OpenRaiser/Intern-Atlas huggingface dataset:
Equivariant and Stable Positional Encoding for More Powerful Graph Neural Networks
Venue: Conference ICLR 2022
Year: 2022

Graph neural networks (GNN) have shown great advantages in many graph-based learning tasks but often fail to predict accurately for a task-based on sets of nodes such as link/motif prediction and so on. Many works have recently proposed to address this problem by using random node features or node distance features. However, they suffer from either slow convergence, inaccurate prediction, or high complexity. In this work, we revisit GNNs that allow using positional features of nodes given by positional encoding (PE) techniques such as Laplacian Eigenmap, Deepwalk, etc. GNNs with PE often get criticized because they are not generalizable to unseen graphs (inductive) or stable. Here, we study these issues in a principled way and propose a provable solution, a class of GNN layers termed PEG with rigorous mathematical analysis. PEG uses separate channels to update the original node features and positional features. PEG imposes permutation equivariance w.r.t. the original node features and imposes $O(p)$ (orthogonal group) equivariance w.r.t. the positional features simultaneously, where $p$ is the dimension of used positional features. Extensive link prediction experiments over 8 real-world networks demonstrate the advantages of PEG in generalization and scalability.
Anti-Oversmoothing in Deep Vision Transformers via the Fourier Domain Analysis: From Theory to Practice
Venue: Conference ICLR 2022
Year: 2022

Vision Transformer (ViT) has recently demonstrated promise in computer vision problems. However, unlike Convolutional Neural Networks (CNN), it is known that the performance of ViT saturates quickly with depth increasing, due to the observed attention collapse or patch uniformity. Despite a couple of empirical solutions, a rigorous framework studying on this scalability issue remains elusive. In this paper, we first establish a rigorous theory framework to analyze ViT features from the Fourier spectrum domain. We show that the self-attention mechanism inherently amounts to a low-pass filter, which indicates when ViT scales up its depth, excessive low-pass filtering will cause feature maps to only preserve their Direct-Current (DC) component. We then propose two straightforward yet effective techniques to mitigate the undesirable low-pass limitation. The first technique, termed AttnScale, decomposes a self-attention block into low-pass and high-pass components, then rescales and combines these two filters to produce an all-pass self-attention matrix. The second technique, termed FeatScale, re-weights feature maps on separate frequency bands to amplify the high-frequency signals. Both techniques are efficient and hyperparameter-free, while effectively overcoming relevant ViT training artifacts such as attention collapse and patch uniformity. By seamlessly plugging in our techniques to multiple ViT variants, we demonstrate that they consistently help ViTs benefit from deeper architectures, bringing up to 1.1% performance gains "for free" (e.g., with little parameter overhead). We publicly release our codes and pre-trained models at https://github.com/VITA-Group/ViT-Anti-Oversmoothing.
Contextualized Scene Imagination for Generative Commonsense Reasoning
Venue: Conference ICLR 2022
Year: 2022

Humans use natural language to compose common concepts from their environment into plausible, day-to-day scene descriptions. However, such generative commonsense reasoning (GCSR) skills are lacking in state-of-the-art text generation methods. Descriptive sentences about arbitrary concepts generated by neural text generation models (e.g., pre-trained text-to-text Transformers) are often grammatically fluent but may not correspond to human common sense, largely due to their lack of mechanisms to capture concept relations, to identify implicit concepts, and to perform generalizable reasoning about unseen concept compositions. In this paper, we propose an Imagine-and-Verbalize (I&V) method, which learns to imagine a relational scene knowledge graph (SKG) with relations between the input concepts, and leverage the SKG as a constraint when generating a plausible scene description. We collect and harmonize a set of knowledge resources from different domains and modalities, providing a rich auxiliary supervision signal for I&V. The experiments demonstrate the effectiveness of I&V in improving language models on both concept-to-sentence and concept-to-story generation tasks, while enabling the model to learn well from fewer task examples and generate SKGs that make common sense to human annotators.
ToM2C: Target-oriented Multi-agent Communication and Cooperation with Theory of Mind
Venue: Conference ICLR 2022
Year: 2022

Being able to predict the mental states of others is a key factor to effective social interaction. It is also crucial for distributed multi-agent systems, where agents are required to communicate and cooperate. In this paper, we introduce such an important social-cognitive skill, i.e. Theory of Mind (ToM), to build socially intelligent agents who are able to communicate and cooperate effectively to accomplish challenging tasks. With ToM, each agent is capable of inferring the mental states and intentions of others according to its (local) observation. Based on the inferred states, the agents decide "when" and with "whom" to share their intentions. With the information observed, inferred, and received, the agents decide their sub-goals and reach a consensus among the team. In the end, the low-level executors independently take primitive actions to accomplish the sub-goals. We demonstrate the idea in two typical target-oriented multi-agent tasks: cooperative navigation and multi-sensor target coverage. The experiments show that the proposed model not only outperforms the state-of-the-art methods on reward and communication efficiency, but also shows good generalization across different scales of the environment.
Memory Replay with Data Compression for Continual Learning
Venue: Conference ICLR 2022
Year: 2022

