OpenRaiser/Intern-Atlas huggingface dataset:
Label-invariant Augmentation for Semi-Supervised Graph Classification
Venue: Conference NeurIPS 2022
Year: 2022

Recently, contrastiveness-based augmentation surges a new climax in the computer vision domain, where some operations, including rotation, crop, and flip, combined with dedicated algorithms, dramatically increase the model generalization and robustness. Following this trend, some pioneering attempts employ the similar idea to graph data. Nevertheless, unlike images, it is much more difficult to design reasonable augmentations without changing the nature of graphs. Although exciting, the current graph contrastive learning does not achieve as promising performance as visual contrastive learning. We conjecture the current performance of graph contrastive learning might be limited by the violation of the label-invariant augmentation assumption. In light of this, we propose a label-invariant augmentation for graph-structured data to address this challenge. Different from the node/edge modification and subgraph extraction, we conduct the augmentation in the representation space and generate the augmented samples in the most difficult direction while keeping the label of augmented data the same as the original samples. In the semi-supervised scenario, we demonstrate our proposed method outperforms the classical graph neural network based methods and recent graph contrastive learning on eight benchmark graph-structured data, followed by several in-depth experiments to further explore the label-invariant augmentation in several aspects.
Practical Adversarial Multivalid Conformal Prediction
Venue: Conference NeurIPS 2022
Year: 2022

We give a simple, generic conformal prediction method for sequential prediction that achieves target empirical coverage guarantees against adversarially chosen data. It is computationally lightweight -- comparable to split conformal prediction -- but does not require having a held-out validation set, and so all data can be used for training models from which to derive a conformal score. It gives stronger than marginal coverage guarantees in two ways. First, it gives threshold calibrated prediction sets that have correct empirical coverage even conditional on the threshold used to form the prediction set from the conformal score. Second, the user can specify an arbitrary collection of subsets of the feature space -- possibly intersecting -- and the coverage guarantees also hold conditional on membership in each of these subsets. We call our algorithm MVP, short for MultiValid Prediction. We give both theory and an extensive set of empirical evaluations.
Test-Time Training with Masked Autoencoders
Venue: Conference NeurIPS 2022
Year: 2022

Test-time training adapts to a new test distribution on the fly by optimizing a model for each test input using self-supervision. In this paper, we use masked autoencoders for this one-sample learning problem. Empirically, our simple method improves generalization on many visual benchmarks for distribution shifts. Theoretically, we characterize this improvement in terms of the bias-variance trade-off.
Constraining Gaussian Processes to Systems of Linear Ordinary Differential Equations
Venue: Conference NeurIPS 2022
Year: 2022

Data in many applications follows systems of Ordinary Differential Equations (ODEs). This paper presents a novel algorithmic and symbolic construction for covariance functions of Gaussian Processes (GPs) with realizations strictly following a system of linear homogeneous ODEs with constant coefficients, which we call LODE-GPs. Introducing this strong inductive bias into a GP improves modelling of such data. Using smith normal form algorithms, a symbolic technique, we overcome two current restrictions in the state of the art: (1) the need for certain uniqueness conditions in the set of solutions, typically assumed in classical ODE solvers and their probabilistic counterparts, and (2) the restriction to controllable systems, typically assumed when encoding differential equations in covariance functions. We show the effectiveness of LODE-GPs in a number of experiments, for example learning physically interpretable parameters by maximizing the likelihood.
CLiMB: A Continual Learning Benchmark for Vision-and-Language Tasks
Venue: Conference NeurIPS 2022
Year: 2022

Current state-of-the-art vision-and-language models are evaluated on tasks either individually or in a multi-task setting, overlooking the challenges of continually learning (CL) tasks as they arrive. Existing CL benchmarks have facilitated research on task adaptation and mitigating "catastrophic forgetting", but are limited to vision-only and language-only tasks. We present CLiMB, a benchmark to study the challenge of learning multimodal tasks in a CL setting, and to systematically evaluate how upstream continual learning can rapidly generalize to new multimodal and unimodal tasks. CLiMB includes implementations of several CL algorithms and a modified Vision-Language Transformer (ViLT) model that can be deployed on both multimodal and unimodal tasks. We find that common CL methods can help mitigate forgetting during multimodal task learning, but do not enable cross-task knowledge transfer. We envision that CLiMB will facilitate research on a new class of CL algorithms for this challenging multimodal setting.
Differentially Private Model Compression
Venue: Conference NeurIPS 2022
Year: 2022

