ICLR 2023 论文列表

Protein representation learning has primarily benefited from the remarkable development of language models (LMs). Accordingly, pre-trained protein models also suffer from a problem in LMs: a lack of factual knowledge. The recent solution models the relationships between protein and associated knowledge terms as the knowledge encoding objective. However, it fails to explore the relationships at a more granular level, i.e., the token level. To mitigate this, we propose Knowledge-exploited Auto-encoder for Protein (KeAP), which performs token-level knowledge graph exploration for protein representation learning. In practice, non-masked amino acids iteratively query the associated knowledge tokens to extract and integrate helpful information for restoring masked amino acids via attention. We show that KeAP can consistently outperform the previous counterpart on 9 representative downstream applications, sometimes surpassing it by large margins. These results suggest that KeAP provides an alternative yet effective way to perform knowledge enhanced protein representation learning.

A soft tree is an actively studied variant of a decision tree that updates splitting rules using the gradient method. Although soft trees can take various architectures, their impact is not theoretically well known. In this paper, we formulate and analyze the Neural Tangent Kernel (NTK) induced by soft tree ensembles for arbitrary tree architectures. This kernel leads to the remarkable finding that only the number of leaves at each depth is relevant for the tree architecture in ensemble learning with an infinite number of trees. In other words, if the number of leaves at each depth is fixed, the training behavior in function space and the generalization performance are exactly the same across different tree architectures, even if they are not isomorphic. We also show that the NTK of asymmetric trees like decision lists does not degenerate when they get infinitely deep. This is in contrast to the perfect binary trees, whose NTK is known to degenerate and leads to worse generalization performance for deeper trees.

We prove that the optimistic-follow-the-regularized-leader (OFTRL) algorithm, together with smooth value updates, finds an $O(T^{−1})$ approximate Nash equilibrium in $T$ iterations for two-player zero-sum Markov games with full information. This improves the $\tilde{O}(T^{−5/6})$ convergence rate recently shown by Zhang et al (2022). The refined analysis hinges on two essential ingredients. First, the sum of the regrets of the two players, though not necessarily non-negative as in normal-form games, is approximately non-negative in Markov games. This property allows us to bound the second-order path lengths of the learning dynamics. Second, we prove a tighter algebraic inequality regarding the weights deployed by OFTRL that shaves an extra $\log T$ factor. This crucial improvement enables the inductive analysis that leads to the final $O(T^{−1})$ rate.

In this paper, we propose Block and Subword-Scaling Floating-Point (BSFP), a non-uniform quantization scheme for the skewed and non-uniform distribution of weight vectors in neural networks. By quantizing each weight vector as the superposition of multiple subword vectors (in two's complement) with scaling factors (in Low-bit Floating-Point, LBFP), BSFP can effectively fit the distribution of weight vectors while maintaining high computation efficiency. Furthermore, we present a grid search-based MSE-optimal quantization flow and a scaled serial processing engine to complete the quantization pipeline and the infrastructure. The experimental results on the ImageNet classification task show that our proposed method outperforms state-of-the-art Microsoft Floating Point (MSFP) by up to 20.56% top-1 accuracy at the same weight precision and reduces up to 10.3% model size. Furthermore, BSFP outperforms MSFP by up to 2.0$\times$ computing throughput and up to 5.3$\times$ energy efficiency under the same silicon area budget.

Despite the success of Transformers in various applications from text, vision, and speech domains, they are yet to become standard architectures for mobile and edge device applications due to their heavy memory and computational requirements. While there exist many different approaches to reduce the complexities of the Transformers, such as the pruning of the weights/attentions/tokens, quantization, and distillation, we focus on token pruning, which reduces not only the complexity of the attention operations, but also the linear layers, which have non-negligible computational costs. However, previous token pruning approaches often remove tokens during the feed-forward stage without consideration of their impact on later layers' attentions, which has a potential risk of dropping out important tokens for the given task. To tackle this issue, we propose an attention back-tracking method that tracks the importance of each attention in a Transformer architecture from the outputs to the inputs, to preserve the tokens that have a large impact on the final predictions. We experimentally validate the effectiveness of the method on both NLP and CV benchmarks, using Transformer architectures for both domains, and the results show that the proposed attention back-tracking allows the model to better retain the full models' performance even at high sparsity rates, significantly outperforming all baselines. Qualitative analysis of the examples further shows that our method does preserve semantically meaningful tokens.