Continual learning needs to overcome catastrophic forgetting of the past. Memory replay of representative old training samples has been shown as an effective solution, and achieves the state-of-the-art (SOTA) performance. However, existing work is mainly built on a small memory buffer containing a few original data, which cannot fully characterize the old data distribution. In this work, we propose memory replay with data compression (MRDC) to reduce the storage cost of old training samples and thus increase their amount that can be stored in the memory buffer. Observing that the trade-off between the quality and quantity of compressed data is highly nontrivial for the efficacy of memory replay, we propose a novel method based on determinantal point processes (DPPs) to efficiently determine an appropriate compression quality for currently-arrived training samples. In this way, using a naive data compression algorithm with a properly selected quality can largely boost recent strong baselines by saving more compressed data in a limited storage space. We extensively validate this across several benchmarks of class-incremental learning and in a realistic scenario of object detection for autonomous driving.
Ada-NETS: Face Clustering via Adaptive Neighbour Discovery in the Structure Space
Venue: Conference ICLR 2022
Year: 2022

Face clustering has attracted rising research interest recently to take advantage of massive amounts of face images on the web. State-of-the-art performance has been achieved by Graph Convolutional Networks (GCN) due to their powerful representation capacity. However, existing GCN-based methods build face graphs mainly according to kNN relations in the feature space, which may lead to a lot of noise edges connecting two faces of different classes. The face features will be polluted when messages pass along these noise edges, thus degrading the performance of GCNs. In this paper, a novel algorithm named Ada-NETS is proposed to cluster faces by constructing clean graphs for GCNs. In Ada-NETS, each face is transformed to a new structure space, obtaining robust features by considering face features of the neighbour images. Then, an adaptive neighbour discovery strategy is proposed to determine a proper number of edges connecting to each face image. It significantly reduces the noise edges while maintaining the good ones to build a graph with clean yet rich edges for GCNs to cluster faces. Experiments on multiple public clustering datasets show that Ada-NETS significantly outperforms current state-of-the-art methods, proving its superiority and generalization. Code is available at https://github.com/damo-cv/Ada-NETS.
Learning Fast Samplers for Diffusion Models by Differentiating Through Sample Quality
Venue: Conference ICLR 2022
Year: 2022

Diffusion models have emerged as an expressive family of generative models rivaling GANs in sample quality and autoregressive models in likelihood scores. Standard diffusion models typically require hundreds of forward passes through the model to generate a single high-fidelity sample. We introduce Differentiable Diffusion Sampler Search (DDSS): a method that optimizes fast samplers for any pre-trained diffusion model by differentiating through sample quality scores. We also present Generalized Gaussian Diffusion Models (GGDM), a family of flexible non-Markovian samplers for diffusion models. We show that optimizing the degrees of freedom of GGDM samplers by maximizing sample quality scores via gradient descent leads to improved sample quality. Our optimization procedure backpropagates through the sampling process using the reparametrization trick and gradient rematerialization. DDSS achieves strong results on unconditional image generation across various datasets (e.g., FID scores on LSUN church 128x128 of 11.6 with only 10 inference steps, and 4.82 with 20 steps, compared to 51.1 and 14.9 with strongest DDPM/DDIM baselines). Our method is compatible with any pre-trained diffusion model without fine-tuning or re-training required.
On the Importance of Difficulty Calibration in Membership Inference Attacks
Venue: Conference ICLR 2022
Year: 2022

The vulnerability of machine learning models to membership inference attacks has received much attention in recent years. However, existing attacks mostly remain impractical due to having high false positive rates, where non-member samples are often erroneously predicted as members. This type of error makes the predicted membership signal unreliable, especially since most samples are non-members in real world applications. In this work, we argue that membership inference attacks can benefit drastically from \emph{difficulty calibration}, where an attack's predicted membership score is adjusted to the difficulty of correctly classifying the target sample. We show that difficulty calibration can significantly reduce the false positive rate of a variety of existing attacks without a loss in accuracy.
Finetuned Language Models are Zero-Shot Learners
Venue: Conference ICLR 2022
Year: 2022

