ICML 2022 Papers

Spiking neural networks (SNNs) that mimic information transmission in the brain can energy-efficiently process spatio-temporal information through discrete and sparse spikes, thereby receiving considerable attention. To improve accuracy and energy efficiency of SNNs, most previous studies have focused solely on training methods, and the effect of architecture has rarely been studied. We investigate the design choices used in the previous studies in terms of the accuracy and number of spikes and figure out that they are not best-suited for SNNs. To further improve the accuracy and reduce the spikes generated by SNNs, we propose a spike-aware neural architecture search framework called AutoSNN. We define a search space consisting of architectures without undesirable design choices. To enable the spike-aware architecture search, we introduce a fitness that considers both the accuracy and number of spikes. AutoSNN successfully searches for SNN architectures that outperform hand-crafted SNNs in accuracy and energy efficiency. We thoroughly demonstrate the effectiveness of AutoSNN on various datasets including neuromorphic datasets.

Physical modeling is critical for many modern science and engineering applications. From a data science or machine learning perspective, where more domain-agnostic, data-driven models are pervasive, physical knowledge {—} often expressed as differential equations {—} is valuable in that it is complementary to data, and it can potentially help overcome issues such as data sparsity, noise, and inaccuracy. In this work, we propose a simple, yet powerful and general framework {—} AutoIP, for Automatically Incorporating Physics {—} that can integrate all kinds of differential equations into Gaussian Processes (GPs) to enhance prediction accuracy and uncertainty quantification. These equations can be linear or nonlinear, spatial, temporal, or spatio-temporal, complete or incomplete with unknown source terms, and so on. Based on kernel differentiation, we construct a GP prior to sample the values of the target function, equation related derivatives, and latent source functions, which are all jointly from a multivariate Gaussian distribution. The sampled values are fed to two likelihoods: one to fit the observations, and the other to conform to the equation. We use the whitening method to evade the strong dependency between the sampled function values and kernel parameters, and we develop a stochastic variational learning algorithm. AutoIP shows improvement upon vanilla GPs in both simulation and several real-world applications, even using rough, incomplete equations.

Supervised learning can improve the design of state-of-the-art solvers for combinatorial problems, but labelling large numbers of combinatorial instances is often impractical due to exponential worst-case complexity. Inspired by the recent success of contrastive pre-training for images, we conduct a scientific study of the effect of augmentation design on contrastive pre-training for the Boolean satisfiability problem. While typical graph contrastive pre-training uses label-agnostic augmentations, our key insight is that many combinatorial problems have well-studied invariances, which allow for the design of label-preserving augmentations. We find that label-preserving augmentations are critical for the success of contrastive pre-training. We show that our representations are able to achieve comparable test accuracy to fully-supervised learning while using only 1% of the labels. We also demonstrate that our representations are more transferable to larger problems from unseen domains. Our code is available at https://github.com/h4duan/contrastive-sat.

Polythetic classifications, based on shared patterns of features that need neither be universal nor constant among members of a class, are common in the natural world and greatly outnumber monothetic classifications over a set of features. We show that threshold meta-learners, such as Prototypical Networks, require an embedding dimension that is exponential in the number of task-relevant features to emulate these functions. In contrast, attentional classifiers, such as Matching Networks, are polythetic by default and able to solve these problems with a linear embedding dimension. However, we find that in the presence of task-irrelevant features, inherent to meta-learning problems, attentional models are susceptible to misclassification. To address this challenge, we propose a self-attention feature-selection mechanism that adaptively dilutes non-discriminative features. We demonstrate the effectiveness of our approach in meta-learning Boolean functions, and synthetic and real-world few-shot learning tasks.