Recent papers have shown that large pre-trained language models (LLMs) such as BERT, GPT-2 can be fine-tuned on private data to achieve performance comparable to non-private models for many downstream Natural Language Processing (NLP) tasks while simultaneously guaranteeing differential privacy. The inference cost of these models -- which consist of hundreds of millions of parameters -- however, can be prohibitively large. Hence, often in practice, LLMs are compressed before they are deployed in specific applications. In this paper, we initiate the study of differentially private model compression and propose frameworks for achieving 50% sparsity levels while maintaining nearly full performance. We demonstrate these ideas on standard GLUE benchmarks using BERT models, setting benchmarks for future research on this topic.
Coresets for Vertical Federated Learning: Regularized Linear Regression and $K$-Means Clustering
Venue: Conference NeurIPS 2022
Year: 2022

Vertical federated learning (VFL), where data features are stored in multiple parties distributively, is an important area in machine learning. However, the communication complexity for VFL is typically very high. In this paper, we propose a unified framework by constructing coresets in a distributed fashion for communication-efficient VFL. We study two important learning tasks in the VFL setting: regularized linear regression and $k$-means clustering, and apply our coreset framework to both problems. We theoretically show that using coresets can drastically alleviate the communication complexity, while nearly maintain the solution quality. Numerical experiments are conducted to corroborate our theoretical findings.
Class-Aware Adversarial Transformers for Medical Image Segmentation
Venue: Conference NeurIPS 2022
Year: 2022

Transformers have made remarkable progress towards modeling long-range dependencies within the medical image analysis domain. However, current transformer-based models suffer from several disadvantages: (1) existing methods fail to capture the important features of the images due to the naive tokenization scheme; (2) the models suffer from information loss because they only consider single-scale feature representations; and (3) the segmentation label maps generated by the models are not accurate enough without considering rich semantic contexts and anatomical textures. In this work, we present CASTformer, a novel type of adversarial transformers, for 2D medical image segmentation. First, we take advantage of the pyramid structure to construct multi-scale representations and handle multi-scale variations. We then design a novel class-aware transformer module to better learn the discriminative regions of objects with semantic structures. Lastly, we utilize an adversarial training strategy that boosts segmentation accuracy and correspondingly allows a transformer-based discriminator to capture high-level semantically correlated contents and low-level anatomical features. Our experiments demonstrate that CASTformer dramatically outperforms previous state-of-the-art transformer-based approaches on three benchmarks, obtaining 2.54%-5.88% absolute improvements in Dice over previous models. Further qualitative experiments provide a more detailed picture of the model's inner workings, shed light on the challenges in improved transparency, and demonstrate that transfer learning can greatly improve performance and reduce the size of medical image datasets in training, making CASTformer a strong starting point for downstream medical image analysis tasks.
Unsupervised Visual Representation Learning via Mutual Information Regularized Assignment
Venue: Conference NeurIPS 2022
Year: 2022

This paper proposes Mutual Information Regularized Assignment (MIRA), a pseudo-labeling algorithm for unsupervised representation learning inspired by information maximization. We formulate online pseudo-labeling as an optimization problem to find pseudo-labels that maximize the mutual information between the label and data while being close to a given model probability. We derive a fixed-point iteration method and prove its convergence to the optimal solution. In contrast to baselines, MIRA combined with pseudo-label prediction enables a simple yet effective clustering-based representation learning without incorporating extra training techniques or artificial constraints such as sampling strategy, equipartition constraints, etc. With relatively small training epochs, representation learned by MIRA achieves state-of-the-art performance on various downstream tasks, including the linear/k-NN evaluation and transfer learning. Especially, with only 400 epochs, our method applied to ImageNet dataset with ResNet-50 architecture achieves 75.6% linear evaluation accuracy.
A Few Expert Queries Suffices for Sample-Efficient RL with Resets and Linear Value Approximation
Venue: Conference NeurIPS 2022
Year: 2022

The current paper studies sample-efficient Reinforcement Learning (RL) in settings where only the optimal value function is assumed to be linearly-realizable. It has recently been understood that, even under this seemingly strong assumption and access to a generative model, worst-case sample complexities can be prohibitively (i.e., exponentially) large. We investigate the setting where the learner additionally has access to interactive demonstrations from an expert policy, and we present a statistically and computationally efficient algorithm (Delphi) for blending exploration with expert queries. In particular, Delphi requires $\tilde{\mathcal{O}}(d)$ expert queries and a $\texttt{poly}(d,H,|\mathcal{A}|,1/\varepsilon)$ amount of exploratory samples to provably recover an $\varepsilon$-suboptimal policy. Compared to pure RL approaches, this corresponds to an exponential improvement in sample complexity with surprisingly-little expert input. Compared to prior imitation learning (IL) approaches, our required number of expert demonstrations is independent of $H$ and logarithmic in $1/\varepsilon$, whereas all prior work required at least linear factors of both in addition to the same dependence on $d$. Towards establishing the minimal amount of expert queries needed, we show that, in the same setting, any learner whose exploration budget is polynomially-bounded (in terms of $d,H,$ and $|\mathcal{A}|$) will require at least $\tildeΩ(\sqrt{d})$ oracle calls to recover a policy competing with the expert's value function. Under the weaker assumption that the expert's policy is linear, we show that the lower bound increases to $\tildeΩ(d)$.
Subsidiary Prototype Alignment for Universal Domain Adaptation
Venue: Conference NeurIPS 2022
Year: 2022