We introduce Discrete Predictor-Corrector diffusion models (DPC), extending predictor-corrector samplers in Gaussian diffusion models to the discrete case. Predictor-corrector samplers are a class of samplers for diffusion models, which improve on ancestral samplers by correcting the sampling distribution of intermediate diffusion states using MCMC methods. In DPC, the Langevin corrector, which does not have a direct counterpart in discrete space, is replaced with a discrete MCMC transition defined by a learned corrector kernel. The corrector kernel is trained to make the correction steps achieve asymptotic convergence, in distribution, to the correct marginal of the intermediate diffusion states. Equipped with DPC, we revisit recent transformer-based non-autoregressive generative models through the lens of discrete diffusion, and find that DPC can alleviate the compounding decoding error due to the parallel sampling of visual tokens. Our experiments show that DPC improves upon existing discrete latent space models for class-conditional image generation on ImageNet, and outperforms continuous diffusion models and GANs, according to standard metrics and user preference studies.

In this paper, we study a novel inference paradigm, termed as schema inference, that learns to deductively infer the explainable predictions by rebuilding the prior deep neural network (DNN) forwarding scheme, guided by the prevalent philosophical cognitive concept of schema. We strive to reformulate the conventional model inference pipeline into a graph matching policy that associates the extracted visual concepts of an image with the pre-computed scene impression, by analogy with human reasoning mechanism via impression matching. To this end, we devise an elaborated architecture, termed as SchemaNet, as a dedicated instantiation of the proposed schema inference concept, that models both the visual semantics of input instances and the learned abstract imaginations of target categories as topological relational graphs. Meanwhile, to capture and leverage the compositional contributions of visual semantics in a global view, we also introduce a universal Feat2Graph scheme in SchemaNet to establish the relational graphs that contain abundant interaction information. Both the theoretical analysis and the experimental results on several benchmarks demonstrate that the proposed schema inference achieves encouraging performance and meanwhile yields a clear picture of the deductive process leading to the predictions. Our code is available at https://github.com/zhfeing/SchemaNet-PyTorch.

Data-free model stealing aims to replicate a target model without direct access to either the training data or the target model. To accomplish this, existing methods use a generator to produce samples in order to train a student model to match the target model outputs. To this end, the two main challenges are estimating gradients of the target model without access to its parameters, and generating a diverse set of training samples that thoroughly explores the input space. We propose a Dual Student method where two students are symmetrically trained in order to provide the generator a criterion to generate samples that the two students disagree on. On one hand, disagreement on a sample implies at least one student has classified the sample incorrectly when compared to the target model. This incentive towards disagreement implicitly encourages the generator to explore more diverse regions of the input space. On the other hand, our method utilizes gradients of student models to indirectly estimate gradients of the target model. We show that this novel training objective for the generator network is equivalent to optimizing a lower bound on the generator's loss if we had access to the target model gradients. In other words, our method alters the standard data-free model stealing paradigm by substituting the target model with a separate student model, thereby creating a lower bound which can be directly optimized without additional target model queries or separate synthetic datasets. We show that our new optimization framework provides more accurate gradient estimation of the target model and better accuracies on benchmark classification datasets. Additionally, our approach balances improved query efficiency with training computation cost. Finally, we demonstrate that our method serves as a better proxy model for transfer-based adversarial attacks than existing data-free model stealing methods.

In recent years, contrastive learning achieves impressive results on self-supervised visual representation learning, but there still lacks a rigorous understanding of its learning dynamics. In this paper, we show that if we cast a contrastive objective equivalently into the feature space, then its learning dynamics admits an interpretable form. Specifically, we show that its gradient descent corresponds to a specific message passing scheme on the corresponding augmentation graph. Based on this perspective, we theoretically characterize how contrastive learning gradually learns discriminative features with the alignment update and the uniformity update. Meanwhile, this perspective also establishes an intriguing connection between contrastive learning and Message Passing Graph Neural Networks (MP-GNNs). This connection not only provides a unified understanding of many techniques independently developed in each community, but also enables us to borrow techniques from MP-GNNs to design new contrastive learning variants, such as graph attention, graph rewiring, jumpy knowledge techniques, etc. We believe that our message passing perspective not only provides a new theoretical understanding of contrastive learning dynamics, but also bridges the two seemingly independent areas together, which could inspire more interleaving studies to benefit from each other. The code is available at https://github.com/PKU-ML/Message-Passing-Contrastive-Learning.