We study the problem of Gaussian bandits with general side information, as first introduced by Wu, Szepesvári, and György. In this setting, the play of an arm reveals information about other arms, according to an arbitrary

To solve difficult tasks, humans ask questions to acquire knowledge from external sources. In contrast, classical reinforcement learning agents lack such an ability and often resort to exploratory behavior. This is exacerbated as few present-day environments support querying for knowledge. In order to study how agents can be taught to query external knowledge via language, we first introduce two new environments: the grid-world-based Q-BabyAI and the text-based Q-TextWorld. In addition to physical interactions, an agent can query an external knowledge source specialized for these environments to gather information. Second, we propose the ‘Asking for Knowledge’ (AFK) agent, which learns to generate language commands to query for meaningful knowledge that helps solve the tasks. AFK leverages a non-parametric memory, a pointer mechanism and an episodic exploration bonus to tackle (1) irrelevant information, (2) a large query language space, (3) delayed reward for making meaningful queries. Extensive experiments demonstrate that the AFK agent outperforms recent baselines on the challenging Q-BabyAI and Q-TextWorld environments.

With growing concerns regarding data privacy and rapid increase in data volume, Federated Learning (FL) has become an important learning paradigm. However, jointly learning a deep neural network model in a FL setting proves to be a non-trivial task because of the complexities associated with the neural networks, such as varied architectures across clients, permutation invariance of the neurons, and presence of non-linear transformations in each layer. This work introduces a novel framework, Federated Heterogeneous Neural Networks (FedHeNN), that allows each client to build a personalised model without enforcing a common architecture across clients. This allows each client to optimize with respect to local data and compute constraints, while still benefiting from the learnings of other (potentially more powerful) clients. The key idea of FedHeNN is to use the instance-level representations obtained from peer clients to guide the simultaneous training on each client. The extensive experimental results demonstrate that the FedHeNN framework is capable of learning better performing models on clients in both the settings of homogeneous and heterogeneous architectures across clients.

Incorporating symmetry as an inductive bias into neural network architecture has led to improvements in generalization, data efficiency, and physical consistency in dynamics modeling. Methods such as CNNs or equivariant neural networks use weight tying to enforce symmetries such as shift invariance or rotational equivariance. However, despite the fact that physical laws obey many symmetries, real-world dynamical data rarely conforms to strict mathematical symmetry either due to noisy or incomplete data or to symmetry breaking features in the underlying dynamical system. We explore approximately equivariant networks which are biased towards preserving symmetry but are not strictly constrained to do so. By relaxing equivariance constraints, we find that our models can outperform both baselines with no symmetry bias and baselines with overly strict symmetry in both simulated turbulence domains and real-world multi-stream jet flow.

In this paper, we consider approximate Frank-Wolfe (FW) algorithms to solve convex optimization problems over graph-structured support sets where the linear minimization oracle (LMO) cannot be efficiently obtained in general. We first demonstrate that two popular approximation assumptions (additive and multiplicative gap errors) are not applicable in that no cheap gap-approximate LMO oracle exists. Thus, approximate dual maximization oracles (DMO) are proposed, which approximate the inner product rather than the gap. We prove that the standard FW method using a $\delta$-approximate DMO converges as $O((1-\delta) \sqrt{s}/\delta)$ in the worst case, and as $O(L/(\delta^2 t))$ over a $\delta$-relaxation of the constraint set. Furthermore, when the solution is on the boundary, a variant of FW converges as $O(1/t^2)$ under the quadratic growth assumption. Our empirical results suggest that even these improved bounds are pessimistic, showing fast convergence in recovering real-world images with graph-structured sparsity.

Approximate Bayesian computation (ABC) is a popular likelihood-free inference method for models with intractable likelihood functions. As ABC methods usually rely on comparing summary statistics of observed and simulated data, the choice of the statistics is crucial. This choice involves a trade-off between loss of information and dimensionality reduction, and is often determined based on domain knowledge. However, handcrafting and selecting suitable statistics is a laborious task involving multiple trial-and-error steps. In this work, we introduce an active learning method for ABC statistics selection which reduces the domain expert’s work considerably. By involving the experts, we are able to handle misspecified models, unlike the existing dimension reduction methods. Moreover, empirical results show better posterior estimates than with existing methods, when the simulation budget is limited.

