP thus makes a two-fold contribution: serving both as an efficient tool for hyperparameter tuning on VP design choices, and as a comprehensive benchmark that can reasonably be expected to accelerate VP’s development. The source code is available at https://github.com/IBM/AutoVP.

In order to solve a task using reinforcement learning, it is necessary to first formalise the goal of that task as a *reward function*. However, for many real-world tasks, it is very difficult to manually specify a reward function that never incentivises undesirable behaviour. As a result, it is increasingly popular to use *reward learning algorithms*, which attempt to *learn* a reward function from data. However, the theoretical foundations of reward learning are not yet well-developed. In particular, it is typically not known when a given reward learning algorithm with high probability will learn a reward function that is safe to optimise. This means that reward learning algorithms generally must be evaluated empirically, which is expensive, and that their failure modes are difficult to anticipate in advance. One of the roadblocks to deriving better theoretical guarantees is the lack of good methods for *quantifying* the difference between reward functions. In this paper we provide a solution to this problem, in the form of a class of pseudometrics on the space of all reward functions that we call STARC (STAndardised Reward Comparison) metrics. We show that STARC metrics induce both an upper and a lower bound on worst-case regret, which implies that our metrics are tight, and that any metric with the same properties must be bilipschitz equivalent to ours. Moreover, we also identify a number of issues with reward metrics proposed by earlier works. Finally, we evaluate our metrics empirically, to demonstrate their practical efficacy. STARC metrics can be used to make both theoretical and empirical analysis of reward learning algorithms both easier and more principled.

Normalization techniques, for which Batch Normalization (BN) is a popular choice, is an integral part of many deep learning architectures and contributes significantly to the learning success. We provide a partial explanation for this phenomenon by proving that training normalization parameters alone is already sufficient for universal function approximation if the number of available, potentially random features matches or exceeds the weight parameters of the target networks that can be expressed. Our bound on the number of required features does not only improve on a recent result for fully-connected feed-forward architectures but also applies to CNNs with and without residual connections and almost arbitrary activation functions (which include ReLUs). Our explicit construction of a given target network solves a depth-width trade-off that is driven by architectural constraints and can explain why switching off entire neurons can have representational benefits, as has been observed empirically. To validate our theory, we explicitly match target networks that outperform experimentally obtained networks with trained BN parameters by utilizing a sufficient number of random features.

Generalized Linear Models (GLMs) encompass a wide array of regression and classification models, where prediction is a function of a linear combination of the input variables. Often in real-world scenarios, a number of observations would be added into or removed from the existing training dataset, necessitating the development of learning systems that can efficiently train optimal models with varying observations in an online (sequential) manner instead of retraining from scratch. Despite the significance of data-varying scenarios, most existing approaches to sparse GLMs concentrate on offline batch updates, leaving online solutions largely underexplored. In this work, we present the first algorithm without compromising accuracy for GLMs regularized by sparsity-enforcing penalties trained on varying observations. Our methodology is capable of handling the addition and deletion of observations simultaneously, while adaptively updating data-dependent regularization parameters to ensure the best statistical performance. Specifically, we recast sparse GLMs as a bilevel optimization objective upon varying observations and characterize it as an explicit gradient flow in the underlying space for the inner and outer subproblems we are optimizing over, respectively. We further derive a set of rules to ensure a proper transition at regions of non-smoothness, and establish the guarantees of theoretical consistency and finite convergence. Encouraging results are exhibited on real-world benchmarks.

Pre-training followed by full fine-tuning has gradually been substituted by Parameter-Efficient Tuning (PET) in the field of computer vision. PET has gained popularity, especially in the context of large-scale models, due to its ability to reduce transfer learning costs and conserve hardware resources. However, existing PET approaches primarily focus on recognition tasks and typically support uni-modal optimization, while neglecting dense prediction tasks and vision language interactions. To address this limitation, we propose a novel PET framework called **B**i-direction**a**l Inte**r**twined Vision **L**anguage Effici**e**nt Tuning for **R**eferring **I**mage Segment**a**tion (**BarLeRIa**), which leverages bi-directional intertwined vision language adapters to fully exploit the frozen pre-trained models' potential in cross-modal dense prediction tasks. In BarLeRIa, two different tuning modules are employed for efficient attention, one for global, and the other for local, along with an intertwined vision language tuning module for efficient modal fusion. Extensive experiments conducted on RIS benchmarks demonstrate the superiority of BarLeRIa over prior PET methods with a significant margin, i.e., achieving an average improvement of 5.6\%. Remarkably, without requiring additional training datasets, BarLeRIa even surpasses SOTA full fine-tuning approaches. The code is available at https://github.com/NastrondAd/BarLeRIa.