This paper explores a simple method for improving the zero-shot learning abilities of language models. We show that instruction tuning -- finetuning language models on a collection of tasks described via instructions -- substantially improves zero-shot performance on unseen tasks. We take a 137B parameter pretrained language model and instruction-tune it on over 60 NLP tasks verbalized via natural language instruction templates. We evaluate this instruction-tuned model, which we call FLAN, on unseen task types. FLAN substantially improves the performance of its unmodified counterpart and surpasses zero-shot 175B GPT-3 on 20 of 25 tasks that we evaluate. FLAN even outperforms few-shot GPT-3 by a large margin on ANLI, RTE, BoolQ, AI2-ARC, OpenbookQA, and StoryCloze. Ablation studies reveal that number of finetuning datasets, model scale, and natural language instructions are key to the success of instruction tuning.
Learning with Noisy Labels Revisited: A Study Using Real-World Human Annotations
Venue: Conference ICLR 2022
Year: 2022

Existing research on learning with noisy labels mainly focuses on synthetic label noise. Synthetic noise, though has clean structures which greatly enabled statistical analyses, often fails to model real-world noise patterns. The recent literature has observed several efforts to offer real-world noisy datasets, yet the existing efforts suffer from two caveats: (1) The lack of ground-truth verification makes it hard to theoretically study the property and treatment of real-world label noise; (2) These efforts are often of large scales, which may result in unfair comparisons of robust methods within reasonable and accessible computation power. To better understand real-world label noise, it is crucial to build controllable and moderate-sized real-world noisy datasets with both ground-truth and noisy labels. This work presents two new benchmark datasets CIFAR-10N, CIFAR-100N, equipping the training datasets of CIFAR-10, CIFAR-100 with human-annotated real-world noisy labels we collected from Amazon Mechanical Turk. We quantitatively and qualitatively show that real-world noisy labels follow an instance-dependent pattern rather than the classically assumed and adopted ones (e.g., class-dependent label noise). We then initiate an effort to benchmarking a subset of the existing solutions using CIFAR-10N and CIFAR-100N. We further proceed to study the memorization of correct and wrong predictions, which further illustrates the difference between human noise and class-dependent synthetic noise. We show indeed the real-world noise patterns impose new and outstanding challenges as compared to synthetic label noise. These observations require us to rethink the treatment of noisy labels, and we hope the availability of these two datasets would facilitate the development and evaluation of future learning with noisy label solutions. Datasets and leaderboards are available at http://noisylabels.com.
Learning Super-Features for Image Retrieval
Venue: Conference ICLR 2022
Year: 2022

Methods that combine local and global features have recently shown excellent performance on multiple challenging deep image retrieval benchmarks, but their use of local features raises at least two issues. First, these local features simply boil down to the localized map activations of a neural network, and hence can be extremely redundant. Second, they are typically trained with a global loss that only acts on top of an aggregation of local features; by contrast, testing is based on local feature matching, which creates a discrepancy between training and testing. In this paper, we propose a novel architecture for deep image retrieval, based solely on mid-level features that we call Super-features. These Super-features are constructed by an iterative attention module and constitute an ordered set in which each element focuses on a localized and discriminant image pattern. For training, they require only image labels. A contrastive loss operates directly at the level of Super-features and focuses on those that match across images. A second complementary loss encourages diversity. Experiments on common landmark retrieval benchmarks validate that Super-features substantially outperform state-of-the-art methods when using the same number of features, and only require a significantly smaller memory footprint to match their performance. Code and models are available at: https://github.com/naver/FIRe.
SphereFace2: Binary Classification is All You Need for Deep Face Recognition
Venue: Conference ICLR 2022
Year: 2022

State-of-the-art deep face recognition methods are mostly trained with a softmax-based multi-class classification framework. Despite being popular and effective, these methods still have a few shortcomings that limit empirical performance. In this paper, we start by identifying the discrepancy between training and evaluation in the existing multi-class classification framework and then discuss the potential limitations caused by the "competitive" nature of softmax normalization. Motivated by these limitations, we propose a novel binary classification training framework, termed SphereFace2. In contrast to existing methods, SphereFace2 circumvents the softmax normalization, as well as the corresponding closed-set assumption. This effectively bridges the gap between training and evaluation, enabling the representations to be improved individually by each binary classification task. Besides designing a specific well-performing loss function, we summarize a few general principles for this "one-vs-all" binary classification framework so that it can outperform current competitive methods. Our experiments on popular benchmarks demonstrate that SphereFace2 can consistently outperform state-of-the-art deep face recognition methods. The code has been made publicly available.
Relating transformers to models and neural representations of the hippocampal formation
Venue: Conference ICLR 2022
Year: 2022