One important aspect of understanding behaviors of information cascades is to be able to accurately predict their popularity, that is, their message counts at any future time. Self-exciting Hawkes processes have been widely adopted for such tasks due to their success in describing cascading behaviors. In this paper, for general, marked Hawkes point processes, we present closed-form expressions for the mean and variance of future event counts, conditioned on observed events. Furthermore, these expressions allow us to develop a predictive approach, namely, Cascade Anytime Size Prediction via self-Exciting Regression model (CASPER), which is specifically tailored to popularity prediction, unlike existing generative approaches {–} based on point processes {–} for the same task. We showcase CASPER’s merits via experiments entailing both synthetic and real-world data, and demonstrate that it considerably improves upon prior works in terms of accuracy, especially for early-stage prediction.

The prototypical approach to reinforcement learning involves training policies tailored to a particular agent from scratch for every new morphology. Recent work aims to eliminate the re-training of policies by investigating whether a morphology-agnostic policy, trained on a diverse set of agents with similar task objectives, can be transferred to new agents with unseen morphologies without re-training. This is a challenging problem that required previous approaches to use hand-designed descriptions of the new agent’s morphology. Instead of hand-designing this description, we propose a data-driven method that learns a representation of morphology directly from the reinforcement learning objective. Ours is the first reinforcement learning algorithm that can train a policy to generalize to new agent morphologies without requiring a description of the agent’s morphology in advance. We evaluate our approach on the standard benchmark for agent-agnostic control, and improve over the current state of the art in zero-shot generalization to new agents. Importantly, our method attains good performance without an explicit description of morphology.

Injecting artificial noise into gradient descent (GD) is commonly employed to improve the performance of machine learning models. Usually, uncorrelated noise is used in such perturbed gradient descent (PGD) methods. It is, however, not known if this is optimal or whether other types of noise could provide better generalization performance. In this paper, we zoom in on the problem of correlating the perturbations of consecutive PGD steps. We consider a variety of objective functions for which we find that GD with anticorrelated perturbations ("Anti-PGD") generalizes significantly better than GD and standard (uncorrelated) PGD. To support these experimental findings, we also derive a theoretical analysis that demonstrates that Anti-PGD moves to wider minima, while GD and PGD remain stuck in suboptimal regions or even diverge. This new connection between anticorrelated noise and generalization opens the field to novel ways to exploit noise for training machine learning models.

Computational antibody design seeks to automatically create an antibody that binds to an antigen. The binding affinity is governed by the 3D binding interface where antibody residues (paratope) closely interact with antigen residues (epitope). Thus, the key question of antibody design is how to predict the 3D paratope-epitope complex (i.e., docking) for paratope generation. In this paper, we propose a new model called Hierarchical Structure Refinement Network (HSRN) for paratope docking and design. During docking, HSRN employs a hierarchical message passing network to predict atomic forces and use them to refine a binding complex in an iterative, equivariant manner. During generation, its autoregressive decoder progressively docks generated paratopes and builds a geometric representation of the binding interface to guide the next residue choice. Our results show that HSRN significantly outperforms prior state-of-the-art on paratope docking and design benchmarks.

