ICML 2021 论文列表

Active search is a learning paradigm where we seek to identify as many members of a rare, valuable class as possible given a labeling budget. Previous work on active search has assumed access to a faithful (and expensive) oracle reporting experimental results. However, some settings offer access to cheaper surrogates such as computational simulation that may aid in the search. We propose a model of multifidelity active search, as well as a novel, computationally efficient policy for this setting that is motivated by state-of-the-art classical policies. Our policy is nonmyopic and budget aware, allowing for a dynamic tradeoff between exploration and exploitation. We evaluate the performance of our solution on real-world datasets and demonstrate significantly better performance than natural benchmarks.

Nondeterminism in neural network optimization produces uncertainty in performance, making small improvements difficult to discern from run-to-run variability. While uncertainty can be reduced by training multiple model copies, doing so is time-consuming, costly, and harms reproducibility. In this work, we establish an experimental protocol for understanding the effect of optimization nondeterminism on model diversity, allowing us to isolate the effects of a variety of sources of nondeterminism. Surprisingly, we find that all sources of nondeterminism have similar effects on measures of model diversity. To explain this intriguing fact, we identify the instability of model training, taken as an end-to-end procedure, as the key determinant. We show that even one-bit changes in initial parameters result in models converging to vastly different values. Last, we propose two approaches for reducing the effects of instability on run-to-run variability.

Density ratio estimation (DRE) is at the core of various machine learning tasks such as anomaly detection and domain adaptation. In the DRE literature, existing studies have extensively studied methods based on Bregman divergence (BD) minimization. However, when we apply the BD minimization with highly flexible models, such as deep neural networks, it tends to suffer from what we call train-loss hacking, which is a source of over-fitting caused by a typical characteristic of empirical BD estimators. In this paper, to mitigate train-loss hacking, we propose non-negative correction for empirical BD estimators. Theoretically, we confirm the soundness of the proposed method through a generalization error bound. In our experiments, the proposed methods show favorable performances in inlier-based outlier detection.

We tackle the problem of online optimization with a general, possibly unbounded, loss function. It is well known that when the loss is bounded, the exponentially weighted aggregation strategy (EWA) leads to a regret in $\sqrt{T}$ after $T$ steps. In this paper, we study a generalized aggregation strategy, where the weights no longer depend exponentially on the losses. Our strategy is based on Follow The Regularized Leader (FTRL): we minimize the expected losses plus a regularizer, that is here a $\phi$-divergence. When the regularizer is the Kullback-Leibler divergence, we obtain EWA as a special case. Using alternative divergences enables unbounded losses, at the cost of a worst regret bound in some cases.

Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate molecules. Such autoregressive methods, however, not only require a pre-defined order for the incremental construction but preclude the use of parallel decoding for efficient computation. To address these issues, we devise a non-autoregressive learning paradigm that predicts reaction in one shot. Leveraging the fact that chemical reactions can be described as a redistribution of electrons in molecules, we formulate a reaction as an arbitrary electron flow and predict it with a novel multi-pointer decoding network. Experiments on the USPTO-MIT dataset show that our approach has established a new state-of-the-art top-1 accuracy and achieves at least 27 times inference speedup over the state-of-the-art methods. Also, our predictions are easier for chemists to interpret owing to predicting the electron flows.

In the vanishing learning rate regime, stochastic gradient descent (SGD) is now relatively well understood. In this work, we propose to study the basic properties of SGD and its variants in the non-vanishing learning rate regime. The focus is on deriving exactly solvable results and discussing their implications. The main contributions of this work are to derive the stationary distribution for discrete-time SGD in a quadratic loss function with and without momentum; in particular, one implication of our result is that the fluctuation caused by discrete-time dynamics takes a distorted shape and is dramatically larger than a continuous-time theory could predict. Examples of applications of the proposed theory considered in this work include the approximation error of variants of SGD, the effect of minibatch noise, the optimal Bayesian inference, the escape rate from a sharp minimum, and the stationary covariance of a few second-order methods including damped Newton’s method, natural gradient descent, and Adam.

Inhomogeneous Poisson point processes are widely used models of event occurrences. We address \emph{adaptive sensing of Poisson Point processes}, namely, maximizing the number of captured events subject to sensing costs. We encode prior assumptions on the rate function by modeling it as a member of a known \emph{reproducing kernel Hilbert space} (RKHS). By partitioning the domain into separate small regions, and using heteroscedastic linear regression, we propose a tractable estimator of Poisson process rates for two feedback models: \emph{count-record}, where exact locations of events are observed, and \emph{histogram} feedback, where only counts of events are observed. We derive provably accurate anytime confidence estimates for our estimators for sequentially acquired Poisson count data. Using these, we formulate algorithms based on optimism that provably incur sublinear count-regret. We demonstrate the practicality of the method on problems from crime modeling, revenue maximization as well as environmental monitoring.