We show that participating in federated learning can be detrimental to group fairness. In fact, the bias of a few parties against under-represented groups (identified by sensitive attributes such as gender or race) can propagate through the network to all the parties in the network. We analyze and explain bias propagation in federated learning on naturally partitioned real-world datasets. Our analysis reveals that biased parties unintentionally yet stealthily encode their bias in a small number of model parameters, and throughout the training, they steadily increase the dependence of the global model on sensitive attributes. What is important to highlight is that the experienced bias in federated learning is higher than what parties would otherwise encounter in centralized training with a model trained on the union of all their data. This indicates that the bias is due to the algorithm. Our work calls for auditing group fairness in federated learning and designing learning algorithms that are robust to bias propagation.

$$ \newcommand{\rvar}[1]{\mathrm {#1}} \newcommand{\rvec}[1]{\boldsymbol{\mathrm{#1}}} $$ Quantile regression (QR) is a powerful tool for estimating one or more conditional quantiles of a target variable $\rvar{Y}$ given explanatory features $\rvec{X}$. A limitation of QR is that it is only defined for scalar target variables, due to the formulation of its objective function, and since the notion of quantiles has no standard definition for multivariate distributions. Recently, vector quantile regression (VQR) was proposed as an extension of QR for vector-valued target variables, thanks to a meaningful generalization of the notion of quantiles to multivariate distributions via optimal transport. Despite its elegance, VQR is arguably not applicable in practice due to several limitations: (i) it assumes a linear model for the quantiles of the target $\rvec{Y}$ given the features $\rvec{X}$; (ii) its exact formulation is intractable even for modestly-sized problems in terms of target dimensions, number of regressed quantile levels, or number of features, and its relaxed dual formulation may violate the monotonicity of the estimated quantiles; (iii) no fast or scalable solvers for VQR currently exist. In this work we fully address these limitations, namely: (i) We extend VQR to the non-linear case, showing substantial improvement over linear VQR; (ii) We propose {vector monotone rearrangement}, a method which ensures the quantile functions estimated by VQR are monotone functions; (iii) We provide fast, GPU-accelerated solvers for linear and nonlinear VQR which maintain a fixed memory footprint, and demonstrate that they scale to millions of samples and thousands of quantile levels; (iv) We release an optimized python package of our solvers as to widespread the use of VQR in real-world applications.

Denoising diffusion models have spurred significant gains in density modeling and image generation, precipitating an industrial revolution in text-guided AI art generation. We introduce a new mathematical foundation for diffusion models inspired by classic results in information theory that connect Information with Minimum Mean Square Error regression, the so-called I-MMSE relations. We generalize the I-MMSE relations to \emph{exactly} relate the data distribution to an optimal denoising regression problem, leading to an elegant refinement of existing diffusion bounds. This new insight leads to several improvements for probability distribution estimation, including a theoretical justification for diffusion model ensembling. Remarkably, our framework shows how continuous and discrete probabilities can be learned with the same regression objective, avoiding domain-specific generative models used in variational methods.

Studies on benign overfitting provide insights for the success of overparameterized deep learning models. In this work, we examine whether overfitting is truly benign in real-world classification tasks. We start with the observation that a ResNet model overfits benignly on Cifar10 but not benignly on ImageNet. To understand why benign overfitting fails in the ImageNet experiment, we theoretically analyze benign overfitting under a more restrictive setup where the number of parameters is not significantly larger than the number of data points. Under this mild overparameterization setup, our analysis identifies a phase change: unlike in the previous heavy overparameterization settings, benign overfitting can now fail in the presence of label noise. Our analysis explains our empirical observations, and is validated by a set of control experiments with ResNets. Our work highlights the importance of understanding implicit bias in underfitting regimes as a future direction.

Index structure is a fundamental component in database and facilitates broad data retrieval applications. Recent learned index methods show superior performance by learning hidden yet useful data distribution with the help of machine learning, and provide a guarantee that the prediction error is no more than a pre-defined $\epsilon$. However, existing learned index methods adopt a fixed $\epsilon$ for all the learned segments, neglecting the diverse characteristics of different data localities. In this paper, we propose a mathematically-grounded learned index framework with dynamic $\epsilon$, which is efficient and pluggable to existing learned index methods. We theoretically analyze prediction error bounds that link $\epsilon$ with data characteristics for an illustrative learned index method. Under the guidance of the derived bounds, we learn how to vary $\epsilon$ and improve the index performance with a better space-time trade-off. Experiments with real-world datasets and several state-of-the-art methods demonstrate the efficiency, effectiveness and usability of the proposed framework.