Weight sharing is a popular approach to reduce the training cost of neural architecture search (NAS) by reusing the weights of shared operators from previously trained child models. However, the rank correlation between the estimated accuracy and ground truth accuracy of those child models is low due to the interference among different child models caused by weight sharing. In this paper, we investigate the interference issue by sampling different child models and calculating the gradient similarity of shared operators, and observe that: 1) the interference on a shared operator between two child models is positively correlated with the number of different operators between them; 2) the interference is smaller when the inputs and outputs of the shared operator are more similar. Inspired by these two observations, we propose two approaches to mitigate the interference: 1) rather than randomly sampling child models for optimization, we propose a gradual modification scheme by modifying one operator between adjacent optimization steps to minimize the interference on the shared operators; 2) forcing the inputs and outputs of the operator across all child models to be similar to reduce the interference. Experiments on a BERT search space verify that mitigating interference via each of our proposed methods improves the rank correlation of super-pet and combining both methods can achieve better results. Our discovered architecture outperforms RoBERTa$_{\rm base}$ by 1.1 and 0.6 points and ELECTRA$_{\rm base}$ by 1.6 and 1.1 points on the dev and test set of GLUE benchmark. Extensive results on the BERT compression, reading comprehension and large-scale image classification tasks also demonstrate the effectiveness and generality of our proposed methods.

Replay buffers are a key component in many reinforcement learning schemes. Yet, their theoretical properties are not fully understood. In this paper we analyze a system where a stochastic process X is pushed into a replay buffer and then randomly sampled to generate a stochastic process Y from the replay buffer. We provide an analysis of the properties of the sampled process such as stationarity, Markovity and autocorrelation in terms of the properties of the original process. Our theoretical analysis sheds light on why replay buffer may be a good de-correlator. Our analysis provides theoretical tools for proving the convergence of replay buffer based algorithms which are prevalent in reinforcement learning schemes.

Real-world networks often come with side information that can help to improve the performance of network analysis tasks such as clustering. Despite a large number of empirical and theoretical studies conducted on network clustering methods during the past decade, the added value of side information and the methods used to incorporate it optimally in clustering algorithms are relatively less understood. We propose a new iterative algorithm to cluster networks with side information for nodes (in the form of covariates) and show that our algorithm is optimal under the Contextual Symmetric Stochastic Block Model. Our algorithm can be applied to general Contextual Stochastic Block Models and avoids hyperparameter tuning in contrast to previously proposed methods. We confirm our theoretical results on synthetic data experiments where our algorithm significantly outperforms other methods, and show that it can also be applied to signed graphs. Finally we demonstrate the practical interest of our method on real data.

Inversion techniques are widely used to reconstruct subsurface physical properties (e.g., velocity, conductivity) from surface-based geophysical measurements (e.g., seismic, electric/magnetic (EM) data). The problems are governed by partial differential equations (PDEs) like the wave or Maxwell’s equations. Solving geophysical inversion problems is challenging due to the ill-posedness and high computational cost. To alleviate those issues, recent studies leverage deep neural networks to learn the inversion mappings from measurements to the property directly. In this paper, we show that such a mapping can be well modeled by a very shallow (but not wide) network with only five layers. This is achieved based on our new finding of an intriguing property: a near-linear relationship between the input and output, after applying integral transform in high dimensional space. In particular, when dealing with the inversion from seismic data to subsurface velocity governed by a wave equation, the integral results of velocity with Gaussian kernels are linearly correlated to the integral of seismic data with sine kernels. Furthermore, this property can be easily turned into a light-weight encoder-decoder network for inversion. The encoder contains the integration of seismic data and the linear transformation without need for fine-tuning. The decoder only consists of a single transformer block to reverse the integral of velocity. Experiments show that this interesting property holds for two geophysics inversion problems over four different datasets. Compared to much deeper InversionNet, our method achieves comparable accuracy, but consumes significantly fewer parameters

This paper introduces the notion of “Initial Alignment” (INAL) between a neural network at initialization and a target function. It is proved that if a network and a Boolean target function do not have a noticeable INAL, then noisy gradient descent with normalized i.i.d. initialization will not learn in polynomial time. Thus a certain amount of knowledge about the target (measured by the INAL) is needed in the architecture design. This also provides an answer to an open problem posed in (AS-NeurIPS’20). The results are based on deriving lower-bounds for descent algorithms on symmetric neural networks without explicit knowledge of the target function beyond its INAL.