We propose a distributed cubic regularization of the Newton method for solving (constrained) empirical risk minimization problems over a network of agents, modeled as undirected graph. The algorithm employs an inexact, preconditioned Newton step at each agent’s side: the gradient of the centralized loss is iteratively estimated via a gradient-tracking consensus mechanism and the Hessian is subsampled over the local data sets. No Hessian matrices are exchanged over the network. We derive global complexity bounds for convex and strongly convex losses. Our analysis reveals an interesting interplay between sample and iteration/communication complexity: statistically accurate solutions are achievable in roughly the same number of iterations of the centralized cubic Newton, with a communication cost per iteration of the order of $\widetilde{\mathcal{O}}\big(1/\sqrt{1-\rho}\big)$, where $\rho$ characterizes the connectivity of the network. This represents a significant improvement with respect to existing, statistically oblivious, distributed Newton-based methods over networks.

Although model-based and model-free approaches to learning the control of systems have achieved impressive results on standard benchmarks, generalization to task variations is still lacking. Recent results suggest that generalization for standard architectures improves only after obtaining exhaustive amounts of data. We give evidence that generalization capabilities are in many cases bottlenecked by the inability to generalize on the combinatorial aspects of the problem. We show that, for a certain subclass of the MDP framework, this can be alleviated by a neuro-algorithmic policy architecture that embeds a time-dependent shortest path solver in a deep neural network. Trained end-to-end via blackbox-differentiation, this method leads to considerable improvement in generalization capabilities in the low-data regime.

Reconstructing continuous surfaces from 3D point clouds is a fundamental operation in 3D geometry processing. Several recent state-of-the-art methods address this problem using neural networks to learn signed distance functions (SDFs). In this paper, we introduce Neural-Pull, a new approach that is simple and leads to high quality SDFs. Specifically, we train a neural network to pull query 3D locations to their closest points on the surface using the predicted signed distance values and the gradient at the query locations, both of which are computed by the network itself. The pulling operation moves each query location with a stride given by the distance predicted by the network. Based on the sign of the distance, this may move the query location along or against the direction of the gradient of the SDF. This is a differentiable operation that allows us to update the signed distance value and the gradient simultaneously during training. Our outperforming results under widely used benchmarks demonstrate that we can learn SDFs more accurately and flexibly for surface reconstruction and single image reconstruction than the state-of-the-art methods. Our code and data are available at https://github.com/mabaorui/NeuralPull.

Data transformations (e.g. rotations, reflections, and cropping) play an important role in self-supervised learning. Typically, images are transformed into different views, and neural networks trained on tasks involving these views produce useful feature representations for downstream tasks, including anomaly detection. However, for anomaly detection beyond image data, it is often unclear which transformations to use. Here we present a simple end-to-end procedure for anomaly detection with learnable transformations. The key idea is to embed the transformed data into a semantic space such that the transformed data still resemble their untransformed form, while different transformations are easily distinguishable. Extensive experiments on time series show that our proposed method outperforms existing approaches in the one-vs.-rest setting and is competitive in the more challenging n-vs.-rest anomaly-detection task. On medical and cyber-security tabular data, our method learns domain-specific transformations and detects anomalies more accurately than previous work.

The remarkable performance achieved by Deep Neural Networks (DNNs) in many applications is followed by the rising concern about data privacy and security. Since DNNs usually require large datasets to train, many practitioners scrape data from external sources such as the Internet. However, an external data owner may not be willing to let this happen, causing legal or ethical issues. In this paper, we study the generalization attacks against DNNs, where an attacker aims to slightly modify training data in order to spoil the training process such that a trained network lacks generalizability. These attacks can be performed by data owners and protect data from unexpected use. However, there is currently no efficient generalization attack against DNNs due to the complexity of a bilevel optimization involved. We propose the Neural Tangent Generalization Attack (NTGA) that, to the best of our knowledge, is the first work enabling clean-label, black-box generalization attack against DNNs. We conduct extensive experiments, and the empirical results demonstrate the effectiveness of NTGA. Our code and perturbed datasets are available at: https://github.com/lionelmessi6410/ntga.

Symbolic equations are at the core of scientific discovery. The task of discovering the underlying equation from a set of input-output pairs is called symbolic regression. Traditionally, symbolic regression methods use hand-designed strategies that do not improve with experience. In this paper, we introduce the first symbolic regression method that leverages large scale pre-training. We procedurally generate an unbounded set of equations, and simultaneously pre-train a Transformer to predict the symbolic equation from a corresponding set of input-output-pairs. At test time, we query the model on a new set of points and use its output to guide the search for the equation. We show empirically that this approach can re-discover a set of well-known physical equations, and that it improves over time with more data and compute.