Universal Domain Adaptation (UniDA) deals with the problem of knowledge transfer between two datasets with domain-shift as well as category-shift. The goal is to categorize unlabeled target samples, either into one of the "known" categories or into a single "unknown" category. A major problem in UniDA is negative transfer, i.e. misalignment of "known" and "unknown" classes. To this end, we first uncover an intriguing tradeoff between negative-transfer-risk and domain-invariance exhibited at different layers of a deep network. It turns out we can strike a balance between these two metrics at a mid-level layer. Towards designing an effective framework based on this insight, we draw motivation from Bag-of-visual-Words (BoW). Word-prototypes in a BoW-like representation of a mid-level layer would represent lower-level visual primitives that are likely to be unaffected by the category-shift in the high-level features. We develop modifications that encourage learning of word-prototypes followed by word-histogram based classification. Following this, subsidiary prototype-space alignment (SPA) can be seen as a closed-set alignment problem, thereby avoiding negative transfer. We realize this with a novel word-histogram-related pretext task to enable closed-set SPA, operating in conjunction with goal task UniDA. We demonstrate the efficacy of our approach on top of existing UniDA techniques, yielding state-of-the-art performance across three standard UniDA and Open-Set DA object recognition benchmarks.
Manifold Interpolating Optimal-Transport Flows for Trajectory Inference
Venue: Conference NeurIPS 2022
Year: 2022

We present a method called Manifold Interpolating Optimal-Transport Flow (MIOFlow) that learns stochastic, continuous population dynamics from static snapshot samples taken at sporadic timepoints. MIOFlow combines dynamic models, manifold learning, and optimal transport by training neural ordinary differential equations (Neural ODE) to interpolate between static population snapshots as penalized by optimal transport with manifold ground distance. Further, we ensure that the flow follows the geometry by operating in the latent space of an autoencoder that we call a geodesic autoencoder (GAE). In GAE the latent space distance between points is regularized to match a novel multiscale geodesic distance on the data manifold that we define. We show that this method is superior to normalizing flows, Schrödinger bridges and other generative models that are designed to flow from noise to data in terms of interpolating between populations. Theoretically, we link these trajectories with dynamic optimal transport. We evaluate our method on simulated data with bifurcations and merges, as well as scRNA-seq data from embryoid body differentiation, and acute myeloid leukemia treatment.
Logical Activation Functions: Logit-space equivalents of Probabilistic Boolean Operators
Venue: Conference NeurIPS 2022
Year: 2022

The choice of activation functions and their motivation is a long-standing issue within the neural network community. Neuronal representations within artificial neural networks are commonly understood as logits, representing the log-odds score of presence of features within the stimulus. We derive logit-space operators equivalent to probabilistic Boolean logic-gates AND, OR, and XNOR for independent probabilities. Such theories are important to formalize more complex dendritic operations in real neurons, and these operations can be used as activation functions within a neural network, introducing probabilistic Boolean-logic as the core operation of the neural network. Since these functions involve taking multiple exponents and logarithms, they are computationally expensive and not well suited to be directly used within neural networks. Consequently, we construct efficient approximations named $\text{AND}_\text{AIL}$ (the AND operator Approximate for Independent Logits), $\text{OR}_\text{AIL}$, and $\text{XNOR}_\text{AIL}$, which utilize only comparison and addition operations, have well-behaved gradients, and can be deployed as activation functions in neural networks. Like MaxOut, $\text{AND}_\text{AIL}$ and $\text{OR}_\text{AIL}$ are generalizations of ReLU to two-dimensions. While our primary aim is to formalize dendritic computations within a logit-space probabilistic-Boolean framework, we deploy these new activation functions, both in isolation and in conjunction to demonstrate their effectiveness on a variety of tasks including image classification, transfer learning, abstract reasoning, and compositional zero-shot learning.
An Investigation into Whitening Loss for Self-supervised Learning
Venue: Conference NeurIPS 2022
Year: 2022