Rotary Position Embeddings (RoPE) have been shown to effectively encode positional information in transformer-based language models. However, these models fail to generalize past the sequence length they were trained on. We present YaRN (Yet another RoPE extensioN method), a compute-efficient method to extend the context window of such models, requiring 10x less tokens and 2.5x less training steps than previous methods. Using YaRN, we show that LLaMA models can effectively utilize and extrapolate to context lengths much longer than their original pre-training would allow, while also surpassing previous the state-of-the-art at context window extension. In addition, we demonstrate that YaRN exhibits the capability to extrapolate beyond the limited context of a fine-tuning dataset. The models fine-tuned using YaRN has been made available and reproduced online up to 128k context length.

While score-based generative models (SGMs) have achieved remarkable successes in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a measure of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep network approximation rate for the true score function associated to the forward process, which is interesting in its own right.

An essential and challenging problem in causal inference is causal effect estimation from observational data. The problem becomes more difficult with the presence of unobserved confounding variables. The front-door adjustment is an approach for dealing with unobserved confounding variables. However, the restriction for the standard front-door adjustment is difficult to satisfy in practice. In this paper, we relax some of the restrictions by proposing the concept of conditional front-door (CFD) adjustment and develop the theorem that guarantees the causal effect identifiability of CFD adjustment. By leveraging the ability of deep generative models, we propose CFDiVAE to learn the representation of the CFD adjustment variable directly from data with the identifiable Variational AutoEncoder and formally prove the model identifiability. Extensive experiments on synthetic datasets validate the effectiveness of CFDiVAE and its superiority over existing methods. The experiments also show that the performance of CFDiVAE is less sensitive to the causal strength of unobserved confounding variables. We further apply CFDiVAE to a real-world dataset to demonstrate its potential application.

Constrained cooperative multi-agent reinforcement learning (MARL) is an emerging learning framework that has been widely applied to manage multi-agent systems, and many primal-dual type algorithms have been developed for it. However, the convergence of primal-dual algorithms crucially relies on strong duality -- a condition that has not been formally proved in constrained cooperative MARL. In this work, we prove that strong duality fails to hold in constrained cooperative MARL, by revealing a nonconvex quadratic type constraint on the occupation measure induced by the product policy. Consequently, our reanalysis of the primal-dual algorithm shows that its convergence rate is hindered by the nonzero duality gap. Then, we propose a decentralized primal approach for constrained cooperative MARL to avoid the duality gap, and our analysis shows that its convergence is hindered by another gap induced by the advantage functions. Moreover, we compare these two types of algorithms via concrete examples, and show that neither of them always outperforms the other one. Our study reveals that constrained cooperative MARL is generally a challenging and highly nonconvex problem, and its fundamental structure is very different from that of single-agent constrained RL.

We introduce a method to train vision-language models for remote-sensing images without using any textual annotations. Our key insight is to use co-located internet imagery taken on the ground as an intermediary for connecting remote-sensing images and language. Specifically, we train an image encoder for remote sensing images to align with the image encoder of CLIP using a large amount of paired internet and satellite images. Our unsupervised approach enables the training of a first-of-its-kind large scale VLM for remote sensing images at two different resolutions. We show that these VLMs enable zero-shot, open-vocabulary image classification, retrieval, segmentation and visual question answering for satellite images. On each of these tasks, our VLM trained without textual annotations outperforms existing VLMs trained with supervision, with gains of up to 20\% for classification and 80\% for segmentation.

Much of the knowledge encoded in transformer language models (LMs) may be expressed in terms of relations: relations between words and their synonyms, entities and their attributes, etc. We show that, for a subset of relations, this computation is well-approximated by a single linear transformation on the subject representation. Linear relation representations may be obtained by constructing a first-order approximation to the LM from a single prompt, and they exist for a variety of factual, commonsense, and linguistic relations. However, we also identify many cases in which LM predictions capture relational knowledge accurately, but this knowledge is not linearly encoded in their representations. Our results thus reveal a simple, interpretable, but heterogeneously deployed knowledge representation strategy in transformer LMs.