Inspired by the success of self-supervised autoregressive representation learning in natural language (GPT and its variants), and advances in recent visual architecture design with Vision Transformers (ViTs), in this paper, we explore the effects various design choices have on the success of applying such training strategies for visual feature learning. Specifically, we introduce a novel strategy that we call Random Segments with Autoregressive Coding (RandSAC). In RandSAC, we group patch representations (image tokens) into hierarchically arranged segments; within each segment, tokens are predicted in parallel, similar to BERT, while across segment predictions are sequential, similar to GPT. We illustrate that randomized serialization of the segments significantly improves the performance and results in distribution over spatially-long (across-segments) and -short (within-segment) predictions which are effective for feature learning. We illustrate the pertinence of these design choices and explore alternatives on a number of datasets (e.g., CIFAR10, ImageNet). While our pre-training strategy works with vanilla Transformer, we also propose a conceptually simple, but highly effective, addition to the decoder that allows learnable skip-connections to encoder feature layers, which further improves the performance.

Large pre-trained language models have helped to achieve state of the art on a variety of NLP tasks, nevertheless, they still suffer from forgetting when incrementally learning a series of sequential tasks. To alleviate this problem, recent works propose several models enhanced by sparse experience replay and local adaption, which yield satisfactory performance. However, in this paper we find that pre-trained language models like BERT have a potential ability to learn sequentially, even without any sparse memory replay. To verify the ability of BERT to maintain old knowledge, we adopt and re-finetune single-layer probe networks with the parameters of BERT fixed. We investigate the models on two typical kinds of NLP tasks, text classification and extractive question answering. And our experiments reveal that BERT can actually generate high quality representations for previous tasks in a long term, under extremely sparse replay or even no replay. We further introduce a series of methods to interpret the mechanism of forgetting and how memory rehearsal plays a significant role in task incremental learning, which bridges the gap between our new discovery and previous studies about catastrophic forgetting. Additionally, we provide both quantified and visualized results demonstrating that the representation space of BERT is always topologically organised, which guarantees its performance.

This work introduces DiGress, a discrete denoising diffusion model for generating graphs with categorical node and edge attributes. Our model utilizes a discrete diffusion process that progressively edits graphs with noise, through the process of adding or removing edges and changing the categories. A graph transformer network is trained to revert this process, simplifying the problem of distribution learning over graphs into a sequence of node and edge classification tasks. We further improve sample quality by introducing a Markovian noise model that preserves the marginal distribution of node and edge types during diffusion, and by incorporating auxiliary graph-theoretic features. A procedure for conditioning the generation on graph-level features is also proposed. DiGress achieves state-of-the-art performance on molecular and non-molecular datasets, with up to 3x validity improvement on a planar graph dataset. It is also the first model to scale to the large GuacaMol dataset containing 1.3M drug-like molecules without the use of molecule-specific representations.

Contrastive learning is a cornerstone underlying recent progress in multi-view and multimodal learning, e.g., in representation learning with image/caption pairs. While its effectiveness is not yet fully understood, a line of recent work reveals that contrastive learning can invert the data generating process and recover ground truth latent factors shared between views. In this work, we present new identifiability results for multimodal contrastive learning, showing that it is possible to recover shared factors in a more general setup than the multi-view setting studied previously. Specifically, we distinguish between the multi-view setting with one generative mechanism (e.g., multiple cameras of the same type) and the multimodal setting that is characterized by distinct mechanisms (e.g., cameras and microphones). Our work generalizes previous identifiability results by redefining the generative process in terms of distinct mechanisms with modality-specific latent variables. We prove that contrastive learning can block-identify latent factors shared between modalities, even when there are nontrivial dependencies between factors. We empirically verify our identifiability results with numerical simulations and corroborate our findings on a complex multimodal dataset of image/text pairs. Zooming out, our work provides a theoretical basis for multimodal representation learning and explains in which settings multimodal contrastive learning can be effective in practice.

Reinforcement Learning (RL) methods are typically applied directly in environments to learn policies. In some complex environments with continuous state-action spaces, sparse rewards, and/or long temporal horizons, learning a good policy in the original environments can be difficult. Focusing on the offline RL setting, we aim to build a simple and discrete world model that abstracts the original environment. RL methods are applied to our world model instead of the environment data for simplified policy learning. Our world model, dubbed Value Memory Graph (VMG), is designed as a directed-graph-based Markov decision process (MDP) of which vertices and directed edges represent graph states and graph actions, separately. As state-action spaces of VMG are finite and relatively small compared to the original environment, we can directly apply the value iteration algorithm on VMG to estimate graph state values and figure out the best graph actions. VMG is trained from and built on the offline RL dataset. Together with an action translator that converts the abstract graph actions in VMG to real actions in the original environment, VMG controls agents to maximize episode returns. Our experiments on the D4RL benchmark show that VMG can outperform state-of-the-art offline RL methods in several tasks, especially when environments have sparse rewards and long temporal horizons. Code is available at https://github.com/TsuTikgiau/ValueMemoryGraph