A desirable objective in self-supervised learning (SSL) is to avoid feature collapse. Whitening loss guarantees collapse avoidance by minimizing the distance between embeddings of positive pairs under the conditioning that the embeddings from different views are whitened. In this paper, we propose a framework with an informative indicator to analyze whitening loss, which provides a clue to demystify several interesting phenomena as well as a pivoting point connecting to other SSL methods. We reveal that batch whitening (BW) based methods do not impose whitening constraints on the embedding, but they only require the embedding to be full-rank. This full-rank constraint is also sufficient to avoid dimensional collapse. Based on our analysis, we propose channel whitening with random group partition (CW-RGP), which exploits the advantages of BW-based methods in preventing collapse and avoids their disadvantages requiring large batch size. Experimental results on ImageNet classification and COCO object detection reveal that the proposed CW-RGP possesses a promising potential for learning good representations. The code is available at https://github.com/winci-ai/CW-RGP.
A Benchmark for Compositional Visual Reasoning
Venue: Conference NeurIPS 2022
Year: 2022

A fundamental component of human vision is our ability to parse complex visual scenes and judge the relations between their constituent objects. AI benchmarks for visual reasoning have driven rapid progress in recent years with state-of-the-art systems now reaching human accuracy on some of these benchmarks. Yet, a major gap remains in terms of the sample efficiency with which humans and AI systems learn new visual reasoning tasks. Humans' remarkable efficiency at learning has been at least partially attributed to their ability to harness compositionality -- such that they can efficiently take advantage of previously gained knowledge when learning new tasks. Here, we introduce a novel visual reasoning benchmark, Compositional Visual Relations (CVR), to drive progress towards the development of more data-efficient learning algorithms. We take inspiration from fluidic intelligence and non-verbal reasoning tests and describe a novel method for creating compositions of abstract rules and associated image datasets at scale. Our proposed benchmark includes measures of sample efficiency, generalization and transfer across task rules, as well as the ability to leverage compositionality. We systematically evaluate modern neural architectures and find that, surprisingly, convolutional architectures surpass transformer-based architectures across all performance measures in most data regimes. However, all computational models are a lot less data efficient compared to humans even after learning informative visual representations using self-supervision. Overall, we hope that our challenge will spur interest in the development of neural architectures that can learn to harness compositionality toward more efficient learning.
Learning Articulated Rigid Body Dynamics with Lagrangian Graph Neural Network
Venue: Conference NeurIPS 2022
Year: 2022

Lagrangian and Hamiltonian neural networks (LNNs and HNNs, respectively) encode strong inductive biases that allow them to outperform other models of physical systems significantly. However, these models have, thus far, mostly been limited to simple systems such as pendulums and springs or a single rigid body such as a gyroscope or a rigid rotor. Here, we present a Lagrangian graph neural network (LGNN) that can learn the dynamics of articulated rigid bodies by exploiting their topology. We demonstrate the performance of LGNN by learning the dynamics of ropes, chains, and trusses with the bars modeled as rigid bodies. LGNN also exhibits generalizability -- LGNN trained on chains with a few segments exhibits generalizability to simulate a chain with large number of links and arbitrary link length. We also show that the LGNN can simulate unseen hybrid systems including bars and chains, on which they have not been trained on. Specifically, we show that the LGNN can be used to model the dynamics of complex real-world structures such as the stability of tensegrity structures. Finally, we discuss the non-diagonal nature of the mass matrix and its ability to generalize in complex systems.
Batch Bayesian optimisation via density-ratio estimation with guarantees
Venue: Conference NeurIPS 2022
Year: 2022

Bayesian optimisation (BO) algorithms have shown remarkable success in applications involving expensive black-box functions. Traditionally BO has been set as a sequential decision-making process which estimates the utility of query points via an acquisition function and a prior over functions, such as a Gaussian process. Recently, however, a reformulation of BO via density-ratio estimation (BORE) allowed reinterpreting the acquisition function as a probabilistic binary classifier, removing the need for an explicit prior over functions and increasing scalability. In this paper, we present a theoretical analysis of BORE's regret and an extension of the algorithm with improved uncertainty estimates. We also show that BORE can be naturally extended to a batch optimisation setting by recasting the problem as approximate Bayesian inference. The resulting algorithms come equipped with theoretical performance guarantees and are assessed against other batch and sequential BO baselines in a series of experiments.
Amplifying Membership Exposure via Data Poisoning
Venue: Conference NeurIPS 2022
Year: 2022

As in-the-wild data are increasingly involved in the training stage, machine learning applications become more susceptible to data poisoning attacks. Such attacks typically lead to test-time accuracy degradation or controlled misprediction. In this paper, we investigate the third type of exploitation of data poisoning - increasing the risks of privacy leakage of benign training samples. To this end, we demonstrate a set of data poisoning attacks to amplify the membership exposure of the targeted class. We first propose a generic dirty-label attack for supervised classification algorithms. We then propose an optimization-based clean-label attack in the transfer learning scenario, whereby the poisoning samples are correctly labeled and look "natural" to evade human moderation. We extensively evaluate our attacks on computer vision benchmarks. Our results show that the proposed attacks can substantially increase the membership inference precision with minimum overall test-time model performance degradation. To mitigate the potential negative impacts of our attacks, we also investigate feasible countermeasures.