Stochastic differential equations (SDEs) are a staple of mathematical modelling of temporal dynamics. However, a fundamental limitation has been that such models have typically been relatively inflexible, which recent work introducing Neural SDEs has sought to solve. Here, we show that the current classical approach to fitting SDEs may be approached as a special case of (Wasserstein) GANs, and in doing so the neural and classical regimes may be brought together. The input noise is Brownian motion, the output samples are time-evolving paths produced by a numerical solver, and by parameterising a discriminator as a Neural Controlled Differential Equation (CDE), we obtain Neural SDEs as (in modern machine learning parlance) continuous-time generative time series models. Unlike previous work on this problem, this is a direct extension of the classical approach without reference to either prespecified statistics or density functions. Arbitrary drift and diffusions are admissible, so as the Wasserstein loss has a unique global minima, in the infinite data limit \textit{any} SDE may be learnt.

Neural controlled differential equations (CDEs) are the continuous-time analogue of recurrent neural networks, as Neural ODEs are to residual networks, and offer a memory-efficient continuous-time way to model functions of potentially irregular time series. Existing methods for computing the forward pass of a Neural CDE involve embedding the incoming time series into path space, often via interpolation, and using evaluations of this path to drive the hidden state. Here, we use rough path theory to extend this formulation. Instead of directly embedding into path space, we instead represent the input signal over small time intervals through its \textit{log-signature}, which are statistics describing how the signal drives a CDE. This is the approach for solving \textit{rough differential equations} (RDEs), and correspondingly we describe our main contribution as the introduction of Neural RDEs. This extension has a purpose: by generalising the Neural CDE approach to a broader class of driving signals, we demonstrate particular advantages for tackling long time series. In this regime, we demonstrate efficacy on problems of length up to 17k observations and observe significant training speed-ups, improvements in model performance, and reduced memory requirements compared to existing approaches.

Modeling the time-series of high-dimensional, longitudinal data is important for predicting patient disease progression. However, existing neural network based approaches that learn representations of patient state, while very flexible, are susceptible to overfitting. We propose a deep generative model that makes use of a novel attention-based neural architecture inspired by the physics of how treatments affect disease state. The result is a scalable and accurate model of high-dimensional patient biomarkers as they vary over time. Our proposed model yields significant improvements in generalization and, on real-world clinical data, provides interpretable insights into the dynamics of cancer progression.

Recently, neural implicit functions have achieved impressive results for encoding 3D shapes. Conditioning on low-dimensional latent codes generalises a single implicit function to learn shared representation space for a variety of shapes, with the advantage of smooth interpolation. While the benefits from the global latent space do not correspond to explicit points at local level, we propose to track the continuous point trajectory by matching implicit features with the latent code interpolating between shapes, from which we corroborate the hierarchical functionality of the deep implicit functions, where early layers map the latent code to fitting the coarse shape structure, and deeper layers further refine the shape details. Furthermore, the structured representation space of implicit functions enables to apply feature matching for shape deformation, with the benefits to handle topology and semantics inconsistency, such as from an armchair to a chair with no arms, without explicit flow functions or manual annotations.

The time and effort involved in hand-designing deep neural networks is immense. This has prompted the development of Neural Architecture Search (NAS) techniques to automate this design. However, NAS algorithms tend to be slow and expensive; they need to train vast numbers of candidate networks to inform the search process. This could be alleviated if we could partially predict a network’s trained accuracy from its initial state. In this work, we examine the overlap of activations between datapoints in untrained networks and motivate how this can give a measure which is usefully indicative of a network’s trained performance. We incorporate this measure into a simple algorithm that allows us to search for powerful networks without any training in a matter of seconds on a single GPU, and verify its effectiveness on NAS-Bench-101, NAS-Bench-201, NATS-Bench, and Network Design Spaces. Our approach can be readily combined with more expensive search methods; we examine a simple adaptation of regularised evolutionary search. Code for reproducing our experiments is available at https://github.com/BayesWatch/nas-without-training.

Influence maximization is the task of selecting a small number of seed nodes in a social network to maximize the spread of the influence from these seeds, and it has been widely investigated in the past two decades. In the canonical setting, the whole social network as well as its diffusion parameters is given as input. In this paper, we consider the more realistic sampling setting where the network is unknown and we only have a set of passively observed cascades that record the set of activated nodes at each diffusion step. We study the task of influence maximization from these cascade samples (IMS), and present constant approximation algorithms for this task under mild conditions on the seed set distribution. To achieve the optimization goal, we also provide a novel solution to the network inference problem, that is, learning diffusion parameters and the network structure from the cascade data. Comparing with prior solutions, our network inference algorithm requires weaker assumptions and does not rely on maximum-likelihood estimation and convex programming. Our IMS algorithms enhance the learning-and-then-optimization approach by allowing a constant approximation ratio even when the diffusion parameters are hard to learn, and we do not need any assumption related to the network structure or diffusion parameters.