Many deep neural network architectures loosely based on brain networks have recently been shown to replicate neural firing patterns observed in the brain. One of the most exciting and promising novel architectures, the Transformer neural network, was developed without the brain in mind. In this work, we show that transformers, when equipped with recurrent position encodings, replicate the precisely tuned spatial representations of the hippocampal formation; most notably place and grid cells. Furthermore, we show that this result is no surprise since it is closely related to current hippocampal models from neuroscience. We additionally show the transformer version offers dramatic performance gains over the neuroscience version. This work continues to bind computations of artificial and brain networks, offers a novel understanding of the hippocampal-cortical interaction, and suggests how wider cortical areas may perform complex tasks beyond current neuroscience models such as language comprehension.
CoST: Contrastive Learning of Disentangled Seasonal-Trend Representations for Time Series Forecasting
Venue: Conference ICLR 2022
Year: 2022

Deep learning has been actively studied for time series forecasting, and the mainstream paradigm is based on the end-to-end training of neural network architectures, ranging from classical LSTM/RNNs to more recent TCNs and Transformers. Motivated by the recent success of representation learning in computer vision and natural language processing, we argue that a more promising paradigm for time series forecasting, is to first learn disentangled feature representations, followed by a simple regression fine-tuning step -- we justify such a paradigm from a causal perspective. Following this principle, we propose a new time series representation learning framework for time series forecasting named CoST, which applies contrastive learning methods to learn disentangled seasonal-trend representations. CoST comprises both time domain and frequency domain contrastive losses to learn discriminative trend and seasonal representations, respectively. Extensive experiments on real-world datasets show that CoST consistently outperforms the state-of-the-art methods by a considerable margin, achieving a 21.3% improvement in MSE on multivariate benchmarks. It is also robust to various choices of backbone encoders, as well as downstream regressors. Code is available at https://github.com/salesforce/CoST.
Granger causal inference on DAGs identifies genomic loci regulating transcription
Venue: Conference ICLR 2022
Year: 2022

When a dynamical system can be modeled as a sequence of observations, Granger causality is a powerful approach for detecting predictive interactions between its variables. However, traditional Granger causal inference has limited utility in domains where the dynamics need to be represented as directed acyclic graphs (DAGs) rather than as a linear sequence, such as with cell differentiation trajectories. Here, we present GrID-Net, a framework based on graph neural networks with lagged message passing for Granger causal inference on DAG-structured systems. Our motivating application is the analysis of single-cell multimodal data to identify genomic loci that mediate the regulation of specific genes. To our knowledge, GrID-Net is the first single-cell analysis tool that accounts for the temporal lag between a genomic locus becoming accessible and its downstream effect on a target gene's expression. We applied GrID-Net on multimodal single-cell assays that profile chromatin accessibility (ATAC-seq) and gene expression (RNA-seq) in the same cell and show that it dramatically outperforms existing methods for inferring regulatory locus-gene links, achieving up to 71% greater agreement with independent population genetics-based estimates. By extending Granger causality to DAG-structured dynamical systems, our work unlocks new domains for causal analyses and, more specifically, opens a path towards elucidating gene regulatory interactions relevant to cellular differentiation and complex human diseases at unprecedented scale and resolution.
Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery
Venue: Conference ICLR 2022
Year: 2022

We developed Distilled Graph Attention Policy Network (DGAPN), a reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention (sGAT) mechanism that leverages self-attention over both node and edge attributes as well as encoding the spatial structure -- this capability is of considerable interest in synthetic biology and drug discovery. An attentional policy network is introduced to learn the decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with stability. Exploration is driven by the stochasticity of the action space design and the innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while reducing the complexity of paths to chemical synthesis.
COPA: Certifying Robust Policies for Offline Reinforcement Learning against Poisoning Attacks
Venue: Conference ICLR 2022
Year: 2022

As reinforcement learning (RL) has achieved near human-level performance in a variety of tasks, its robustness has raised great attention. While a vast body of research has explored test-time (evasion) attacks in RL and corresponding defenses, its robustness against training-time (poisoning) attacks remains largely unanswered. In this work, we focus on certifying the robustness of offline RL in the presence of poisoning attacks, where a subset of training trajectories could be arbitrarily manipulated. We propose the first certification framework, COPA, to certify the number of poisoning trajectories that can be tolerated regarding different certification criteria. Given the complex structure of RL, we propose two certification criteria: per-state action stability and cumulative reward bound. To further improve the certification, we propose new partition and aggregation protocols to train robust policies. We further prove that some of the proposed certification methods are theoretically tight and some are NP-Complete problems. We leverage COPA to certify three RL environments trained with different algorithms and conclude: (1) The proposed robust aggregation protocols such as temporal aggregation can significantly improve the certifications; (2) Our certification for both per-state action stability and cumulative reward bound are efficient and tight; (3) The certification for different training algorithms and environments are different, implying their intrinsic robustness properties. All experimental results are available at https://copa-leaderboard.github.io.